Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework

Martijn Oele; Rajat Majumder; Ryan A. Beck; Shiv Upadhyay; Xiaosong Li

REVIEW 3 major objections 5 minor 300 references

Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework

T0 review · 3 major / 5 minor · reviewed 2026-08-16 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read 4C-MRPT2 gives a working four-component multireference second-order perturbation theory for the Dirac-Coulomb-Breit Hamiltonian, and the benchmark calculations show the Breit contribution reaches about 4% of the total correlation energy…

desk verdict Useful first implementation of four-component MRPT2 with Breit, but the headline 4% Breit share for Xe rests on full-space PT2 energies that have no variational benchmark. read the letter →

arxiv 2608.11529 v1 pith:BTKDH5EO submitted 2026-08-12 physics.chem-ph

Rajat Majumder , Shiv Upadhyay , Ryan A. Beck , Martijn Oele , Xiaosong Li This is my paper · ORCID

classification physics.chem-ph

keywords four-componentrelativisticquantumchemistrymultireferenceperturbationtheoryDirac-Coulomb-BreitHamiltonianno-virtual-pairapproximationSTP-DASelectroncorrelationfine-structuresplittingsheavy-elementatoms

verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper introduces a four-component multireference second-order perturbation theory, 4C-MRPT2, built on the small tensor product distributed active space (STP-DAS) framework, so that the perturbative correction can run over very large external determinant spaces without the memory bottleneck of conventional four-component configuration interaction. The working equations are formulated for the Dirac-Coulomb (DC), Dirac-Coulomb-Gaunt (DCG), and Dirac-Coulomb-Breit (DCB) Hamiltonians, which means the Breit interaction enters consistently at both the reference and the perturbation levels. Benchmarks on Ne through Xe recover all-electron dynamic correlation from the full positive-energy orbital space and show that the Breit contribution to the total correlation energy grows steeply with atomic number, reaching approximately 4% for xenon. For the gallium and indium $^2P$ ground states, adding the second-order correction moves fine-structure splittings from 12-15% error to within a few percent of experiment. A sympathetic reader would care because a practical four-component MRPT2 with explicit Breit interactions has been an open gap between two-component relativistic methods and full four-component CI.

What carries the argument

The load-bearing machinery is the STP-DAS decomposition of the external configuration space, combined with the no-virtual-pair positive-energy spinor basis and the relativistic integral transformation for the DC, DCG, and DCB Hamiltonians. In STP-DAS, each external determinant is represented as a tensor product of sub-determinants from distributed active subspaces, and the Hamiltonian couplings between reference and external spaces are built as a sequence of tensor loops (the $\sigma$-build), so the full external expansion never has to be stored globally. The perturbative step uses an Epstein-Nesbet partitioning in which the zeroth-order Hamiltonian is block-diagonal in the reference space and diagonal on external determinants, giving $E^{(2)}_m = \sum_{K^+ \in Q^+} |\sigma_{m,K^+}|^2 / (E^{(0)}_m - E_{K^+K^+})$. The reference wavefunctions come from four-component CASCI or CASSCF with the positive-energy projection, and the AO-to-MO two-electron integral transformation is the main computational bottleneck once the Hamiltonian is upgraded from DC to DCB.

What would settle it

Run the xenon $^1S_0$ 4C-MRPT2 calculation in progressively larger basis sets (for example Dyall cv3z, cv4z, and beyond) and track the DCB-minus-DC correlation gap of 2.03 eV: if the gap grows by more than a few tenths of an electronvolt as the virtual space expands, the 4% Breit share is not converged. A second check is to compare with a treatment that includes negative-energy pair contributions, since the present method restricts the correlated space to positive-energy spinors.

Watch

Extended reading notes

Core claim

The central claim is that a scalable four-component multireference perturbation theory at second order can be built for the Dirac-Coulomb-Breit Hamiltonian, and that including the Breit interaction changes the quantitative picture of relativistic correlation in heavy atoms. Within the no-virtual-pair approximation, the second-order correction is evaluated as a sum over all single and double excitations from the active space into the positive-energy external spinor space, with the Epstein-Nesbet denominator $\Delta E = E^{(0)}_m - E_{K^+K^+}$. The paper reports that the DCB-minus-DC correlation energy difference grows from 0.05 eV for Ne to 2.03 eV for Xe, about 4% of the total correlation energy at this level, and that the Gaunt approximation overestimates this Breit contribution because it omits the partial cancellation from the gauge term. It further finds that the second-order correlation energy depends only weakly on whether the reference orbitals come from 4C-CASCI, 4C-CASSCF+, or 4C-CASSCF$\pm$, and that freezing high-lying virtual spinors is a cheap approximation while freezing the entire 3d core in gallium removes about a third of the correlation.

Load-bearing premise

The load-bearing premise is the no-virtual-pair approximation, namely that excluding negative-energy molecular spinors from both the reference and the perturbation leaves the reported correlation energies and the 4% Breit share essentially unchanged.

Editorial extensions

If this is right

All-electron four-component correlation calculations for heavy elements become feasible, because the STP-DAS traversal keeps the external-space memory footprint small even when the perturbation runs over hundreds of spinors.
The Breit interaction should be retained in four-component correlation treatments of heavy atoms: its contribution to the total correlation energy grows with nuclear charge and is roughly 4% for xenon at this level.
The Gaunt-only approximation overestimates the Breit correlation because it omits the gauge term that cancels part of the Gaunt contribution, so DCB results are the safer benchmark.
Frozen-virtual and frozen-core approximations are practical: discarding the top 20% of virtual spinors changes the correlation energy by under 1% for Ga and In, although freezing the full 3d core in Ga removes about a third of the correlation.
Because the PT2 energy depends only weakly on the reference orbital choice, cheaper references such as canonical HF or 4C-CASCI can be used without losing much of the recovered dynamic correlation.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

Editorial inference: the observed weak dependence on reference orbitals suggests 4C-MRPT2 may be robust for excited states and bond-breaking regions, where state-specific orbital optimization is difficult; the paper demonstrates only ground states, so this remains to be tested.
Editorial inference: since the AO-to-MO integral transformation dominates the DCB wall time (roughly 90%), the practical next step is to accelerate that transformation, for example by Cholesky decomposition or local fitting, which would extend the method to molecules containing several heavy centers.
Editorial inference: extrapolating the reported trend, superheavy elements beyond xenon may show Breit correlation shares of several percent, large enough to affect bond lengths and spin-orbit splittings; this follows from the Z-trend but is not computed in the paper.

Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Desk Editor's Note

read the letter

This paper from the Li group is genuinely new: a four-component multireference second-order perturbation theory that includes the Dirac-Coulomb-Breit Hamiltonian at both the reference and perturbation levels, and does it inside the STP-DAS framework so the external space can be large. The fine-structure splittings for Ga and In come out within a few percent of experiment, and the frozen-core/frozen-virtual analysis gives practical guidance. The paper is also honest about its main weakness: it reports more than 1 eV of overcorrelation relative to MRCISD in a shared correlation space, and it flags the no-virtual-pair limitation in Section 3.2.

The central claim I would push back on is the 2.03 eV / roughly 4% Breit share of the total correlation energy for Xe. That number is a difference of full-space 4C-MRPT2 energies, and there is no variational or higher-order benchmark in that full space. The only head-to-head check, Table 4, shows two things: PT2 overcorrelates by about 1.5 eV, and the Breit difference in that shared space is 0.15 eV at MRPT2 versus 0.28 eV at MRCISD. So the PT2 bias is not Hamiltonian-independent; it materially changes the very quantity the paper highlights. The full-space calculation extends into high-energy core and virtual excitations, where second-order Epstein-Nesbet perturbation theory is least reliable. I do not think this makes the method wrong, but it makes the 4% number unsupported as stated. The NVPA issue is real but secondary: Section 3.2 acknowledges it, and this concern survives even if you accept the NVPA.

What is missing is reproducibility. No code, no input files, no tabulated outputs are provided. For a method paper that is a legitimate referee request, not a fatal flaw. I would send this to peer review, with the request that the authors benchmark full-space PT2 against a systematically enlarged MRCISD or a higher-order PT treatment, and that they provide the Xe data so the Breit difference can be checked. The method itself and the fine-structure results deserve referee time; the quantitative Breit-correlation claim needs support before it becomes a citation-level fact.

Referee Report

3 major / 5 minor

Summary. The manuscript develops a four-component multireference second-order perturbation theory (4C-MRPT2) within the STP-DAS framework for the Dirac-Coulomb (DC), Dirac-Coulomb-Gaunt (DCG), and Dirac-Coulomb-Breit (DCB) Hamiltonians. The formalism uses an Epstein-Nesbet partitioning with a multiconfigurational reference, a positive-energy (no-virtual-pair) Hilbert space, and STP-DAS tensor structure for the external space. Benchmarks cover computational timings for HBr, positive-negative-energy orbital-rotation effects for He-like ions, all-electron noble-gas correlation energies from Ne to Xe, frozen-core and frozen-virtual approximations for Ga and In, and fine-structure splittings for Ga and In. The paper's headline physical claim is that the Breit contribution to all-electron correlation energy increases rapidly with atomic number and is about 2.03 eV (approximately 4% of the total correlation energy) for Xe; it also reports that the method recovers fine-structure splittings to within a few percent of experiment.

Significance. The work is significant for relativistic quantum chemistry if the claims hold. It appears to be the first four-component MRPT2 formulation that treats DCB consistently at the reference and perturbation levels, and the STP-DAS implementation enables external spaces of about 2.17×10^10 determinants. The fine-structure splittings are falsifiable predictions and agree with experiment to within 0.3-4.3%, providing a strong internal check on the method. The formal equations are standard, and no fitted parameters enter the physical claims. However, the headline Breit correlation share is not yet supported by a variational or higher-order benchmark in the full-space regime where it is claimed, and the no-virtual-pair approximation is an acknowledged but unquantified limitation for that specific number.

major comments (3)

[Section 3.3 (Tables 2 and 4)] The central quantitative claim, that the Breit contribution to the all-electron correlation energy of Xe is about 2.03 eV (~4%), is the difference between full-space 4C-MRPT2 DCB and DC energies in Table 2. The only variational check in the paper, Table 4, uses an identical (18e,58o) space for Xe and shows that 4C-MRPT2 overcorrelates by 1.47 eV (DC) and 1.59 eV (DCB) relative to 4C-MRCISD. In that shared space the Breit correlation difference is +0.15 eV for MRPT2 versus +0.28 eV for MRCISD, whereas the full-space Table 2 value is -2.13 eV. The PT2 error is therefore not a uniform shift: it changes the Breit difference by roughly a factor of two in a space about one-seventh the size of the full space (58 of 406 correlated spinors), and the difference changes sign between the shared and full spaces within MRPT2. Because the full-space calculation extends into high-energy core and virtual excitations, where second-order Epstein-Nesbet perturbation theory is least reliable, the 2.03 eV/4% figure has no demonstrated accuracy. The authors should provide a systematic enlargement benchmark (e.g., MRCI, CC, or higher-order PT in progressively larger spaces) or explicitly reframe the number as an exploratory NVPA estimate that is not yet quantitatively benchmarked.
[Section 3.2 (No-virtual-pair approximation)] The NVPA is a stated limitation: the positive-energy-only Hilbert space excludes negative-energy dynamic correlation, and the paper acknowledges that the Breit interaction directly couples positive- and negative-energy states and that negative-energy dynamic correlation can only be captured through a QED treatment. This means the reported Breit correlation contribution is, by construction, incomplete. The paper's own Section 3.2 data show that positive-negative orbital-rotation effects grow strongly with Z and are largest for Breit/Gaunt; a similar growth is plausible for the neglected negative-energy dynamic correlation. The manuscript should either provide a quantitative estimate or bound for this omitted contribution (e.g., via two-component or QED-oriented benchmark studies of heavy atoms or ions) or consistently present the 4% claim as an NVPA-limited value.
[Section 3.3 (Table 2 and surrounding text)] The text in Section 3.3 states that the MRCI correlation energy decreases to -2.35 eV for Xe and that the DC-DCB MRPT2 difference reaches 2.03 eV for Xe. Table 2 lists -2.439 eV for the former; for the latter, the CASSCF+ MRPT2 row gives DCB -55.473 eV and DC -53.343 eV, a difference of 2.130 eV, while the CASCI MRPT2 row gives 1.992 eV. The quoted numbers do not match any row of Table 2, so the discussion should clarify which reference method (CASCI vs CASSCF+) and which row is used for the headline claim, and the numbers must be made internally consistent.

minor comments (5)

[Section 3.1 (Table 1)] The statement that the σ-build and PT2 steps are 'independent of the underlying Hamiltonian' should be clarified as independence of computational cost; the Hamiltonian enters through the transformed two-electron integrals, which are different for DC, DCG, and DCB.
[Section 3.2] There is a typo in 'with he Dyall-cv3z basis'; this should read 'with the Dyall-cv3z basis'.
[Section 2.6] The imaginary level-shift machinery is described but not used in the reported calculations; a sentence explaining why the chosen systems are free of intruder states would help the reader understand the practical need for Section 2.6.
[Section 2.4 (Eqs. 14-16)] The notation in Eqs. (15)-(16), especially the barred Kronecker deltas and the index domains, is dense and would benefit from a worked example or more explicit definitions; the current presentation makes the implementation difficult for readers to verify.
[Section 3.4 (Table 5)] The statement that the DC result for In arises from fortuitous cancellation is helpful; it would be useful to quantify the cancellation (e.g., by separating correlation and two-electron spin-orbit contributions) so that readers can assess how robust the agreement is.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: the central Breit and fine-structure results are benchmarked independently, and cited prior work is infrastructure only.

full rationale

The paper's derivation chain is self-contained with respect to the claims it actually makes. 4C-MRPT2 is defined through the standard Epstein–Nesbet partitioning (Eqs. 9–12) and the second-order correction in Eq. (17); no parameter is fitted and then renamed as a prediction. The central quantitative claim, that the Breit contribution to the Xe correlation energy reaches about 4%, is computed as a direct DCB-minus-DC difference of independently evaluated full-space MRPT2 correlation energies in Table 2, not as a definitional identity or a fitted constant. The method is checked against an external variational benchmark in Table 4, where 4C-MRPT2 and 4C-MRCISD use identical correlation spaces, and against experimental fine-structure splittings in Table 5. Self-citations to earlier work (STP-DAS, 4C-CASSCF, Breit integral transformation) supply algorithmic and methodological infrastructure, but the physical conclusions do not reduce to those citations: the positive/negative-energy rotation analysis in Section 3.2 is presented as a numerical sensitivity study, and the paper explicitly flags that negative-energy dynamic correlation 'lies beyond the NVPA and can only be captured through a quantum electrodynamics (QED) treatment.' That limitation is a correctness or completeness risk, not circularity. Likewise, the absence of a variational benchmark at the full-space MRPT2 level for the Breit share is an accuracy concern, but it does not make the derivation circular. No step in the paper is equivalent, by construction, to its own inputs.

