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List of works by Yuezhi Mao

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

scientific article published on 23 December 2020

Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals

scientific article published on 01 October 2019

Advanced Potential Energy Surfaces for Molecular Simulation

scientific article published on 11 August 2016

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

scientific article published on 10 November 2020

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

scientific article published on 20 November 2020

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-· and Pyridine and Imidazole

scientific article published on 29 October 2019

Energy decomposition analysis in an adiabatic picture.

scientific article

Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer

scientific article published on 01 December 2020

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

scientific article published on 3 April 2018

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

scientific article published on 21 April 2017

Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis

scientific article published on 01 July 2019

Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

scientific article published on 08 June 2020

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

scientific article published in September 2016

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

scientific article published on 7 December 2018

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

scientific article published on 29 January 2020

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