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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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.
A computational workflow connects experimental dephasing times in molecular qubits to individual spin-pair contributions via non-Markovian perturbation theory, enabling targeted coherence improvements.
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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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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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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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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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.