Assumptions & free parameters 4 free parameters · 5 assumptions · 0 invented entities

The central physical claims rest on the no-virtual-pair approximation, the choice of active spaces, and the Epstein-Nesbet partitioning. No new physical entities are introduced. The free parameters are computational settings, not fitted constants, and the results are compared against independent MRCISD and experimental references.

free parameters (4)

CASSCF active spaces for benchmarks = 6e,8o (noble gases); 2e,10o (He-like ions); 3e,8o (Ga, In)
Modeling choices for the multiconfigurational reference; the central physical claims are shown to be only weakly dependent on the reference orbital choice, but the active space sizes are chosen by hand.
Frozen-virtual orbital-energy cutoff = 0.020 E_h
Hand-chosen threshold equal to the 20% truncation of virtual spinors; used to argue transferability of frozen-virtual approximations.
MRCI correlation spaces = 34 spinors for Ne/Ar; 36 spinors for Kr/Xe
Truncated correlation spaces for the variational 4C-MRCI comparison; chosen to include low-lying virtuals and select core shells.
Shared correlation spaces for Table 4 = 56 spinors (Ne); 58 spinors (Ar, Kr, Xe)
Identical correlation spaces for MRCISD and MRPT2 to enable a direct comparison.

assumptions (5)

domain assumption No-virtual-pair approximation: only positive-energy molecular spinors are correlated.
Invoked in Sec. 2.1 and used throughout; excludes negative-energy spinors from the correlated treatment. The paper notes the Breit interaction couples positive- and negative-energy states (Sec. 3.2), so this assumption directly affects the Breit correlation contribution.
standard math Restricted kinetic balance for the small-component basis.
Defined in Eq. (7); standard construction of the small-component basis in four-component Dirac calculations.
domain assumption Finite Gaussian nuclear model.
Stated in Sec. 3; a standard model for finite nuclear size in relativistic calculations.
domain assumption Epstein-Nesbet partition of the zeroth-order Hamiltonian.
Defined in Eq. (11); the external space is diagonal in the zeroth-order Hamiltonian, which is a standard MRPT construction but can lead to intruder states.
domain assumption STP-DAS representation of the external space is complete over all single and double excitations.
Sec. 2.4 states Q+ contains all single- and double-excitation configurations not in the primary space; the DAS partitioning is assumed to preserve this completeness.

how reviews work

0 comments

Cite this review

Pith. "Pith review of Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework." pith.science (2026). https://pith.science/paper/BTKDH5EO

@misc{pith2026260811529,
  author       = {Pith},
  title        = {Pith review of: Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/BTKDH5EO}},
  note         = {Machine review of arXiv:2608.11529}
}

read the original abstract

We present a four-component multireference second-order perturbation theory (4C-MRPT2) within the small tensor product distributed active space (STP-DAS) framework. The formulation is compatible with the Dirac-Coulomb (DC), Dirac-Coulomb-Gaunt (DCG), and Dirac-Coulomb-Breit (DCB) Hamiltonians, and inherits the memory-efficient and massively parallel STP-DAS algorithm, enabling perturbative treatments over very large external spaces. Benchmark calculations on noble-gas and group-13 atoms demonstrate that 4C-MRPT2 efficiently recovers all-electron dynamic correlation while providing new insight into relativistic correlation effects. The calculations show that the Breit contribution to the correlation energy increases rapidly with atomic number and reaches approximately 4% of the total correlation energy for Xe. The method also shows that second-order correlation energies are only weakly dependent on the choice of multiconfigurational reference orbitals, and that frozen-core and frozen-virtual approximations substantially reduce computational cost with minimal loss of accuracy.

Figures

Figures reproduced from arXiv: 2608.11529 by the authors.

**Figure 1.** Orbital partitioning in relativistic MRPT2 within the STP-DAS framework where the boxes symbolize DAS spaces and the correlated regions involved in electronic excitations. (I) Elucidates the formation of configuration categories in CI where electronic excitations are limited to the active region. (II) Elucidates the formation of configuration categories belonging to the external (Q+) space in MRPT2, where singl… view at source ↗

**Figure 2.** Effect of positive–negative-energy spinor rotations in 4C-CASSCF and 4C-MRPT2 for ionized noble gas atoms, isoelectronic with helium. The figure presents the differential 4C-CASSCF and 4C-PT2 energies (shown in Eq. (20) and Eq. (21)) stemming from 4C-CASSCF± and 4C-CASSCF+ references. that freezing the positive–negative-energy orbital rotations leads to overcorrelation in fourcomponent post-SCF calculations. As… view at source ↗

**Figure 4.** Correlation energy (in a.u.) recovered in a) Gallium and b) Indium vs. percentage of virtual spinors included in the external space. The dashed lines denote the untruncated limit for DC-, DCG- and DCBMRPT2, respectively. energy approaches the untruncated 4C-MRPT2 limit. The top-left corner therefore corresponds to the full correlation space calculation. For Ga, the recovered correlation energy decreases steadily a… view at source ↗

Figures from the paper (1 more)

**Figure 3.** Figure 3: Effects of freezing core and virtual molecular spinors using DC-, DCG- and DCB-MRPT2. a) Heatmap demonstrating variations in ground state correlation energies (a.u.) with number of frozen core and virtual spinors for gallium atom. (b) Heatmap demonstrating variation…

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

300 extracted references · 90 canonical work pages

[1]

Chronus Quantum, Beta 2 Version , Author =
[2]

Chronus Quantum, Beta Version , Author =
[3]

Williams-Young and David B

David B. Williams-Young and David B. Lingerfelt and Alessio Petrone and Xiaosong Li , Title =. 2018 , Volume =. doi:, URL =

2018
[4]

2026 , eprint=

Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory , author=. 2026 , eprint=

2026
[5]

and Cooper, Brandon C

Banerjee, Samragni and Li, Run R. and Cooper, Brandon C. and Zhang, Tianyuan and Valeev, Edward F. and Li, Xiaosong and. Relativistic Core--Valence-separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy , journal = APLCP, volume =. 2026 , month =. doi:10.1063/5.028...

work page doi:10.1063/5.0284813 2026
[6]

Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale , journal = NComm, volume =

Agam Shayit and Can Liao and Shiv Upadhyay and Hang Hu and Tianyuan Zhang and. Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale , journal = NComm, volume =. 2025 , doi =

2025
[7]

and Svensson Grape, Erik and Navidi, Golnaz and Griffith, Miles and Marshall, Checkers R

Khaliq, Faiqa and Beck, Ryan A. and Svensson Grape, Erik and Navidi, Golnaz and Griffith, Miles and Marshall, Checkers R. and Li, Xiaosong and Brozek, Carl K. , title =. 2025 , doi =

2025
[8]

and Wang, Tian and Morrison, Gregory and zur Loye, Hans-Conrad and Li, Xiaosong and Reed, Douglas A

Dalton, Connor W. and Wang, Tian and Morrison, Gregory and zur Loye, Hans-Conrad and Li, Xiaosong and Reed, Douglas A. , title =. 2025 , doi =

2025

Show all 300 references

[9]

APL Computational Physics , volume =

Liang, Senwei and Zhu, Linghua and Li, Xiaosong and Yang, Chao , title =. APL Computational Physics , volume =. 2025 , doi =

2025
[10]

and DePrince, A

Bauman, Nicholas and Cunha, Leonardo A. and DePrince, A. Eugene III and Flick, Johannes and Foley, Jonathan J. IV and Govind, Niranjan and Groenhof, Gerrit and Hoffmann, Norah and Kowalski, Karol and Li, Xiaosong and Liebenthal, Marcus and Maitra, Neepa T. and Manderna, Ruby a...

2025
[11]

and Li, Xiaosong and Hammes-Schiffer, Sharon , title =

Garner, Scott M. and Li, Xiaosong and Hammes-Schiffer, Sharon , title =. 2025 , doi =

2025
[12]

2025 , doi =

Zhang, Ziyu and Yang, Xinzheng and Yan, Liang and Jung, Sungwoo and You, Wei and Cao, Ting and Li, Xiaosong , title =. 2025 , doi =

2025
[13]

Cell , volume =

Zizhu Tan and Chia-Heng Hsiung and Jiahui Feng and Yangye Zhang and Yihan Wan and Junlin Chen and Ke Sun and Peilong Lu and Jianyang Zang and Wenxing Yang and Ya Gao and Jiabin Yin and Tong Zhu and Yang Lu and Zijian Pan and Yilong Zou and Can Liao and Xiaosong Li and Yuxuan Y...

2025
[14]

APL Computational Physics , volume =

Li, Xiaosong , title =. APL Computational Physics , volume =. 2025 , doi =

2025
[15]

and Yuwono, Stephen H

Li, Run R. and Yuwono, Stephen H. and Liebenthal, Marcus D. and Zhang, Tianyuan and Li, Xiaosong and DePrince, A. Eugene, III , title =. 2025 , month =. doi:10.1063/5.0278675 , Grants =

2025 doi
[16]

and Yang, Xinzheng and Garratt, Douglas and Henke, Wade C

Ryland, Elizabeth S. and Yang, Xinzheng and Garratt, Douglas and Henke, Wade C. and Kahraman, Abdullah and Taub, Maxwell and Sachs, Michael and Biasin, Elisa and Hampton, Christina Y. and Hoffman, David J. and Coslovich, Giacomo and Kunnus, Kristjan and Dakovski, Georgi L. and...

doi
[17]

and Leshchev, Denis and Weingartz, Nicholas P

Mara, Michael W. and Leshchev, Denis and Weingartz, Nicholas P. and Chan, Arnold M. and Nijhawan, Adam K. and Valentine, Andrew J. S. and Liu, Xiaolin and Kromer, Sarah and Hsu, Darren and Kim, Pyosang and Biasin, Elisa and van Driel, Timothy Brandt and Castellano, Felix N. an...

2025
[18]

2025 , doi =

Yang, Mengqi and Yang, Xinzheng and Lambros, Eleftherios and Upadhyay, Shiv and Yan, Liang and You, Wei and Li, Xiaosong , title =. 2025 , doi =

2025
[19]

and Henke, Wade C

Roget, Sean A. and Henke, Wade C. and Taub, Maxwell and Kim, Pyosang and Yarranton, Jonathan T. and Li, Xiaosong and Mulfort, Karen L. and Chen, Lin X. , TITLE =. Photochem , VOLUME =. 2025 , NUMBER =. doi:10.3390/photochem5020016 , Grants=

2025 doi
[20]

and Taub, Maxwell and Banerjee Ghosh, Rahoul and Pristash, Sarah and Schlenker, Cody W

Liao, Can and Rosenbaum, Cecily and Glaudin, Alexis M. and Taub, Maxwell and Banerjee Ghosh, Rahoul and Pristash, Sarah and Schlenker, Cody W. and Li, Xiaosong , title =. 2025 , doi =

2025
[21]

2025 , doi =

Liang Yan and Xinzheng Yang and Mengqi Yang and Justin Neu and Somayeh Kashani and Rajiv Giridharagopal and Yusuf Olanrewaju and Franky So and David Ginger and Harald Ade and Xiaosong Li and Wei You , title =. 2025 , doi =

2025
[22]

Small Polaron-Induced Ultrafast Ferroelectric Restoration in

Chen, Wenfan and Wang, Tian and Yu, Chun-Chieh and Jing, Yuancheng and Li, Xiaosong and Xiong, Wei , journal = PRX, volume =. Small Polaron-Induced Ultrafast Ferroelectric Restoration in. 2025 , publisher =. doi:10.1103/PhysRevX.15.021046 , Grants =

2025 doi
[23]

and Li, Xiaosong , title =

Truhlar, Donald G. and Li, Xiaosong , title =. 2025 , doi =

2025
[24]

2025 , doi =

Tang, Diandong and Liu, Aodong and Culpitt, Tanner and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2025 , doi =

2025
[25]

and Guo, Hua and Li, Xiaosong , title =

Tang, Diandong and Liao, Can and Taub, Maxwell and Schatz, George C. and Guo, Hua and Li, Xiaosong , title =. 2025 , doi =

2025
[26]

and Li, Xiaosong and Hammes-Schiffer, Sharon , title =

Li, Tao E. and Li, Xiaosong and Hammes-Schiffer, Sharon , title =. 2025 , doi =

2025
[27]

and Li, Run R

Yuwono, Stephen H. and Li, Run R. and Zhang, Tianyuan and Li, Xiaosong and DePrince, A. Eugene, III , title =. 2025 , doi =

2025
[28]

and Ledbetter, Kathryn and Zoric, Marija R

Lim, Hyeongtaek and Yang, Xinzheng and Larsen, Christopher B. and Ledbetter, Kathryn and Zoric, Marija R. and Raj, Sumana L. and Kumar, Gaurav and Powers-Riggs, Natalia and Hoffmann, Matthias C. and Chollet, Matthieu and Gee, Leland B. and van Driel, Tim B. and Alonso-Mori, Ro...

