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List of works by Xin Zhang

Asymmetric hydroformylation catalyzed by RhH(CO)₂[(R,S)-Yanphos]: mechanism and origin of enantioselectivity

scientific article published on 30 April 2014

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory

scientific article

Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD).

scientific article published on 26 January 2016

Computational Study and Modified Design of Selective Dopamine D3 Receptor Agonists.

scientific article

Concerted or stepwise hydrogen transfer in the transfer hydrogenation of acetophenone catalyzed by ruthenium-acetamido complex: a theoretical mechanistic investigation

scientific article published on 18 October 2011

Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy

scientific article published on 06 August 2019

Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study

scientific article published on 23 March 2012

Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer

scientific article published on 05 July 2018

Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer

scientific article published on 01 December 2012

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

scientific article published on 2 November 2017

Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study ⬇️

scientific article published on February 14, 2013

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds

scientific article published on 12 November 2020

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.

scientific article published on 8 February 2017

Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation

scientific article published on 8 June 2016

Theoretical Investigation of Cu–Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C<sub>1</sub>/C<sub>2</sub> Selectivity

scientific article published in 2022

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