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The Journal of Physical Chemistry Letters
|
April 12, 2022
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Leonardo A Cunha, Diptarka Hait, Richard Kang, et al.
The Journal of Chemical Physics
|
November 4, 2017
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations
Omar Demerdash, Yuezhi Mao, Tianyi Liu, et al.
Journal of Chemical Theory and Computation
|
November 9, 2023
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions
Xiaoliang Pan, Richard Van, Jingzhi Pu, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Yuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.
Biometals : an International Journal on the Role of Metal Ions in Biology, Biochemistry, and Medicine
|
October 2, 2024
DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts
Sasha Gardner, Carl J Carrano, Yuezhi Mao, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 23, 2020
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao, et al.
The Journal of Physical Chemistry. B
|
July 28, 2022
Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls
Steven D E Fried, Chu Zheng, Yuezhi Mao, et al.
Journal of Photochemistry and Photobiology. A, Chemistry
|
November 21, 2022
Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs
Vardhan Satalkar, Enrico Benassi, Yuezhi Mao, et al.
The Journal of Physical Chemistry. A
|
June 4, 2020
Computational Analysis of Electron Transfer Kinetics for CO<sub>2</sub> Reduction with Organic Photoredox Catalysts
Kareesa J Kron, Samantha J Gomez, Yuezhi Mao, et al.
Journal of Chemical Theory and Computation
|
April 22, 2017
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, et al.
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of 6
Search research articles
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Showing results (21-30 of 54) with videos related to
Sort By:
Page
of 6
The Journal of Physical Chemistry Letters
|
April 12, 2022
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Leonardo A Cunha, Diptarka Hait, Richard Kang, et al.
The Journal of Chemical Physics
|
November 4, 2017
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations
Omar Demerdash, Yuezhi Mao, Tianyi Liu, et al.
Journal of Chemical Theory and Computation
|
November 9, 2023
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions
Xiaoliang Pan, Richard Van, Jingzhi Pu, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Yuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.
Biometals : an International Journal on the Role of Metal Ions in Biology, Biochemistry, and Medicine
|
October 2, 2024
DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts
Sasha Gardner, Carl J Carrano, Yuezhi Mao, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 23, 2020
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao, et al.
The Journal of Physical Chemistry. B
|
July 28, 2022
Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls
Steven D E Fried, Chu Zheng, Yuezhi Mao, et al.
Journal of Photochemistry and Photobiology. A, Chemistry
|
November 21, 2022
Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs
Vardhan Satalkar, Enrico Benassi, Yuezhi Mao, et al.
The Journal of Physical Chemistry. A
|
June 4, 2020
Computational Analysis of Electron Transfer Kinetics for CO<sub>2</sub> Reduction with Organic Photoredox Catalysts
Kareesa J Kron, Samantha J Gomez, Yuezhi Mao, et al.
Journal of Chemical Theory and Computation
|
April 22, 2017
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, et al.
Page
of 6