2025
[29]

and Upadhyay, Shiv and Li, Xiaosong and Hammes-Schiffer, Sharon , title =

Garner, Scott M. and Upadhyay, Shiv and Li, Xiaosong and Hammes-Schiffer, Sharon , title =. 2025 , doi =

2025
[30]

Roadmap on Methods and Software for Electronic Structure Based Simulations in Chemistry and Materials , journal =

Blum, Volker and Asahi, Ryoji and Autschbach, Jochen and Bannwarth, Christoph and Bihlmayer, Gustav and Bl\". Roadmap on Methods and Software for Electronic Structure Based Simulations in Chemistry and Materials , journal =. doi:10.1088/2516-1075/ad48ec , year =

doi
[31]

Kim, Pyosang and Roy, Subhangi and Valentine, Andrew J. S. and Liu, Xiaolin and Kromer, Sarah and Kim, Tae Wu and Li, Xiaosong and Castellano, Felix N. and Chen, Lin X. Real-Time Capture of Nuclear Motions Influencing Photoinduced Electron Transfer. 2024. doi:10.1039/D4SC01876A

2024 doi
[32]

2024 , doi =

Tang, Diandong and Sun, Shichao and Li, Xiaosong , title =. 2024 , doi =

2024
[33]

2024 , month =

Liang, Senwei and Zhu, Linghua and Liu, Xiaolin and Yang, Chao and Li, Xiaosong , title = ". 2024 , month =. doi:10.1063/5.0219663 , Grants =

2024 doi
[34]

and Zhang, Tianyuan and Shayit, Agam and Knecht, Stefan and Li, Xiaosong , title = "

Hu, Hang and Upadhyay, Shiv and Lu, Lixin and Jenkins, Andrew J. and Zhang, Tianyuan and Shayit, Agam and Knecht, Stefan and Li, Xiaosong , title = ". 2024 , month =. doi:10.1063/5.0227122 , Grants=

2024 doi
[35]

and Liao, Can and Shumilov, Kirill D

Hoyer, Chad E. and Liao, Can and Shumilov, Kirill D. and Zhang, Tianyuan and Li, Xiaosong , title =. 2024 , doi =

2024
[36]

Dou, Dehai and Zhou, Xin and Wang, Tian and Yang, Qiqi and Tan, Xiao and Ling, Zhitian and Manz, Marvin and Liu, Xiaomin and Wetzelaer, Gert-Jan A. H. and Li, Xiaosong and Baumgarten, Martin and Blom, Paul W. M. and Li, Yungui , title =. Advanced Optical Materials , year =. do...

doi
[37]

and Li, Xiaosong , title =

Kovtun, Mikael and Lambros, Eleftherios and Liu, Aodong and Tang, Diandong and Williams-Young, David B. and Li, Xiaosong , title =. 2024 , doi =

2024
[38]

and Li, Run R

Yuwono, Stephen H. and Li, Run R. and Zhang, Tianyuan and Surjuse, Kshitijkumar A. and Valeev, Edward F. and Li, Xiaosong and Eugene DePrince, A. III , title =. 2024 , doi =

2024
[39]

and Li, Xiaosong and Mukamel, Shaul , title =

Sun, Shichao and Gu, Bing and Hu, Hang and Lu, Lixin and Tang, Diandong and Chernyak, Vladimir Y. and Li, Xiaosong and Mukamel, Shaul , title =. 2024 , doi =

2024
[40]

2024 , doi =

Li, Hao and Wang, Tian and Han, Jiaojiao and Xu, Ying and Kang, Xi and Li, Xiaosong and Zhu, Manzhou , title =. 2024 , doi =

2024
[41]

and Upadhyay, Shiv and Li, Xiaosong and Hammes-Schiffer, Sharon , title =

Garner, Scott M. and Upadhyay, Shiv and Li, Xiaosong and Hammes-Schiffer, Sharon , title =. 2024 , doi =

2024
[42]

and Weingartz, Nicholas P

Mara, Michael W. and Weingartz, Nicholas P. and Leshchev, Denis and Hsu, Darren and Valentine, Andrew and Mills, Alexis and Roy, Subhangi and Chakraborty, Arnab and Kim, Pyosang and Biasin, Elisa and Haldrup, Kristoffer and Kirschner, Matthew S. and Rimmerman, Dolev and Cholle...

2024
[43]

and Valeev, Edward F

Zhang, Tianyuan and Banerjee, Samragni and Koulias, Lauren N. and Valeev, Edward F. and DePrince, A. Eugene III and Li, Xiaosong , title =. 2024 , doi =

2024
[44]

and Jenkins, Andrew J

Shumilov, Kirill D. and Jenkins, Andrew J. and La Pierre, Henry S. and Vlaisavljevich, Bess and Li, Xiaosong , title =. 2024 , doi =

2024
[45]

and Hammes-Schiffer, Sharon and Li, Xiaosong , title =

Lambros, Eleftherios and Fetherolf, Jonathan H. and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2024 , doi =

2024
[46]

and Xie, Zhu-Lin and Liu, Xiaolin and Li, Xiaosong and Mulfort, Karen L

Phelan, Brian T. and Xie, Zhu-Lin and Liu, Xiaolin and Li, Xiaosong and Mulfort, Karen L. and Chen, Lin X. , title = ". 2024 , month =. doi:10.1063/5.0188245 , Grants =

2024 doi
[47]

and Liao, Can and Otte, Kaitlyn S

Tateyama, Haruko and Boggiano, Andrew C. and Liao, Can and Otte, Kaitlyn S. and Li, Xiaosong and La Pierre, Henry S. , title =. 2024 , doi =

2024
[48]

and Banerjee Ghosh, Rahoul and Jenkins, Andrew J

Liao, Can and Hoyer, Chad E. and Banerjee Ghosh, Rahoul and Jenkins, Andrew J. and Knecht, Stefan and Frisch, Michael J. and Li, Xiaosong , title =. 2024 , doi =

2024
[49]

2024 , doi =

Zhu, Linghua and Liang, Senwei and Yang, Chao and Li, Xiaosong , title =. 2024 , doi =

2024
[50]

and Shumilov, Kirill and Jenkins, Andrew J

Ehrman, Jordan N. and Shumilov, Kirill and Jenkins, Andrew J. and Kasper, Joseph M. and Vitova, Tonya and Batista, Enrique R. and Yang, Ping and Li, Xiaosong , title =. JACS Au , volume =. 2024 , doi =

2024
[51]

and Krajewski, Sebastian M

Sandeno, Soren F. and Krajewski, Sebastian M. and Beck, Ryan A. and Kaminsky, Werner and Li, Xiaosong and Cossairt, Brandi M. , title =. ACS Central Science , volume =. 2024 , doi =

2024
[52]

and Liu, Xiaolin and Kumar, Gaurav and Raj, Sumana L

Ryland, Elizabeth S. and Liu, Xiaolin and Kumar, Gaurav and Raj, Sumana L. and Xie, Zhu-Lin and Mengele, Alexander K. and Fauth, Sven S. and Siewerth, Kevin and Dietzek-Ivanšić, Benjamin and Rau, Sven and Mulfort, Karen L. and Li, Xiaosong and Cordones, Amy A. , title = ". 202...

2024 doi
[53]

Pearce and Kai Li and Emily Nienhuis and Gilles Doumy and R.D

Shuai Li and Lixin Lu and Swarnendu Bhattacharyya and C. Pearce and Kai Li and Emily Nienhuis and Gilles Doumy and R.D. Schaller and S. Moeller and M.-F. Lin and G. Dakovski and D.J. Hoffman and D.G.C. Garratt and K. Larsen and J. Koralek and C.Y. Hampton and D. DePonte and J....

2024
[54]

and Schnitzenbaumer, Kyle J

Sandeno, Soren F. and Schnitzenbaumer, Kyle J. and Krajewski, Sebastian M. and Beck, Ryan A. and Ladd, Dylan M. and Levine, Kelsey R. and Dayton, Damara and Toney, Michael F. and Kaminsky, Werner and Li, Xiaosong and Cossairt, Brandi M. , title =. 2024 , doi =

2024
[55]

and Li, Xiaosong , title =

Liao, Can and Lambros, Eleftherios and Sun, Qiming and Dyall, Kenneth G. and Li, Xiaosong , title =. 2023 , doi =

2023
[56]

2023 , doi =

Lambros, Eleftherios and Link, Benjamin and Chow, Mathew and Lipparini, Filippo and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2023 , doi =

2023
[57]

and Richard, Ryan M

Di Felice, Rosa and Mayes, Maricris L. and Richard, Ryan M. and Williams-Young, David B. and Chan, Garnet Kin-Lic and de Jong, Wibe A. and Govind, Niranjan and Head-Gordon, Martin and Hermes, Matthew R. and Kowalski, Karol and Li, Xiaosong and Lischka, Hans and Mueller, Karl T...

2023
[58]

and Harvey, Samantha and Beck, Ryan and Li, Xiaosong and Gamelin, Daniel R

Eagle, Forrest W. and Harvey, Samantha and Beck, Ryan and Li, Xiaosong and Gamelin, Daniel R. and Cossairt, Brandi M. , title =. ACS Nanoscience Au , volume =. 2023 , doi =

2023
[59]

and Li, Xiaosong , title =

Banerjee, Samragni and Zhang, Tianyuan and Dyall, Kenneth G. and Li, Xiaosong , title =. 2023 , month =. doi:10.1063/5.0161871 , Grants =

2023 doi
[60]

2023 , doi =

Liu, Aodong and Zhang, Tianyuan and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2023 , doi =

2023
[61]

and Li, Xiaosong , title =

Ehrman, Jordan and Martinez-Baez, Ernesto and Jenkins, Andrew J. and Li, Xiaosong , title =. 2023 , doi =

2023
[62]

and Cooper, Brandon C

Yuwono, Stephen H. and Cooper, Brandon C. and Zhang, Tianyuan and Li, Xiaosong and DePrince, A. Eugene, III , title = ". 2023 , doi =

2023
[63]

2023 , doi =

Chow, Mathew and Lambros, Eleftherios and Li, Xiaosong and Hammes-Schiffer, Sharon , title =. 2023 , doi =

2023
[64]

and Li, Xiaosong , title = "

Sun, Shichao and Ehrman, Jordan and Zhang, Tianyuan and Sun, Qiming and Dyall, Kenneth G. and Li, Xiaosong , title = ". 2023 , month =. doi:10.1063/5.0144359 , url =

2023 doi
[65]

, title =

Leshchev, Denis and Valentine, Andrew and Kim, Pyosang and Mills, Alexis and chakraborty, arnab and Biasin, Elisa and Haldrup, Kristoffer and Hsu, Darren and Kirschner, Matthew and Rimmerman, Dolev and Chollet, Matthieu and Glownia, James and van Driel, Tim and Castellano, Fel...

