Search

8 results in Authors: Zehua Chen

Analytical Chemistry

Working Paper

Establishment and Validation of a Drug-Target Microarray for SARS-CoV-2

Peng Chen, Zehua Zeng, Hongwu Du

Version 1 posted 27 May 2020

641

Downloads

Theoretical and Computational Chemistry

Working Paper

Calculating vibrational excited state absorptions with excited state constrained minimized energy surfaces

Yiwen Wang, Zehua Chen, Yang Yang

Version 1 posted 01 March 2023

342

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Xi Xu, Zehua Chen, Yang Yang

Version 1 posted 06 December 2021

310

Downloads

Physical Chemistry

Working Paper

Where is the Hidden Intramolecular H-bonding Vibrational Signal in the Proline Matrix IR Spectrum?

James Langford, Yuzhe Zhang, Zehua Chen, Yang Yang

Version 2 posted 04 September 2024

325

Downloads

Theoretical and Computational Chemistry

Working Paper

Vibrational spectra of highly anharmonic water clusters: Molecular dynamics and harmonic analyses revisited with constrained nuclear-electronic orbital methods

Yuzhe Zhang, Yiwen Wang, Xi Xu, Zehua Chen, Yang Yang

Version 3 posted 15 November 2023

617

Downloads

Physical Chemistry

Working Paper

Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated

Xianyuan Zhao, Zehua Chen, Yang Yang

Version 2 posted 02 September 2024

345

Downloads

Theoretical and Computational Chemistry

Working Paper

Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects

Zehua Chen, Jingjing Zheng, Donald Truhlar, Yang Yang

Version 2 posted 04 September 2024

719

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Describing proton transfer modes in shared proton systems with constrained nuclear-electronic orbital methods

Yuzhe Zhang, Xi Xu, Nan Yang, Zehua Chen, Yang Yang

Version 1 posted 14 March 2023

219

Downloads

Search

Refine Search

8 results in Zehua Chen in Authors: Zehua Chen

Establishment and Validation of a Drug-Target Microarray for SARS-CoV-2

Calculating vibrational excited state absorptions with excited state constrained minimized energy surfaces

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Where is the Hidden Intramolecular H-bonding Vibrational Signal in the Proline Matrix IR Spectrum?

Vibrational spectra of highly anharmonic water clusters: Molecular dynamics and harmonic analyses revisited with constrained nuclear-electronic orbital methods

Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated

Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects

Describing proton transfer modes in shared proton systems with constrained nuclear-electronic orbital methods

8 results in Authors: Zehua Chen