Zhi-Xiang Wang

Overview

Best Publications

• Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity.

  Paul von Ragué Schleyer;Mariappan Manoharan;Zhi-Xiang Wang;Boggavarapu Kiran

  998
  Citations

• Construction principles of "hyparenes": families of molecules with planar pentacoordinate carbons.

  Zhi-Xiang Wang;Paul von Ragué Schleyer

  340
  Citations

• The catalytic role of N-heterocyclic carbene in a metal-free conversion of carbon dioxide into methanol: a computational mechanism study.

  Fang Huang;Gang Lu;Lili Zhao;Haixia Li

  279
  Citations

• Catalytic mechanisms of direct pyrrole synthesis via dehydrogenative coupling mediated by PNP-Ir or PNN-Ru pincer complexes: crucial role of proton-transfer shuttles in the PNP-Ir system

  Shuanglin Qu;Yanfeng Dang;Chunyu Song;Mingwei Wen

  250
  Citations

• Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double‐Hydrogen‐Transfer Reaction

  Xianghua Yang;Lili Zhao;Thomas Fox;Zhi-Xiang Wang

  234
  Citations

• Four Decades of the Chemistry of Planar Hypercoordinate Compounds

  Li Ming Yang;Eric Ganz;Zhongfang Chen;Zhi Xiang Wang

  232
  Citations

• N‐Heterocyclic Carbene Catalyzed Cyclocondensation of α,β‐Unsaturated Carboxylic Acids: Enantioselective Synthesis of Pyrrolidinone and Dihydropyridinone Derivatives

  Xiang-Yu Chen;Zhong-Hua Gao;Chun-Yu Song;Chun-Lin Zhang

  223
  Citations

• Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides.

  Zhi-Xiang Wang;Wei Zhang;Wei Zhang;Chun Wu;Chun Wu;Hongxing Lei

  222
  Citations

• Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine

  Haixia Li;Xiaotai Wang;Xiaotai Wang;Fang Huang;Guang Lu

  221
  Citations

• Dual Binding Modes of Congo Red to Amyloid Protofibril Surface Observed in Molecular Dynamics Simulations

  Chun Wu;Zhixiang Wang;Hongxing Lei;Wei Zhang

  190
  Citations

• How does the nickel pincer complex catalyze the conversion of CO2 to a methanol derivative? A computational mechanistic study.

  Fang Huang;Chenggen Zhang;Jinliang Jiang;Zhi-Xiang Wang

  188
  Citations

• Evidence for d orbital aromaticity in square planar coinage metal clusters.

  Chaitanya S. Wannere;Clemence Corminboeuf;Zhi-Xiang Wang;Matthew D. Wodrich

  184
  Citations

• Palladium-Catalyzed Carbene Migratory Insertion Using Conjugated Ene–Yne–Ketones as Carbene Precursors

  Ying Xia;Shuanglin Qu;Qing Xiao;Zhi Xiang Wang

  175
  Citations

• The Binding of Thioflavin T and Its Neutral Analog BTA-1 to Protofibrils of the Alzheimer’s Disease Aβ16–22 Peptide Probed by Molecular Dynamics Simulations

  Chun Wu;Zhixiang Wang;Hongxing Lei;Yong Duan

  167
  Citations

• The Mechanism of a Ligand-Promoted C(sp3)–H Activation and Arylation Reaction via Palladium Catalysis: Theoretical Demonstration of a Pd(II)/Pd(IV) Redox Manifold

  Yanfeng Dang;Shuanglin Qu;John W. Nelson;Hai D. Pham

  153
  Citations

• A computational mechanistic study of an unprecedented Heck-type relay reaction: insight into the origins of regio- and enantioselectivities.

  Yanfeng Dang;Shuanglin Qu;Zhi Xiang Wang;Xiaotai Wang

  146
  Citations

• CAl4Be and CAl3Be2−: global minima with a planar pentacoordinate carbon atom

  J. Oscar C Jimenez-Halla;Yan Bo Wu;Zhi Xiang Wang;Rafael Islas

  131
  Citations

• Gold catalyzed hydrogenations of small imines and nitriles: enhanced reactivity of Au surface toward H2via collaboration with a Lewis base

  Gang Lu;Peng Zhang;Dongqing Sun;Lei Wang

  124
  Citations

• On the “Reverse Gear”Mechanism of the Reversible Dehydrogenation/Hydrogenation of a Nitrogen Heterocycle Catalyzed by a Cp*Ir Complex: A Computational Study

  Haixia Li;Jinliang Jiang;Gang Lu;Fang Huang

  120
  Citations

• Computational Mechanistic Study of the Hydrogenation of Carbonate to Methanol Catalyzed by the RuIIPNN Complex

  Haixia Li;Mingwei Wen;Zhi-Xiang Wang

  117
  Citations

• Simplest Neutral Singlet C2E4 (E = Al, Ga, In, and Tl) Global Minima with Double Planar Tetracoordinate Carbons: Equivalence of C2 Moieties in C2E4 to Carbon Centers in CAl42− and CAl5+

  Yan-Bo Wu;Hai-Gang Lu;Si-Dian Li;Zhi-Xiang Wang

  115
  Citations

• Computational Insight into the Mechanism of Selective Imine Formation from Alcohol and Amine Catalyzed by the Ruthenium(II)-PNP Pincer Complex

  Haixia Li;Xiaotai Wang;Mingwei Wen;Zhi-Xiang Wang

  114
  Citations

• Solvation effects on alanine dipeptide: A MP2/cc‐pVTZ//MP2/6‐31G** study of (Φ, Ψ) energy maps and conformers in the gas phase, ether, and water

  Unknown

  112
  Citations

• Computational Mechanistic Study of Fe-Catalyzed Hydrogenation of Esters to Alcohols: Improving Catalysis by Accelerating Precatalyst Activation with a Lewis Base

  Shuanglin Qu;Huiguang Dai;Yanfeng Dang;Chunyu Song

  111
  Citations

• Palladium-Catalyzed Carbene Migratory Insertion Using Conjugated Ene—Yne—Ketones as Carbene Precursors.

  Jianbo Wang

  0
  Citations