2023 doi
[66]

and Hoang, Kevin K

Park, Nayon and Beck, Ryan A. and Hoang, Kevin K. and Ladd, Dylan M. and Abramson, Jared E. and Rivera-Maldonado, Ricardo A. and Nguyen, Hao A. and Monahan, Madison and Seidler, Gerald T. and Toney, Michael F. and Li, Xiaosong and Cossairt, Brandi M. , title =. 2023 , doi =

2023
[67]

Manifestation of the Interplay between Spin--Orbit and Jahn--Teller Effects in Au _ 25 Superatom UV-Vis Fingerprint Spectra

Liao, Can and Zhu, Manzhou and Jiang, De-en and Li, Xiaosong. Manifestation of the Interplay between Spin--Orbit and Jahn--Teller Effects in Au _ 25 Superatom UV-Vis Fingerprint Spectra. 2023. doi:10.1039/D3SC00944K

2023 doi
[68]

, title =

Kundu,Sramana and Hu,Hang and Li,Xiaosong and Schaible,Micah and Orlando,Thomas M. , title =. 2023 , doi =

2023
[69]

2023 , doi =

Lambros, Eleftherios and Link, Benjamin and Chow, Mathew and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2023 , doi =

2023
[70]

and Li, Xiaosong , title =

Liu, Xiaolin and Hayes, Dugan and Chen, Lin X. and Li, Xiaosong , title =. 2023 , doi =

2023
[71]

and Huang, Yue and Petrone, Alessio and Abbott, Joseph W

Beck, Ryan A. and Huang, Yue and Petrone, Alessio and Abbott, Joseph W. and Pauzauskie, Peter J. and Li, Xiaosong , title =. ACS Physical Chemistry Au , volume =. 2023 , doi =

2023
[72]

and Jenkins, Andrew J

Liao, Can and Kasper, Joseph M. and Jenkins, Andrew J. and Yang, Ping and Batista, Enrique R. and Frisch, Michael J. and Li, Xiaosong , title =. JACS Au , volume =. 2023 , doi =

2023
[73]

doi:10.1002/anie.202215215 , year =

Feng, Huan and Zhao, Qun and Zhang, Beirong and Hu, Hang and Liu, Meng and Wu, Kaifeng and Li, Xiaosong and Zhang, Xin and Zhang, Lihua and Liu, Yu , title =. doi:10.1002/anie.202215215 , year =

doi
[74]

and Lu,Lixin and Hu,Hang and Shumilov,Kirill D

Hoyer,Chad E. and Lu,Lixin and Hu,Hang and Shumilov,Kirill D. and Sun,Shichao and Knecht,Stefan and Li,Xiaosong , title =. 2023 , doi =

2023
[75]

JACS Au , volume =

Perrella, Fulvio and Li, Xiaosong and Petrone, Alessio and Rega, Nadia , title =. JACS Au , volume =. 2023 , doi =

2023
[76]

Kim, Pyosang and Valentine, Andrew J. S. and Roy, Subhangi and Mills, Alexis W. and Castellano, Felix N. and Li, Xiaosong and Chen, Lin X. Ultrafast Branching in Intersystem Crossing Dynamics Revealed by Coherent Vibrational Wavepacket Motions in a Bimetallic Pt(II) Complex. F...

2022 doi
[77]

and Sun, Shichao and Xu, Xiaodong and Gamelin, Daniel R

Beck, Ryan A. and Sun, Shichao and Xu, Xiaodong and Gamelin, Daniel R. and Cao, Ting and Li, Xiaosong , title =. 2022 , doi =

2022
[78]

and Hammes-Schiffer, Sharon and Li, Xiaosong , title =

Liu, Aodong and Chow, Mathew and Wildman, Andrew and Frisch, Michael J. and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2022 , doi =

2022
[79]

and Sun,Qiming and Li,Xiaosong , title =

Sun,Shichao and Ehrman,Jordan N. and Sun,Qiming and Li,Xiaosong , title =. 2022 , doi =

2022
[80]

and Hu, Hang and Lu, Lixin and Knecht, Stefan and Li, Xiaosong , title =

Hoyer, Chad E. and Hu, Hang and Lu, Lixin and Knecht, Stefan and Li, Xiaosong , title =. 2022 , doi =

2022
[81]

and Chakraborty, Arnab and Kromer, Sarah and Valentine, Andrew J

Kim, Tae Wu and Kim, Pyosang and Mills, Alexis W. and Chakraborty, Arnab and Kromer, Sarah and Valentine, Andrew J. S. and Castellano, Felix N. and Li, Xiaosong and Chen, Lin X. , title =. 2022 , doi =

2022
[82]

and Weerasooriya, Ravindra B

Drummer, Matthew C. and Weerasooriya, Ravindra B. and Gupta, Nikita and Askins, Erik J. and Liu, Xiaolin and Valentine, Andrew J. S. and Li, Xiaosong and Glusac, Ksenija D. , title =. 2022 , doi =

2022
[83]

and Goings, Joshua J

Mills, Alexis W. and Goings, Joshua J. and Beck, David and Yang, Chao and Li, Xiaosong , title =. 2022 , doi =

2022
[84]

and Li, Xiaosong , title =

Lu, Lixin and Hu, Hang and Jenkins, Andrew J. and Li, Xiaosong , title =. 2022 , doi =

2022
[85]

Relativistic Nonorthogonal Configuration Interaction: Application to L _ 2,3 -edge X-ray Spectroscopy

Grofe, Adam and Li, Xiaosong. Relativistic Nonorthogonal Configuration Interaction: Application to L _ 2,3 -edge X-ray Spectroscopy. 2022. doi:10.1039/D2CP01127A

2022 doi
[86]

and Scalmani, Giovanni and Frisch, Michael J

Sharma, Prachi and Jenkins, Andrew J. and Scalmani, Giovanni and Frisch, Michael J. and Truhlar, Donald G. and Gagliardi, Laura and Li, Xiaosong , title =. 2022 , doi =

2022
[87]

Valentine, Andrew J. S. and Li, Xiaosong , title =. 2022 , doi =

2022
[88]

and Li, Xiaosong and Kozimor, Stosh A

Kasper, Joseph M. and Li, Xiaosong and Kozimor, Stosh A. and Batista, Enrique R. and Yang, Ping , title =. 2022 , doi =

2022
[89]

2022 , doi =

Wildman, Andrew and Tao, Zhen and Zhao, Luning and Hammes-Schiffer, Sharon and Li, Xiaosong , title =. 2022 , doi =

2022
[90]

and Weerasooriya, Ravindra B

Drummer, Matthew C. and Weerasooriya, Ravindra B. and Gupta, Nikita and Phelan, Brian T. and Valentine, Andrew J. S. and Cordones, Amy A. and Li, Xiaosong and Chen, Lin X. and Glusac, Ksenija D. , title =. 2022 , doi =

2022
[91]

and Ciavarella, Anthony and Li, Xiaosong and Wiebe, Nathan , journal =

Stetina, Torin F. and Ciavarella, Anthony and Li, Xiaosong and Wiebe, Nathan , journal =. Simulating. 2022 , doi =

2022
[92]

and Phelan, Brian T

Mara, Michael W. and Phelan, Brian T. and Xie, Zhu-Lin and Kim, Tae Wu and Hsu, Darren J. and Liu, Xiaolin and Valentine, Andrew J. S. and Kim, Pyosang and Li, Xiaosong and Adachi, Shin-ichi and Katayama, Tetsuo and Mulfort, Karen L. and Chen, Lin X. Unveiling Ultrafast Dynami...

2022 doi
[93]

and Hu, Hang and Lu, Lixin and Frisch, Michael J

Jenkins, Andrew J. and Hu, Hang and Lu, Lixin and Frisch, Michael J. and Li, Xiaosong , title =. 2022 , doi =

2022
[94]

Xie, Zhu-Lin and Liu, Xiaolin and Valentine, Andrew J. S. and Lynch, Vincent M. and Tiede, David M. and Li, Xiaosong and Mulfort, Karen L. , title =. 2022 , pages =. doi:10.1002/anie.202111764 , Grants =

2022 doi
[95]

and Liao, Can and Li, Xiaosong and Holmberg, Vincent C

Lee, Soohyung and Hoyer, Chad E. and Liao, Can and Li, Xiaosong and Holmberg, Vincent C. , title =. Small , volume =. 2022 , doi =

2022
[96]

and Shuman,Nicholas S

Lachowicz,Anton and Perez,Evan H. and Shuman,Nicholas S. and Ard,Shaun G. and Viggiano,Albert A. and Armentrout,P. B. and Goings,Joshua J. and Sharma,Prachi and Li,Xiaosong and Johnson,Mark A. , title =. 2021 , doi =

2021
[97]

and Valentine, Andrew J

Mills, Alexis W. and Valentine, Andrew J. S. and Hoang, Kevin and Roy, Subhangi and Castellano, Felix N. and Chen, Lin X. and Li, Xiaosong , title =. 2021 , doi =

2021
[98]

and Stetina, T

Sun, S. and Stetina, T. F. and Zhang, T. and Li, X. , chapter =. Rare Earth Elements and Actinides: Progress in Computational Science Applications , publisher =. 2021 , doi =

2021
[99]

McGuire and Xiaosong Li and Ting Cao and Di Xiao and Wang Yao and Xiaodong Xu , title =

Tiancheng Song and Eric Anderson and Matisse Wei-Yuan Tu and Kyle Seyler and Takashi Taniguchi and Kenji Watanabe and Michael A. McGuire and Xiaosong Li and Ting Cao and Di Xiao and Wang Yao and Xiaodong Xu , title =. 2021 , doi =

2021
[100]

and Hu, Hang and Yang, Chao and Li, Xiaosong , title =

Goings, Joshua J. and Hu, Hang and Yang, Chao and Li, Xiaosong , title =. 2021 , doi =

2021
[101]

and DeLarme,Asher J

Park,Nayon and Eagle,Forrest W. and DeLarme,Asher J. and Monahan,Madison and LoCurto,Talia and Beck,Ryan and Li,Xiaosong and Cossairt, Brandi M. , title =. 2021 , doi =

2021
[102]

and Brozek, Carl K

Araujo, Jose J. and Brozek, Carl K. and Liu, Hongbin and Merkulova, Anna and Li, Xiaosong and Gamelin, Daniel R. , title =. ACS Nano , volume =. 2021 , doi =

2021
[103]

Kim, Pyosang and Valentine, Andrew J. S. and Roy, Subhangi and Mills, Alexis W. and Chakraborty, Arnab and Castellano, Felix N. and Li, Xiaosong and Chen, Lin X. , title =. 2021 , doi =

2021
[104]

and Lu, Lixin and Sushko, Peter V

Beck, Ryan A. and Lu, Lixin and Sushko, Peter V. and Xu, Xiaodong and Li, Xiaosong , title =. JACS Au , volume =. 2021 , doi =

2021
[105]

2021 , doi =

Grofe,Adam and Gao,Jiali and Li,Xiaosong , title =. 2021 , doi =

2021
[106]

and Koulias, Lauren N

Cooper, Brandon C. and Koulias, Lauren N. and Nascimento, Daniel R. and Li, Xiaosong and DePrince, A. Eugene , title =. 2021 , doi =

2021
[107]

and Zhang, Tianyuan and Hu, Hang and Valeev, Edward F

Sun, Shichao and Stetina, Torin F. and Zhang, Tianyuan and Hu, Hang and Valeev, Edward F. and Sun, Qiming and Li, Xiaosong , title =. 2021 , doi =

2021
[108]

and Li, Xiaosong , title =

Zhang, Tianyuan and Liu, Xiaolin and Valeev, Edward F. and Li, Xiaosong , title =. 2021 , doi =

2021
[109]

Relationship between Hydrogen-Bonding Motifs and the ^1 b _1 Splitting in the X-ray Emission Spectrum of Liquid Water , journal = JPCL, volume =

Cruzeiro, Vin. Relationship between Hydrogen-Bonding Motifs and the ^1 b _1 Splitting in the X-ray Emission Spectrum of Liquid Water , journal = JPCL, volume =. 2021 , doi =

2021
[110]

Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics , journal = JPCL, volume =

Zhao, Luning and Wildman, Andrew and Pavo. Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics , journal = JPCL, volume =. 2021 , doi =

2021
[111]

and Wildman, Andrew and Hayes, Dugan and Mara, Michael W

Shelby, Megan L. and Wildman, Andrew and Hayes, Dugan and Mara, Michael W. and Lestrange, Patrick J. and Cammarata, Marco and Balducci, Lodovico and Artamonov, Maxim and Lemke, Henrik T. and Zhu, Diling and Seideman, Tamar and Hoffman, Brian M. and Li, Xiaosong and Chen, Lin X...

