Yuezhi Mao
0000-0001-5362-4333
7 papers found
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts
Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
Energy decomposition analysis in an adiabatic picture
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
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