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The Journal of Chemical Physics
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November 1, 2022
Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles
Zheng Pei, Yuezhi Mao, Yihan Shao, et al.
The Journal of Chemical Physics
|
June 8, 2022
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges
WanZhen Liang, Zheng Pei, Yuezhi Mao, et al.
The Journal of Chemical Physics
|
March 24, 2016
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
Paul R Horn, Yuezhi Mao, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao, Qinghui Ge, Paul R Horn, et al.
Journal of the American Chemical Society
|
February 10, 2025
Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments
Chu Zheng, Yuezhi Mao, Thomas E Markland, et al.
Journal of Chemical Theory and Computation
|
October 7, 2016
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
Yuezhi Mao, Omar Demerdash, Martin Head-Gordon, et al.
The Journal of Physical Chemistry Letters
|
April 22, 2024
Environmentally Driven Symmetry Breaking Quenches Dual Fluorescence in Proflavine
Kye E Hunter, Yuezhi Mao, Alex W Chin, et al.
The Journal of Physical Chemistry Letters
|
October 22, 2024
Environment- and Conformation-Induced Frequency Shifts of C-D Vibrational Stark Probes in NAD(P)H Cofactors
Steven D E Fried, Srijit Mukherjee, Yuezhi Mao, et al.
Journal of Chemical Theory and Computation
|
August 30, 2016
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds
Daniel S Levine, Paul R Horn, Yuezhi Mao, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
Kristina D Closser, Qinghui Ge, Yuezhi Mao, et al.
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Search research articles
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Showing results (11-20 of 54) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
November 1, 2022
Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles
Zheng Pei, Yuezhi Mao, Yihan Shao, et al.
The Journal of Chemical Physics
|
June 8, 2022
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges
WanZhen Liang, Zheng Pei, Yuezhi Mao, et al.
The Journal of Chemical Physics
|
March 24, 2016
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
Paul R Horn, Yuezhi Mao, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao, Qinghui Ge, Paul R Horn, et al.
Journal of the American Chemical Society
|
February 10, 2025
Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments
Chu Zheng, Yuezhi Mao, Thomas E Markland, et al.
Journal of Chemical Theory and Computation
|
October 7, 2016
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
Yuezhi Mao, Omar Demerdash, Martin Head-Gordon, et al.
The Journal of Physical Chemistry Letters
|
April 22, 2024
Environmentally Driven Symmetry Breaking Quenches Dual Fluorescence in Proflavine
Kye E Hunter, Yuezhi Mao, Alex W Chin, et al.
The Journal of Physical Chemistry Letters
|
October 22, 2024
Environment- and Conformation-Induced Frequency Shifts of C-D Vibrational Stark Probes in NAD(P)H Cofactors
Steven D E Fried, Srijit Mukherjee, Yuezhi Mao, et al.
Journal of Chemical Theory and Computation
|
August 30, 2016
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds
Daniel S Levine, Paul R Horn, Yuezhi Mao, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
Kristina D Closser, Qinghui Ge, Yuezhi Mao, et al.
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of 6