2021
[112]

and Liu, Hongbin and Li, Xiaosong and Holmberg, Vincent C

Lee, Soohyung and Ghosh, Sandeep and Hoyer, Chad E. and Liu, Hongbin and Li, Xiaosong and Holmberg, Vincent C. , title =. 2021 , doi =

2021
[113]

, title =

Fu, Weifei and Zhao, Ting and Liu, Hongbin and Lin, Francis and Zuo, Lijian and Li, Xiaosong and Jen, Alex K.-Y. , title =. Solar RRL , volume =. doi:10.1002/solr.202000700 , year =

doi
[114]

, title =

Zhang, Linlin and Kang, Cuiting and Zhang, Guizhi and Pan, Zhenxiao and Huang, Zhaoshuai and Xu, Shuaihang and Rao, Huashang and Liu, Hongbin and Wu, Shengfan and Wu, Xin and Li, Xiaosong and Zhu, Zonglong and Zhong, Xinhua and Jen, Alex K.-Y. , title =. doi:10.1002/adfm.20200...

doi
[115]

and Li, Xiaosong and Bao, Peng and Gao, Jiali , title =

Grofe, Adam and Zhao, Ruoqi and Wildman, Andrew and Stetina, Torin F. and Li, Xiaosong and Bao, Peng and Gao, Jiali , title =. 2021 , doi =

2021
[116]

2020 , doi =

Zhao,Luning and Wildman,Andrew and Tao,Zhen and Schneider,Patrick and Hammes-Schiffer,Sharon and Li,Xiaosong , title =. 2020 , doi =

2020
[117]

and Stetina,Torin F

Kasper,Joseph M. and Stetina,Torin F. and Jenkins,Andrew J. and Li,Xiaosong , title =. 2020 , doi =

2020
[118]

and Young, Linda and Clark, Aurora E

Lu, Lixin and Wildman, Andrew and Jenkins, Andrew J. and Young, Linda and Clark, Aurora E. and Li, Xiaosong , title =. 2020 , doi =

2020
[119]

and Hu, Hang and Alexsandrov, Alexandr and Smith, William and Clark, Aurora E

Jones, Brant M. and Hu, Hang and Alexsandrov, Alexandr and Smith, William and Clark, Aurora E. and Li, Xiaosong and Orlando, Thomas M. , title =. 2020 , doi =

2020
[120]

and Wildman, Andrew and Lingerfelt, David B

Kuda-Singappulige, Gowri U. and Wildman, Andrew and Lingerfelt, David B. and Li, Xiaosong and Aikens, Christine M. , title =. 2020 , doi =

2020
[121]

and Askins,Erik J

Singh,Varun and Gupta,Nikita and Hargenrader,George N. and Askins,Erik J. and Valentine,Andrew J. S. and Kumar,Gaurav and Mara,Michael W. and Agarwal,Neeraj and Li,Xiaosong and Chen,Lin X. and Cordones,Amy A. and Glusac,Ksenija D. , title =. 2020 , doi =

2020
[122]

2020 , doi =

Wolstenholme, Charles and Hu, Hang and Ye, Songtao and Funk, Brian and Jain, Divya and Hsiung, Chia-Heng and Ning, Gang and Liu, Yu and Li, Xiaosong and Zhang, Xin , title =. 2020 , doi =

2020
[123]

and Li,Xiaosong , title =

Hoyer,Chad E. and Li,Xiaosong , title =. 2020 , doi =

2020
[124]

and Jenkins,Andrew J

Kasper,Joseph M. and Jenkins,Andrew J. and Sun,Shichao and Li,Xiaosong , title =. 2020 , doi =

2020
[125]

Kasper and Xiaosong Li , chapter =

Tianyuan Zhang and Joseph M. Kasper and Xiaosong Li , chapter =. Annual Reports in Computational Chemistry , publisher =. 2020 , issn =. doi:10.1016/bs.arcc.2020.07.005 , Grants =

2020 doi
[126]

and Lingerfelt, David B

Kuda-Singappulige, Gowri U. and Lingerfelt, David B. and Li, Xiaosong and Aikens, Christine M. , title =. 2020 , doi =

2020
[127]

and Lingerfelt, David B

Hull, Olivia A. and Lingerfelt, David B. and Li, Xiaosong and Aikens, Christine M. , title =. 2020 , doi =

2020
[128]

and Lu, Lixin and Petrone, Alessio and Ong, Amanda C

Beck, Ryan A. and Lu, Lixin and Petrone, Alessio and Ong, Amanda C. and Pauzauskie, Peter J. and Li, Xiaosong , title =. 2020 , doi =

2020
[129]

Pavo. Frequency and Time Domain Nuclear--Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic--Protonic Double Excitations , journal = JPCL, volume =. 2020 , doi =

2020
[130]

Eugene and Lopata, Kenneth , title =

Li, Xiaosong and Govind, Niranjan and Isborn, Christine and DePrince, A. Eugene and Lopata, Kenneth , title =. 2020 , doi =

2020
[131]

, title =

Liu, Tiantian and Zhang, Jie and Wu, Xin and Liu, Hongbin and Li, Fengzhu and Deng, Xiang and Lin, Francis and Li, Xiaosong and Zhu, Zonglong and Jen, Alex K.-Y. , title =. Solar RRL , volume =. doi:10.1002/solr.202000205 , year =

doi
[132]

2020 , doi =

Sun, Shichao and Li, Xiaosong , title =. 2020 , doi =

2020
[133]

and Liu, Hongbin and Kasper, Joseph M

Hu, Hang and Jenkins, Andrew J. and Liu, Hongbin and Kasper, Joseph M. and Frisch, Michael J. and Li, Xiaosong , title =. 2020 , doi =

2020
[134]

and Tao, Z

Zhao, L. and Tao, Z. and Pavo. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation , journal = JPCL, volume =. 2020 , pages =. doi:10.1021/acs.jpclett.0c00701 , Grants =

2020 doi
[135]

and Li, Xiaosong , title =

Kasper, Joseph M. and Li, Xiaosong , title =. 2020 , pages =. doi:10.1002/jcc.26196 , Grants =

2020 doi
[136]

and Hu, Hang and Wolstenholme, Charles H

Zhang, Xin and Hoelzel, Conner A. and Hu, Hang and Wolstenholme, Charles H. and Karim, Basel A. and Munson, Kyle T. and Jung, Kwan Ho and Liu, Yu and Yennawar, Hemant P. and Asbury, John B. and Li, Xiaosong , title =. 2020 , pages =. doi:10.1002/anie.201915744 , Grants=

2020 doi
[137]

and Gamelin,Daniel R

Kasper,Joseph M. and Gamelin,Daniel R. and Li,Xiaosong , title =. 2020 , doi =

2020
[138]

and Hargenrader, George N

Singh, Varun and Zoric, Marija R. and Hargenrader, George N. and Valentine, Andrew J. S. and Zivojinovic, Olivera and Milic, Dragana R. and Li, Xiaosong and Glusac, Ksenija D. , title =. 2020 , doi =

2020
[139]

Jing Wang and Jie Zhang and Yingzhi Zhou and Hongbin Liu and Qifan Xue and Xiaosong Li and Chu-Chen Chueh and Hin-Lap Yip and Zonglong Zhu and Alex K. Y. Jen , Title =. 2020 , Volume =. doi:10.1038/s41467-019-13909-5 , Grants =

2020 doi
[140]

2020 , Pages=

The Chronus Quantum (ChronusQ) Software Package , author=. 2020 , Pages=. doi:10.1002/wcms.1436 , Grants=

2020 doi
[141]

2019 , Volume =

Relativistic Time-Dependent Equation-of-Motion Coupled-Cluster , Author =. 2019 , Volume =. doi:10.1021/acs.jctc.9b00729 , Grants=

2019 doi
[142]

2021 , volume =

Xie, Kaichen and Li, Xiaosong and Cao, Ting , title =. 2021 , volume =. doi:10.1002/adma.201904306 , Grants=

2021 doi
[143]

Sun and R

S. Sun and R. Beck and D. B. Williams-Young and X. Li , Title =. 2019 , Volume=. doi:10.1021/acs.jctc.9b00632 , Grants=

2019 doi
[144]

Ion Exchange and Solvent Extraction , Author =

Chapter 5: Solvent Extraction through the Lens of Advanced Modeling and Simulation , Year=. Ion Exchange and Solvent Extraction , Author =
[145]

2019 , Volume =

Resolving the Ultrafast Intersystem Crossing in a Bimetallic Platinum Complex , Author =. 2019 , Volume =. doi:10.1063/1.5115169 , Grants=

2019 doi
[146]

2019 , Volume =

Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods , Author =. 2019 , Volume =. doi:10.1063/1.5113815 , Grants=

2019 doi
[147]

and Liu, Hongbin and Kaiser, Mitchell E and Li, Xiaosong and Gamelin, Daniel R

Creutz, Sidney E. and Liu, Hongbin and Kaiser, Mitchell E and Li, Xiaosong and Gamelin, Daniel R. , title =. 2019 , doi =

2019
[148]

ChemPhotoChem , volume =

Stetina, Torin and Sun, Shichao and Williams-Yong, David B and Li, Xiaosong , title =. ChemPhotoChem , volume =. 2019 , keywords =. doi:10.1002/cptc.201900161 , Grants =

2019 doi
[149]

2019 , doi =

High Pressure, High Temperature Molecular Doping of Nanodiamond , Author=. 2019 , doi =

2019
[150]

2019 , Volume =

Modeling L _2,_3 -Edge X-ray Absorption Spectroscopy with Linear Response Exact Two-Component Relativistic Time-Dependent Density Functional Theory , Author =. 2019 , Volume =. doi:10.1063/1.5091807 , Grants=

2019 doi
[151]

and Lingerfelt, David B

Senanayake, Ravithree D. and Lingerfelt, David B. and Kuda-Singappulige, Gowri U. and Li, Xiaosong and Aikens, Christine M. , title =. 2019 , doi =

2019
[152]

and Sun, Shichao and Lingerfelt, David B

Stetina, Torin F. and Sun, Shichao and Lingerfelt, David B. and Clark, Aurora and Li, Xiaosong , title =. 2019 , doi =

2019
[153]

2019 , Volume =

Variational Relativistic Complete Active Space Self-Consistent Field Method , Author =. 2019 , Volume =. doi:10.1021/acs.jctc.9b00011 , Grants=

2019 doi
[154]

and Williams-Young, David B

Hoyer, Chad E. and Williams-Young, David B. and Huang, Chen and Li, Xiaosong , title =. 2019 , doi =

2019
[155]

2019 , doi =

Sun, Shichao and Williams-Young, David and Li, Xiaosong , title =. 2019 , doi =

2019
[156]

and Friedfeld, Max R

Leger, Joel D. and Friedfeld, Max R. and Beck, Ryan A. and Gaynor, James D. and Petrone, Alessio and Li, Xiaosong and Cossairt, Brandi M. and Khalil, Munira , title =. 2019 , doi =

2019
[157]

2019 , Volume =

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field , Author =. 2019 , Volume =. doi:10.1021/acs.jctc.8b01152 , Grants=

2019 doi
[158]

2019 , Volume =

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Models , Author =. 2019 , Volume =. doi:10.1021/acs.jctc.8b00836 , Grants=

2019 doi
[159]

2019 , Volume =

Generalized Hartree-Fock with Non-perturbative Treatment of Strong Magnetic Field: Application to Molecular Spin Phase Transition , Author =. 2019 , Volume =. doi:10.1021/acs.jctc.8b01140 , Grants=

2019 doi
[160]

2019 , Volume =

X-ray Absorption Signatures of Hydrogen-bond Structure in Water-Alcohol Solutions , Author=. 2019 , Volume =. doi:10.1002/qua.25802 , Grants=

2019 doi
[161]

, title =

Bai, Fujin and Zhang, Jie and Yuan, Yufei and Liu, Hongbin and Li, Xiaosong and Chueh, Chu-Chen and Yan, He and Zhu, Zonglong and Jen, Alex K.-Y. , title =. doi:10.1002/adma.201904735 , year =

doi
[162]

, title =

Fu, Weifei and Liu, Hongbin and Shi, Xueliang and Zuo, Lijian and Li, Xiaosong and Jen, Alex K.-Y. , title =. doi:10.1002/adfm.201900221 , year =

doi
[163]

2019 , Volume =

On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication , Author =. 2019 , Volume =. doi:, Grants=

2019
[164]

2018 , Volume =

Mapping Vibronic Couplings in Intramolecular Charge Transfer of a Solar Cell Dye with Polarization-Selective Two-Dimensional Electronic-Vibrational Spectroscopy , Author =. 2018 , Volume =. doi:10.1021/acs.jpclett.8b02752 , Grants=

2018 doi
[165]

and Crane, Matthew J

Petrone, A and Beck, R A and Kasper, Joseph M. and Crane, Matthew J. and Pauzauskie, Peter J. and Li, X , Title =. 2018 , doi =

2018
[166]

and Jo, Sae Byeok and Zhong, Hongliang and Ye, Long and Liu, Hongbin and Lin, Francis and Zhang, Jie and Li, Xiaosong and Ade, Harald W

Ziffer, Mark E. and Jo, Sae Byeok and Zhong, Hongliang and Ye, Long and Liu, Hongbin and Lin, Francis and Zhang, Jie and Li, Xiaosong and Ade, Harald W. and Jen, Alex K.-Y. and Ginger, David S. , title =. 2018 , doi =

2018
[167]

, title =

Huang, Chuyi and Liao, Xunfan and Gao, Ke and Zuo, Lijian and Lin, Francis and Shi, Xueliang and Li, Chang-Zhi and Liu, Hongbin and Li, Xiaosong and Liu, Feng and Chen, Yiwang and Chen, Hongzheng and Jen, Alex K.-Y. , title =. 2018 , doi =

2018
[168]

and Rajagopal, Adharsh and Zuo, Lijian and Ginger, David S

Zhao, Ting and Liu, Hongbin and Ziffer, Mark E. and Rajagopal, Adharsh and Zuo, Lijian and Ginger, David S. and Li, Xiaosong and Jen, Alex K. Y. , title =. 2018 , doi =

2018
[169]

and Carter, Gregory C

Liu, Yu and Wolstenholme, Charles H. and Carter, Gregory C. and Liu, Hongbin and Hu, Hang and Grainger, Leeann S. and Miao, Kun and Fares, Matthew and Hoelzel, Conner A. and Yennawar, Hemant P. and Ning, Gang and Du, Manyu and Bai, Lu and Li, Xiaosong and Zhang, Xin , title =....

