BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
Software update: the ORCA program system, version 6.0.WIRES Comput
8 Pith papers cite this work. Polarity classification is still indexing.
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A decomposition framework for dimer absorption spectra separates excitonic and charge-transfer contributions, revealing CT-induced broadening via energetic splitting rather than individual band widening, applied to a BPEA dimer.
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
A computational workflow connects experimental dephasing times in molecular qubits to individual spin-pair contributions via non-Markovian perturbation theory, enabling targeted coherence improvements.
A GPT2 model with discrete property tokens is fine-tuned via multi-task learning to generate molecules whose TDDFT-computed optical properties match conditioning targets, with controllability varying by chemical motif.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.
citing papers explorer
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Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
A decomposition framework for dimer absorption spectra separates excitonic and charge-transfer contributions, revealing CT-induced broadening via energetic splitting rather than individual band widening, applied to a BPEA dimer.
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An extended ab initio theory of the V$_{\text{B}}^-$ center in hBN: excited states, Jahn-Teller distortion, and pressure dependence
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
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Understanding the effects of competing spin-pair dephasing pathways in molecular spins
A computational workflow connects experimental dephasing times in molecular qubits to individual spin-pair contributions via non-Markovian perturbation theory, enabling targeted coherence improvements.
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De novo molecular generation with optical property preconditioning at the token level
A GPT2 model with discrete property tokens is fine-tuned via multi-task learning to generate molecules whose TDDFT-computed optical properties match conditioning targets, with controllability varying by chemical motif.
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CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
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Computationally guided modifications of CviUPO to improve catalytic activity
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.