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Browsing by Journal/Conference journal of chemical theory and computation
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Showing results 1 to 7 of 7
Title
Author(s)
Issue Date
Complete OSV-MP2 analytical gradient theory for molecular structure and dynamics simulations
Journal:
Journal of Chemical Theory and Computation
Zhou, R
Liang, Q
Yang, J
2020
Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach
Journal:
Journal of Chemical Theory and Computation
LIU, Y
Fan, X
Jin, Y
Hu, X
Hu, H
2013
Generalized Analytic Approach for Determination of Multidimensional Franck-Condon Factors: Simulated Photoelectron Spectra of Polynuclear Aromatic Hydrocarbons
Journal:
Journal of Chemical Theory and Computation
Sattasathuchana, Tosaporn
Siegel, Jay S.
Baldridge, Kim K.
2020
Low-Data Deep Quantum Chemical Learning for Accurate MP2 and Coupled-Cluster Correlations
Journal:
Journal of Chemical Theory and Computation
Ng, Wai Pan
Liang, Qiujiang
Yang, Jun
28-Jul-2023
Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations
Journal:
Journal of Chemical Theory and Computation
Shen, L
Hu, H
2014
Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Modeling an All-Solid-State Lithium Battery
Journal:
Journal of Chemical Theory and Computation
GAO, R
Hu, Z
Mao, J
Chen, S
Yam, C
Chen, G
2023
Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation
Journal:
Journal of Chemical Theory and Computation
LIANG, Q
Yang, J
2021