2018
[170]

and Sun, Shichao and Stetina, Torin F

Petrone, Alessio and Williams-Young, David B. and Sun, Shichao and Stetina, Torin F. and Li, Xiaosong , title=. 2018 , volume=. doi:10.1140/epjb/e2018-90170-1 , Grants=

2018 doi
[171]

2018 , Volume =

Inverted Solvatochromic Stokes Shift in GFP-like Chromophores with Extended Conjugation , Author=. 2018 , Volume =. doi:10.1063/1674-0068/31/cjcp1806160 , Grants=

2018 doi
[172]

2018 , Volume =

Interplay of Mobile Ions and Injected Carriers Creates Recombination Centers in Metal Halide Perovskites under Bias , Author =. 2018 , Volume =. doi:10.1021/acsenergylett.8b00505 , Grants=

2018 doi
[173]

Chirality , Year =

Computational Simulation of Vibrationally Resolved Spectra for Spin-Forbidden Transitions , Author =. Chirality , Year =. doi:10.1002/chir.22864 , Grants=

doi
[174]

2018 , Volume =

Anisotropic Polarizability-Induced Plasmon Transfer , Author =. 2018 , Volume =. doi:10.1021/acs.jpcc.8b02425 , Grants=

2018 doi
[175]

and Zhou, Dongming and Liu, Hongbin and Li, Xiaosong and Kittilstved, Kevin R

Brozek, Carl K. and Zhou, Dongming and Liu, Hongbin and Li, Xiaosong and Kittilstved, Kevin R. and Gamelin, Daniel R. , title =. 2018 , doi =

2018
[176]

Wildman and E

A. Wildman and E. Martinez-Baez and J. Fulton and G. Schenter and C. Pearce and A. Clark and X. Li , Title =. 2018 , Volume =. doi:10.1021/acs.jpclett.8b00642 , Grants =

2018 doi
[177]

and Lingerfelt, David B

Radler, Joseph J. and Lingerfelt, David B. and Castellano, Felix N. and Chen, Lin X. and Li, Xiaosong , title =. 2018 , doi =

2018
[178]

and Crane, Matthew J

Beck, Ryan and Petrone, Alessio and Kasper, Joseph M. and Crane, Matthew J. and Pauzauskie, Peter J. and Li, Xiaosong , title =. 2018 , doi =

2018
[179]

and Lestrange, Patrick J

Kasper, Joseph M. and Lestrange, Patrick J. and Stetina, Torin F. and Li, Xiaosong , title =. 2018 , doi =

2018
[180]

and Williams-Young, David B

Kasper, Joseph M. and Williams-Young, David B. and Vecharynski, Eugene and Yang, Chao and Li, Xiaosong , title =. 2018 , doi =

2018
[181]

Goings and Huy A

Duc Nguyen and Joshua J. Goings and Huy A. Nguyen and Joseph Lyding and Xiaosong Li and Martin Gruebele , Title =. 2018 , doi =

2018
[182]

and Tao, Xutang , title =

Ju, Dianxing and Dang, Yangyang and Zhu, Zonglong and Liu, Hongbin and Chueh, Chu-Chen and Li, Xiaosong and Wang, Lei and Hu, Xiaobo and Jen, Alex K.-Y. and Tao, Xutang , title =. 2018 , doi =

2018
[183]

and Williams-Young, David B

Lestrange, Patrick J. and Williams-Young, David B. and Petrone, Alessio and Jim\'enez-Hoyos, Carlos A. and Li, Xiaosong , Title =. 2018 , doi =

2018
[184]

and Lestrange, Patrick J

Goings, Joshua J. and Lestrange, Patrick J. and Li, Xiaosong , Title =. 2018 , Pages =. doi:10.1002/wcms.1341 , Grants =

2018 doi
[185]

2018 , Volume =

Current Development of Non-collinear Electronic Structure Theory , Author =. 2018 , Volume =. doi:10.1002/qua.25398 , Grants=

2018 doi
[186]

Lestrange and Mark R

Patrick J. Lestrange and Mark R. Hoffmann and Xiaosong Li , Title =. 2018 , Volume =. doi:10.1016/bs.aiq.2017.06.003 , Grants =

2018 doi
[187]

doi:https://doi.org/10.1002/aenm.201800809 , year =

Gao, Ke and Xu, Bo and Hong, Chaoshen and Shi, Xueliang and Liu, Hongbin and Li, Xiaosong and Xie, Linghai and Jen, Alex K-Y , title =. doi:https://doi.org/10.1002/aenm.201800809 , year =

doi
[188]

and Sun, Shichao and Lingerfelt, David B

Liu, Hongbin and Brozek, Carl K. and Sun, Shichao and Lingerfelt, David B. and Gamelin, Daniel R. and Li, Xiaosong , Title =. 2017 , doi =

2017
[189]

and Lipparini, Filippo and Mennucci, Benedetta and Li, Xiaosong , Title =

Donati, Greta and Wildman, Andrew and Caprasecca, Stefano and Lingerfelt, David B. and Lipparini, Filippo and Mennucci, Benedetta and Li, Xiaosong , Title =. 2017 , doi =

2017
[190]

2017 , Volume =

Model Order Reduction Algorithm for Estimating the Absorption Spectrum , Author=. 2017 , Volume =. doi:10.1021/acs.jctc.7b00402 , Grants =

2017 doi
[191]

2017 , Volume =

4-Tert-Butylpyridine Free Organic Hole Transporting Materials for Stable and Efficient Planar Perovskite Solar Cells , Author=. 2017 , Volume =. doi:10.1002/aenm.201700683 , Grants =

2017 doi
[192]

Stein and Molly I

Jennifer L. Stein and Molly I. Steimle and Maxwell W. Terban and Alessio Petrone and Simon J. L. Billinge and Xiaosong Li and Brandi M. Cossairt , Title =. 2017 , Volume =. doi:10.1021/acs.chemmater.7b03075 , Grants =

2017 doi
[193]

2017 , Volume=

Molecular Vibration Induced Plasmon Decay , Author=. 2017 , Volume=. doi:10.1021/acs.jpcc.7b04451 , Grants=

2017 doi
[194]

2017 , Volume =

Two-Component Non-Collinear Time-Dependent Spin Density Functional Theory for Excited State Calculations , Author =. 2017 , Volume =. doi:10.1021/acs.jctc.7b00104 , Grants=

2017 doi
[195]

2017 , Volume =

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route , Author =. 2017 , Volume =. doi:10.1021/acs.jctc.7b00218 , Grants=

2017 doi
[196]

and Lingerfelt, David B and Li, Xiaosong , Title =

Petrone, Alessio and Williams-Young, David B. and Lingerfelt, David B and Li, Xiaosong , Title =. 2017 , Volume =. doi:10.1021/acs.jpca.7b02905 , Grants=

2017 doi
[197]

Nelson and Stijn O

Heidi D. Nelson and Stijn O. M. Hinterding and Rachel Fainblat and Sidney E. Creutz and Xiaosong Li and Daniel R. Gamelin , Title =. 2017 , Volume =. doi:10.1021/jacs.7b01924 , Grants=

2017 doi
[198]

and Liu, Hongbin and Fares, Matthew and Boal, Amie K and Li, Xiaosong and Zhang, Xin , Title =

Liu, Yu and Miao, Kun and Dunham, Noah P. and Liu, Hongbin and Fares, Matthew and Boal, Amie K and Li, Xiaosong and Zhang, Xin , Title =. 2017 , Pages =. doi:10.1021/acs.biochem.7b00056 , Grants =

2017 doi
[199]

and Lestrange, Patrick J

Lingerfelt, David B. and Lestrange, Patrick J. and Radler, Joseph J. and Brown-Xu, Samantha E. and Kim, Pyosang and Castellano, Felix N. and Chen, Lin X. and Li, Xiaosong , Title =. 2017 , Volume =. doi:10.1021/acs.jpca.6b12099 , Grants =

2017 doi
[200]

2017 , Volume =

Doping Versatile n-Type Organic Semiconductors via Room-Temperature Solution-Processable Anionic Dopants , Author =. 2017 , Volume =. doi:10.1021/acsami.6b14375 , Grants=

2017 doi
[201]

2017 , Volume =

Investigating the Role of Amine in InP Nanocrystal Syntheses: Destabilizing Cluster Intermediates by Z-Type Ligand Displacement , Author=. 2017 , Volume =. doi:10.1039/C6CC07952K , Grants =

2017 doi
[202]

, Title =

Zhu, Zonglong and Xu, Jing-Qi and Chueh, Chu-Chen and Liu, Hongbin and Li, Zhongan and Li, Xiaosong and Chen, Hongzheng and Jen, Alex K.-Y. , Title =. 2016 , Volume =. doi:10.1002/adma.201601745 , Grants =

2016 doi
[203]

and Lingerfelt, David B

Goings, Joshua J. and Lingerfelt, David B. and Li, Xiaosong , Title =. 2016 , doi =

2016
[204]

Lingerfelt and David B

Alessio Petrone and David B. Lingerfelt and David B. Williams-Young and Xiaosong Li , Title =. 2016 , Volume =. doi:10.1021/acs.jpclett.6b02292 , Grants =

2016 doi
[205]

2016 , Volume =

Williams-Young, David and Goings, Joshua J and Li, Xiaosong , Title =. 2016 , Volume =. doi:10.1021/acs.jctc.6b00693 , Grants =

2016 doi
[206]

2016 , Volume =

Williams-Young, David and Egidi, Franco and Li, Xiaosong , Title =. 2016 , Volume =. doi:10.1021/acs.jctc.6b00833 , Grants =

2016 doi
[207]

, Title =

Li, Nan and Zhu, Zonglong and Chueh, Chu-Chen and Liu, Hongbin and Peng, Bo and Petrone, Alessio and Li, Xiaosong and Wang, Liduo and Jen, Alex K.-Y. , Title =. 2016 , doi =

2016
[208]

2016 , doi =

Quantum Confinement Effects on Optical Transitions in Nanodiamonds Containing Nitrogen Vacancies , Author =. 2016 , doi =

2016
[209]

and Shelby, Megan L

Chen, Lin X. and Shelby, Megan L. and Lestrange, Patrick J. and Jackson, Nicholas E. and Haldrup, Kristoffer and Mara, Michael W. and Stickrath, Andrew B. and Zhu, Diling and Lemke, Henrik and Chollet, Matthieu and Hoffman, Brian M. and Li, Xiaosong , Title =. 2016 , Pages =. ...

2016 doi
[210]

2016 , Volume =

``Watching'' Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics , Author =. 2016 , Volume =. doi:10.1021/acs.jpca.6b06419 , Grants =

2016 doi
[211]

Goings and Joseph M

Joshua J. Goings and Joseph M. Kasper and Franco Egidi and Shichao Sun and Xiaosong Li , Title =. 2016 , doi =

2016
[212]

and Lingerfelt, David B

Chong, Erica Q. and Lingerfelt, David B. and Petrone, Alessio and Li, Xiaosong , Title =. 2016 , doi =

2016
[213]

2016 , doi =

Weller, Caroline E and Dhall, Abhinav and Ding, Feizhi and Linares, Edlaine and Whedon, Samuel D and Senger, Nicholas A and Tyson, Elizabeth L and Bagert, John D and Li, Xiaosong and Augusto, Ohara and Chatterjee, Champak , Title =. 2016 , doi =

2016
[214]

and Bush, Matthew F

Pepin, Robert and Petrone, Alessio and Laszlo, Kenneth J. and Bush, Matthew F. and Li, Xiaosong and Ture. Does Thermal Breathing Affect Collision Cross Sections of Gas-Phase Peptide Ions? An Ab Initio Molecular Dynamics Study , Journal = JPCL, Volume =. 2016 , doi =

2016
[215]

and Frisch, Michael J

Egidi, Franco and Goings, Joshua J. and Frisch, Michael J. and Li, Xiaosong , Title =. 2016 , doi =

2016
[216]

and Li, Xiaosong , Title =

Goings, Joshua J. and Li, Xiaosong , Title =. 2016 , Volume =. doi:10.1063/1.4953668 , Grants =

2016 doi
[217]

and Lestrange, Patrick J

Shelby, Megan L. and Lestrange, Patrick J. and Jackson, Nicholas E. and Haldrup, Kristoffer and Mara, Michael W. and Stickrath, Andrew B. and Zhu, Diling and Lemke, Henrik T. and Chollet, Matthieu and Hoffman, Brian M. and Li, Xiaosong and Chen, Lin X. , Title =. 2016 , doi =

2016
[218]

2016 , Volume =

Highly Sensitive Built-In Strain Sensors for Polymer Composites: Fluorescence Turn-On Response through Mechanochemical Activation , Author=. 2016 , Volume =. doi:10.1002/adma.201600589 , Grants =

2016 doi
[219]

2016 , Volume=

Computational Studies of the Electronic Structures of Copper-Doped CdSe Nanocrystals: Oxidation States, Jahn--Teller Distortions, Vibronic Bandshapes, and Singlet--Triplet Splittings , Author=. 2016 , Volume=. doi:10.1021/acs.jpcc.5b11319 , Grants =

2016 doi
[220]

2016 , Pages=

Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster , Author=. 2016 , Pages=. doi:10.1021/jacs.5b13214 , Grants =

2016 doi
[221]

2016 , Pages =

Direct Ab Initio (Meta-)Surface-Hopping Dynamics , Author =. 2016 , Pages =. doi:10.1021/acs.jctc.5b00697 , Grants =

2016 doi
[222]

Lestrange and Franco Egidi and Xiaosong Li , Journal = JCP, Grants =

Patrick J. Lestrange and Franco Egidi and Xiaosong Li , Journal = JCP, Grants =. The Consequences of Improperly Describing Oscillator Strengths Beyond the Electric Dipole Approximation , DOI =
[223]

Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory , DOI =

Nienhaus, Lea and Goings, Joshua J and Nguyen, Duc and Wieghold, Sarah and Lyding, Joseph and Li, Xiaosong and Gruebele, Martin , Journal = JACS, Grants =. Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory , DOI =
[224]

Goings and Feizhi Ding and Ernest R

Joshua J. Goings and Feizhi Ding and Ernest R. Davidson and Xiaosong Li , Journal = JCP, Grants =. Approximate Singly Excited States from a Two-Component Hartree Fock Reference , DOI =
[225]

and Liu, Hongbin and Lingerfelt, David B

Ding, Feizhi and Goings, Joshua J. and Liu, Hongbin and Lingerfelt, David B. and Li, Xiaosong , Journal = JCP, Grants =. Ab Initio Two-Component Ehrenfest Dynamics , DOI =
[226]

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-Edge X-Ray Absorption Spectroscopy , DOI =

Bo Peng and Patrick J Lestrange and Joshua J Goings and Marco Caricato and Xiaosong Li , Journal = JCTC, Grants=. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-Edge X-Ray Absorption Spectroscopy , DOI =
[227]

Intemann and Kai Yao and Feizhi Ding and Yunxiang Xu and Xukai Xin and Xiaosong Li and Alex K.-Y

Jeremy J. Intemann and Kai Yao and Feizhi Ding and Yunxiang Xu and Xukai Xin and Xiaosong Li and Alex K.-Y. Jen , Journal = AFM, Grants =. Enhanced Performance of Organic Solar Cells with Increased End Group Dipole Moment in Indacenodithieno[3,2-b]thiophene-Based Molecules , DOI =
[228]

Lestrange and Phu D

Patrick J. Lestrange and Phu D. Nguyen and Xiaosong Li , Journal = JCTC, Grants =. Calibration of Energy-Specific TDDFT for Modeling K-Edge XAS Spectra of Light Elements , DOI =
[229]

and Nguyen, Phu D

Li, Chang-Zhi and Liang, Po-Wei and Sulas, Dana B. and Nguyen, Phu D. and Li, Xiaosong and Ginger, David S. and Schlenker, Cody W. and Jen, Alex K.-Y. , Issue =. Modulation of Hybrid Organic-Perovskite Photovoltaic Performance by Controlling the Excited Dynamics of Fullerenes , DOI =
[230]

doi:10.1063/1.4918561 , Volume =

Goings, Joshua J and Ding, Feizhi and Frisch, Michael J and Li, Xiaosong , Journal = JCP, Grants =. doi:10.1063/1.4918561 , Volume =

doi
[231]

doi:10.1021/acs.jpcc.5b00263 , Volume =

Peng, Bo and Lingerfelt, David B and Ding, Feizhi and Aikens, Christine M and Li, Xiaosong , Journal = JPCC, Grants =. doi:10.1021/acs.jpcc.5b00263 , Volume =

doi
[232]

Richards and Chu-Chen Chueh and Feizhi Ding and Lilo D

Bin Zhao and Chang-Zhi Li and Sheng-Qiang Liu and Jeffrey J. Richards and Chu-Chen Chueh and Feizhi Ding and Lilo D. Pozzo and Xiaosong Li and Alex K.-Y. Jen , Journal = JMCA, Grants =. A Conductive Liquid Crystal via Facile Doping of an n-type Benzodifurandione Derivative , DOI =
[233]

and Mennucci, Benedetta and Li, Xiaosong , Journal = JCP, Grants =

Ding, Feizhi and Lingerfelt, David B. and Mennucci, Benedetta and Li, Xiaosong , Journal = JCP, Grants =. doi:10.1063/1.4906083 , Volume =

doi
[234]

and Frisch, Michael J

Ding, Feizhi and Goings, Joshua J. and Frisch, Michael J. and Li, Xiaosong , Journal = JCP, Grants =. Ab Initio Non-Relativistic Spin Dynamics , DOI =
[235]

and Schimpf, Alina M

Goings, Joshua J. and Schimpf, Alina M. and May, Joseph W. and Johns, Robert W. and Gamelin, Daniel R. and Li, Xiaosong , Journal = JPCC, Grants =. Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots , DOI =
[236]

and Caricato, Marco and Frisch, Michael J

Goings, Joshua J. and Caricato, Marco and Frisch, Michael J. and Li, Xiaosong , Journal = JCP, Grants =. doi:10.1063/1.4898709 , Volume =

doi
[237]

Lingerfelt and Nadia Rega and Xiaosong Li , Journal = PCCP, Grants =

Alessio Petrone and David B. Lingerfelt and Nadia Rega and Xiaosong Li , Journal = PCCP, Grants =. From Charge-Transfer to a Charge-Separated State: A Perspective from the Real-Time TDDFT Excitonic Dynamics , DOI =
[238]

and Lingerfelt, David B

Fischer, Sean A. and Lingerfelt, David B. and May, Joseph W. and Li, Xiaosong , Journal = PCCP, Grants =. Non-Adiabatic Molecular Dynamics Investigation of Photoionization State Formation and Lifetime in Mn ^. doi:10.1039/C4CP01683A , Volume =

doi
[239]

Guidez and Christine M

Feizhi Ding and Emilie B. Guidez and Christine M. Aikens and Xiaosong Li , Journal = JCP, Grants =. Quantum Coherent Plasmon in Silver Nanowires: A Real-Time TDDFT Study , DOI =
[240]

May and Jiao Ma and Ekaterina Badaeva and Xiaosong Li , Journal = JPCC, Grants =

Joseph W. May and Jiao Ma and Ekaterina Badaeva and Xiaosong Li , Journal = JPCC, Grants =. Effect of Excited-State Structural Relaxation on Midgap Excitations in Co ^. doi:10.1021/jp501360d , Volume =

doi
[241]

Lestrange and Bo Peng and Feizhi Ding and Gary W

Patrick J. Lestrange and Bo Peng and Feizhi Ding and Gary W. Trucks and Michael J. Frisch and Xiaosong Li , Journal = JCTC, Grants =. Density of States Guided M\"oller-Plesset Perturbation Theory , DOI =
[242]

May and Daniel R

Bo Peng and Joseph W. May and Daniel R. Gamelin and Xiaosong Li , Journal = JPCC, Grants =. Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots , DOI =
[243]

Bradshaw and Joseph W

Liam R. Bradshaw and Joseph W. May and Jillian L. Dempsey and Xiaosong Li and Daniel R. Gamelin , Journal = PRB, Grants =. Ferromagnetic Excited-State Mn ^. doi:10.1103/PhysRevB.89.115312 , Volume =

doi
[244]

deQuilettes and Phu D

Matthew Gliboff and Dana Sulas and Dennis Nordlund and Dane W. deQuilettes and Phu D. Nguyen and Gerald T. Seidler and Xiaosong Li and David S. Ginger , Journal = JPCC, Grants =. Direct Measurement of Acceptor Group Localization on Donor-Acceptor Polymers Using Resonant Auger ...
[245]

Lingerfelt and Sean A

David B. Lingerfelt and Sean A. Fischer and Joseph W. May and Xiaosong Li , Journal = JPCC, Grants =. Dynamical Investigations of Inhomogenous Vibrational Broadening in Diluted Magnetic Semiconductor Nanocrystals , DOI =
[246]

Goings and Feizhi Ding and Xiaosong Li , Journal = AQC, Grants =

Joshua J. Goings and Feizhi Ding and Xiaosong Li , Journal = AQC, Grants =. Self-Consistent Field Using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors , Volume =. doi:10.1016/B978-0-12-800536-1.00004-6 , Year =

doi
[247]

A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes , DOI =

Bo Peng and Benjamin E. A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes , DOI =
[248]

Jen , Journal = AM, Grants =

Chang-Zhi Li and Chu-Chen Chueh and Feizhi Ding and Hin-Lap Yip and Po-Wei Liang and Xiaosong Li and Alex K.-Y. Jen , Journal = AM, Grants =. Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar ...

doi
[249]

Chapman and Wenkel Liang and Xiaosong Li , Journal = JPCA, Grants =

Craig T. Chapman and Wenkel Liang and Xiaosong Li , Journal = JPCA, Grants =. Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative , DOI =
[250]

Jen , Journal = AM, Pages =

Chang-Zhi Li and Chu-Chen Chueh and Hin-Lap Yip and Feizhi Ding and Xiaosong Li and Alex K.-Y. Jen , Journal = AM, Pages =. Solution-Processable Highly Conducting Fullerenes , DOI =
[251]

An Efficient Method for Calculating Dynamical Hyperpolarizabilities Using Real-Time Time-Dependent Density Functional Theory , DOI =

Feizhi Ding and Benjamin E. An Efficient Method for Calculating Dynamical Hyperpolarizabilities Using Real-Time Time-Dependent Density Functional Theory , DOI =
[252]

Hratchian and Xiaosong Li , Journal = JCTC, Pages =

Hrant P. Hratchian and Xiaosong Li , Journal = JCTC, Pages =. Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel , Volume =
[253]

Schlenker and Kung-Shih Chen and Hin-Lap Yip and Chang-Zhi Li and Liam R

Cody W. Schlenker and Kung-Shih Chen and Hin-Lap Yip and Chang-Zhi Li and Liam R. Bradshaw and Stefan T. Ochsenbein and Feizhi Ding and Xiaosong Li and Daniel R. Gamelin and Alex K.-Y. Jen and David S. Ginger , Journal = JACS, Pages =. Polymer Triplet Energy Levels Need Not Li...

2012
[254]

Jen , Journal = AM, Pages =

Yun-Xiang Xu and Chu-Chen Chueh and Hin-Lap Yip and Fei-Zhi Ding and Yong-Xi Li and Chang-Zhi Li and Xiaosong Li and Wen-Chang Chen and Alex K.-Y. Jen , Journal = AM, Pages =. Improved Charge Transport and Absorption Coefficient in Indacenodithieno[3,2-b]thiophene-Based Ladder...

doi
[255]

Fischer and Wenkel Liang and Xiaosong Li , Journal = JPCL, Pages =

Phu Nguyen and Feizhi Ding and Sean A. Fischer and Wenkel Liang and Xiaosong Li , Journal = JPCL, Pages =. Solvated First-Principles Excited State Charge Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation , DOI =. 2012 , Grants=

2012
[256]

May and Jeremy D

Joseph W. May and Jeremy D. Lehner and Michael J. Frisch and Xiaosong Li , Journal = JCTC, Pages =. Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method , Volume =. 2012 , DOI =

2012
[257]

Chapman and Wenkel Liang and Xiaosong Li , Journal = JCP, Pages =

Feizhi Ding and Craig T. Chapman and Wenkel Liang and Xiaosong Li , Journal = JCP, Pages =. Mechanisms of Bridge-Mediated Electron Transfer: A TDDFT Electronic Dynamics Study , DOI =. 2012 , Grants=

2012
[258]

May and Ryan J

Joseph W. May and Ryan J. McMorris and Xiaosong Li , Journal = JPCL, Pages =. Ferromagnetism in p -Type Manganese-Doped Zinc Oxide Quantum Dots , Volume =. 2012 , DOI =

2012
[259]

White and Daniel R

Bo Peng and Wenkel Liang and Michael A. White and Daniel R. Gamelin and Xiaosong Li , Journal = JPCC, Number =. Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn ^. 2012 , DOI =

2012
[260]

Chapman and Feizhi Ding and Xiaosong Li , Journal = JPCA, Number =

Wenkel Liang and Craig T. Chapman and Feizhi Ding and Xiaosong Li , Journal = JPCA, Number =. Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model , DOI =. 2012 , Grants=

2012
[261]

The Early Life of a Peptide Cation-Radical

Christopher Moss and Wenkel Liang and Xiaosong Li and Franti. The Early Life of a Peptide Cation-Radical. Ground and Excited-State Trajectories of Electron-Based Peptide Dissociations During the First 330 Femtoseconds , DOI =. 2012 , Grants=

2012
[262]

Orbital Pathways for Mn

R\'. Orbital Pathways for Mn. 2011 , DOI =

2011
[263]

Chapman and Christine M

Feizhi Ding and Wenkel Liang and Craig T. Chapman and Christine M. Isborn and Xiaosong Li , Journal = JCP, Number =. On the Gauge Invariance of Nonperturbative Electronic Dynamics Using the Time-Dependent Hartree-Fock and Time-Dependent Kohn-Sham , DOI =. 2011 , Grants=

2011
[264]

Fischer and Craig T

Sean A. Fischer and Craig T. Chapman and Xiaosong Li , Journal = JCP, Number =. Surface Hopping with Ehrenfest Excited Potential , DOI =. 2011 , Grants=

2011
[265]

Fischer and Michael J

Wenkel Liang and Sean A. Fischer and Michael J. Frisch and Xiaosong Li , Journal = JCTC, Number =. Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States , DOI =. 2011 , Grants=

2011
[266]

May and Jiao Ma and Daniel R

Ekaterina Badaeva and Joseph W. May and Jiao Ma and Daniel R. Gamelin and Xiaosong Li , Journal = JPCC, Number =. Characterization of Excited-State Magnetic Exchange in Mn ^. 2011 , DOI =

2011
[267]

Dalton and Bruce H

Wenkel Liang and Xiaosong Li and Larry R. Dalton and Bruce H. Robinson and Bruce E. Eichinger , Journal = JPCB, Number =. Solvents Level Dipole Moments , Volume =. 2011 , DOI =

2011
[268]

Chapman and Xiaosong Li , Journal = JCP, Number =

Wenkel Liang and Craig T. Chapman and Xiaosong Li , Journal = JCP, Number =. Efficient First-Principles Electronic Dynamics , DOI =. 2011 , Grants=

2011
[269]

Chapman and Wenkel Liang and Xiaosong Li , Journal = JPCL, Number =

Craig T. Chapman and Wenkel Liang and Xiaosong Li , Journal = JPCL, Number =. Ultrafast Coherent Electron-Hole Separation Dynamics in a Fullerene Derivative , Volume =. 2011 , DOI =

2011
[270]

Bale and Bruce E

Denise H. Bale and Bruce E. Eichinger and Wenkel Liang and Xiaosong Li and Larry R. Dalton and Bruce H. Robinson and Philip J. Reid , Journal = JPCB, Number =. Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores , Volume =. 2011 , DOI =

2011
[271]

Chapman and Wenkel Liang and Xiaosong Li , Journal = JCP, Number =

Craig T. Chapman and Wenkel Liang and Xiaosong Li , Journal = JCP, Number =. Open-System Electronic Dynamics and Thermalized Electronic Structure , DOI =. 2011 , Grants =

2011
[272]

Chapman and Michael J

Wenkel Liang and Craig T. Chapman and Michael J. Frisch and Xiaosong Li , Journal = JCTC, Number =. Geometry Optimization with Multilayer Methods Using Least-Squares Minimization , Volume =. 2010 , DOI =

2010
[273]

Jen and Xiaosong Li , Journal = JPCC, Number =

Jane Hung and Wenkel Liang and Jingdong Luo and Zhengwei Shi and Alex K.-Y. Jen and Xiaosong Li , Journal = JPCC, Number =. Rational Design Using Dewar's Rules for Enhancing the First Hyperpolarizability of Nonlinear Optical Chromophores , Volume =. 2010 , DOI =

2010
[274]

Frisch , Journal = JCTC, Number =

Wenkel Liang and Haitao Wang and Jane Hung and Xiaosong Li and Michael J. Frisch , Journal = JCTC, Number =. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate , Volume =. 2010 , DOI =

2010
[275]

Polishak and Xiaosong Li and Todd R

Zhengwei Shi and Wenkel Liang and Jingdong Luo and Su Huang and Brent M. Polishak and Xiaosong Li and Todd R. Younkin and Bruce A. Block and Alex K.-Y. Jen , Journal = CM, Number =. Tuning the Kinetics and Energetics of Diels-Alder Cycloaddition Reactions to Improve Poling Eff...

2010
[276]

Isborn and Alex Lindsay and Xiaosong Li and Stanley M

Wenkel Liang and Christine M. Isborn and Alex Lindsay and Xiaosong Li and Stanley M. Smith and Robert J. Levis , Journal = JPCA, Number =. Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO ^. 2010 , Grants =. doi...

2010 doi
[277]

Gamelin and Xiaosong Li , Journal = JPCL, Number =

Yong Feng and Ekaterina Badaeva and Daniel R. Gamelin and Xiaosong Li , Journal = JPCL, Number =. Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study , Volume =. 2010 , DOI =

2010
[278]

Smith and Dmitri A

Stanley M. Smith and Dmitri A. Romanov and Xiaosong Li and Jason A. Sonk and H. Bernhard Schlegel and Robert J. Levis , Journal = JPCA, Number =. Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime , Volume =. 2010 , DOI =

2010
[279]

Isborn and Xiaosong Li , Journal = JCP, Number =

Wenkel Liang and Christine M. Isborn and Xiaosong Li , Journal = JCP, Number =. Obtaining Hartree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search , DOI =
[280]

Ochsenbein and Yong Feng and Kelly M

Stefan T. Ochsenbein and Yong Feng and Kelly M. Whitaker and Ekaterina Badaeva and William K. Liu and Xiaosong Li and Daniel R. Gamelin , Journal = NN, Pages =. Charge-Controlled Magnetism in Colloidal Doped Semiconductor Nanocrystals , Volume =. doi:10.1038/nnano.2009.221 , Year =

doi
[281]

Isborn and Xiaosong Li , Journal = JCTC, Number =

Christine M. Isborn and Xiaosong Li , Journal = JCTC, Number =. Singlet-Triplet Transitions in Real-Time Time-Dependent Hartree-Fock/Density Functional Theory , Volume =. 2009 , DOI =

2009
[282]

Moss and Christine M

Christopher L. Moss and Christine M. Isborn and Xiaosong Li , Journal = PRA, Number =. Ehrenfest Dynamics with a Time-Dependent Density-Functional-Theory Calculation of Lifetimes and Resonant Widths of Charge-Transfer States of Li ^. 2009 , DOI =

2009
[283]

Moss and Wenkel Liang and Yong Feng , Journal = JCP, Number =

Xiaosong Li and Christopher L. Moss and Wenkel Liang and Yong Feng , Journal = JCP, Number =. Car-Parrinello Density Matrix Search with a First Principles Fictitious Electron Mass Method for Electronic Wave Function Optimization , Volume =. doi:10.1063/1.3155082 , Year =

doi
[284]

Isborn and Xiaosong Li , Journal = JPCA, Number =

Wenkel Liang and Christine M. Isborn and Xiaosong Li , Journal = JPCA, Number =. Laser-Controlled Dissociation of C _. doi:10.1021/jp811431u , Year =

doi
[285]

Isborn and Yong Feng and Stefan T

Ekateriana Badaeva and Christine M. Isborn and Yong Feng and Stefan T. Ochsenbein and Daniel R. Gamelin and Xiaosog Li , Journal = JPCC, Number =. Theoretical Characterization of Electronic Transitions in Co ^. doi:10.1021/jp900392j , Volume =

doi
[286]

Isborn and Xiaosong Li , Journal = JCP, Number =

Christine M. Isborn and Xiaosong Li , Journal = JCP, Number =. Modeling the Doubly Excited State with Time-Dependent Hartree--Fock and Density Functional Theories , Volume =. doi:10.1063/1.3020336 , Year =

doi
[287]

Isborn and Svetlana V

Christine M. Isborn and Svetlana V. Kilina and Xiaosong Li and Oleg V. Prezhdo , Journal = JPCC, Number =. Generation of Multiple Excitons in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principles Calculations on Small PbSe and CdSe Clusters , Volume =. doi:10....

doi
[288]

Moss and Xiaosong Li , Journal = JCP, Number =

Christopher L. Moss and Xiaosong Li , Journal = JCP, Number =. First Order Simultaneous Optimization of Molecular Geometry and Electronic Wave Function , Volume =. doi:10.1063/1.2977735 , Year =

doi
[289]

Davies and Arumugasamy Elangovan and Philip A

Joshua A. Davies and Arumugasamy Elangovan and Philip A. Sullivan and Benjamin C. Olbricht and Denise H. Bale and Todd R. Ewy and Christine M. Isborn and Bruce E. Eichinger and Bruce H. Robinson and Philip J. Reid and Xiaosong Li and Larry R. Dalton , Journal = JACS, Number =....

doi
[290]

Gamelin and Xiaosong Li , Journal = NJP, Pages =

Ekateriana Badaeva and Yong Feng and Daniel R. Gamelin and Xiaosong Li , Journal = NJP, Pages =. Investigation of Pure and Co ^. doi:10.1088/1367-2630/10/5/055013 , Year =

doi
[291]

Wustholz and Eric D

Kristin L. Wustholz and Eric D. Bott and Christine M. Isborn and Xiaosong Li and Bart Kahr and Philip J. Reid , Journal = JPCC, Number =. Dispersive Kinetics from Single Molecules Oriented in Single Crystals of Potassium Acid Phthalate , Volume =. doi:10.1021/jp0713559 , Year =

doi
[292]

Isborn and Xiaosong Li and John C

Christine M. Isborn and Xiaosong Li and John C. Tully , Journal = JCP, Pages =. TDDFT Ehrenfest Dynamics: Collisions between Atomic Oxygen and Graphite Clusters , Volume =. doi:10.1063/1.2713391 , Year =

doi
[293]

Tully , Journal = CPL, Number =

Xiaosong Li and John C. Tully , Journal = CPL, Number =. Ab Initio Time-Resolved Density Functional Theory for Lifetimes of Excited Adsorbate States at Metal Surfaces , Volume =. doi:10.1016/j.cplett.2007.03.041 , Year =

2007 doi
[294]

Smith and Xiaosong Li and Alexei Markevitch and Dmitri Romanov and Robert J

Stanley M. Smith and Xiaosong Li and Alexei Markevitch and Dmitri Romanov and Robert J. Levis and H. Bernhard Schlegel , Journal = JPCA, Number =. Numerical Simulation of Nonadiabatic Electron Excitation in the Strong-Field Regime. 3. Polyacene Neutrals and Cations , Volume =....

doi
[295]

Bernhard Schlegel and Stanley M

H. Bernhard Schlegel and Stanley M. Smith and Xiaosong Li , Journal = JCP, Number =. Electronic Optical Response of Molecules in Intense Fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) Approaches , Volume =. doi:10.1063/1.2743982 , Year =

doi
[296]

Frisch , Journal = JCTC, Number =

Xiaosong Li and Michael J. Frisch , Journal = JCTC, Number =. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method , Volume =. doi:10.1021/ct050275a , Year =

doi
[297]

Smith and Xiaosong Li and Alexei N

Stanley M. Smith and Xiaosong Li and Alexei N. Markevitch and Dmitri A. Romanov and Robert J. Levis and H. Bernhard Schlegel , Journal = JPCA, Number =. Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime. 2. Linear Polyene Cations , Volume =. d...

doi
[298]

Tully and H

Xiaosong Li and John C. Tully and H. Bernhard Schlegel and Michael J. Frisch , Journal = JCP, Number =. Ab Initio Ehrenfest Dynamics , Volume =. doi:10.1063/1.2008258 , Year =

doi
[299]

Smith and Alexei N

Xiaosong Li and Stanley M. Smith and Alexei N. Markevitch and Dmitri A. Romanov and Robert J. Levis and H. Bernhard Schlegel , Issue =. A Time-Dependent Hartree-Fock Approach for Studying the Electronic Optical Response of Molecules in Intense Fields , DOI =
[300]

Smith and Xiaosong Li and Alexei N

Stanley M. Smith and Xiaosong Li and Alexei N. Markevitch and Dmitri A. Romanov and Robert J. Levis and H. Bernhard Schlegel , Journal = JPCA, Number =. A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes , DOI =

Pith tools

Reviewed August 16, 2026 · model on record in the stance chip above.

[1] [1]

Chronus Quantum, Beta 2 Version , Author =

[2] [2]

Chronus Quantum, Beta Version , Author =

[3] [3]

Williams-Young and David B

David B. Williams-Young and David B. Lingerfelt and Alessio Petrone and Xiaosong Li , Title =. 2018 , Volume =. doi:, URL =

2018

[4] [4]

2026 , eprint=

Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory , author=. 2026 , eprint=

2026

[5] [5]

and Cooper, Brandon C

Banerjee, Samragni and Li, Run R. and Cooper, Brandon C. and Zhang, Tianyuan and Valeev, Edward F. and Li, Xiaosong and. Relativistic Core--Valence-separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy , journal = APLCP, volume =. 2026 , month =. doi:10.1063/5.028...

work page doi:10.1063/5.0284813 2026

[6] [6]

Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale , journal = NComm, volume =

Agam Shayit and Can Liao and Shiv Upadhyay and Hang Hu and Tianyuan Zhang and. Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale , journal = NComm, volume =. 2025 , doi =

2025

[7] [7]

and Svensson Grape, Erik and Navidi, Golnaz and Griffith, Miles and Marshall, Checkers R

Khaliq, Faiqa and Beck, Ryan A. and Svensson Grape, Erik and Navidi, Golnaz and Griffith, Miles and Marshall, Checkers R. and Li, Xiaosong and Brozek, Carl K. , title =. 2025 , doi =

2025

[8] [8]

and Wang, Tian and Morrison, Gregory and zur Loye, Hans-Conrad and Li, Xiaosong and Reed, Douglas A

Dalton, Connor W. and Wang, Tian and Morrison, Gregory and zur Loye, Hans-Conrad and Li, Xiaosong and Reed, Douglas A. , title =. 2025 , doi =

2025