Z. Geng

发表

The small metal cluster IrAu+ mediated C–N coupling: A density functional theory study

Shaoli Liu, Yongcheng Wang, Xiufang Hou, 2012 .

Mechanism of Ethylene Migratory Insertion and Dimerization Catalyzed by δ‐Alkyl Platinum Complexes–A DFT Study

Y. Sheng, Yuzhi Wang, Yongcheng Wang, 2011 .

Cooperative effect of hetero-nuclear MnNi+ cation enhancing C–H bond activation of cyclohexane: a theoretical study

Zhiyuan Geng, Feng Lu, Li Li, 2020, Theoretical Chemistry Accounts.

Theoretical Studies on Reaction Pathways of Samarium(II) Carbenoid-Promoteded Cyclopropanation Reaction of Ethylene

Cunyuan Zhao, Yongcheng Wang, Xiao-xia Chen, 2006 .

Reaction mechanism and chemoselectivity of gold(I)-catalyzed cycloaddition of 1-(1-alkynyl) cyclopropyl ketones with nucleophiles to yield substituted furans

Shaoli Liu, Yongcheng Wang, Zhiyuan Geng, 2012, Science China Chemistry.

Theoretical studies on the mechanism of palladium(II)-catalysed ortho-carboxylation of acetanilide with CO

XING HUI Zhang, Ke Wang, Z. Geng, 2014, Journal of Chemical Sciences.

A DFT study on the mechanism of palladium-catalyzed divergent reactions of 1,6-enyne carbonates

XING HUI Zhang, Teng Niu, Ke Wang, 2015, Journal of Chemical Sciences.

A theoretical mechanistic study for CH and CC bond activations of cyclohexane catalyzed by NiAl+ in the gas phase

Xiaoxia Zhang, Y. Nie, Z. Geng, 2018 .

Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study

XING HUI Zhang, Shan-shan Li, Z. Geng, 2014, Journal of Molecular Modeling.

Theoretical investigation of the reactivity in the C–F bond activation of CH3F by Lu+ in the gas phase

Ze-Yu Liu, Yongcheng Wang, Xiao-yan Yang, 2006 .

Theoretical investigation of the reactivity in the C–F bond activation of CH3F by La+ in the gas phase

Ze-Yu Liu, Yongcheng Wang, Zhiyuan Geng, 2006 .

A theoretical study of the carbenoids LiCH2X (X = Cl, Br, I) cyclopropanation reaction with ketene

XING HUI Zhang, Z. Geng, Fuqiang Zhang, 2010 .

A theoretical study nickel-catalyzed cyclopropanation reactions. Nickel(0) versus nickel(II)

F. Liu, Z. Wang, Yongcheng Wang, 2009 .

Dye-Sensitized Solar Cells Based on Quinoxaline Dyes: Effect of π-Linker on Absorption, Energy Levels, and Photovoltaic Performances

Weihong Zhu, Yongzhen Wu, Liyuan Han, 2014 .

SN2 Reaction of IO− + CH3Cl: An Ab Initio and DFT Benchmark Study

Jun Liang, Zhiyuan Geng, Qiong Su, 2015 .

Enhancement of Catalytic Activity of Hetero-Nuclear Bimetallic Cations for the C-H Bond Activation of Cyclohexane.

Zhiyuan Geng, Feng Lu, Li Li, 2019, The journal of physical chemistry. A.

Insertion of singlet alkylidenecarbenes into O–H bond of water: A theoretical prediction

B. Jia, Yongcheng Wang, Z. Geng, 2007 .

Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes

Cunyuan Zhao, Lizi Yang, Yongcheng Wang, 2005 .

CCl 4 Activation Mechanisms by Gas-Phase CHBr • – and CBr 2 • – : A Comparative Study

Q. Hasi, Yanbin Wang, J. Liang, 2013 .

The gas‐phase H‐abstraction reactions of CCl3H with CX1X2•− (X1X2 = HF, HCl, HBr, HI, FF, ClCl, BrBr, and II), a DFT study

Yongcheng Wang, J. Liang, Z. Geng, 2011 .

C–C activation of C2H4 by VO2+ in the gas phase: A case of two-state reactivity process

Dongping Chen, Yongcheng Wang, Qingyun Wang, 2008 .

Theoretical study of the reactivity of 4d transition metal ions with N2O

Yong-Cheng Wang, Xiao-Yan Yang, Zhi-Yuan Geng, 2006 .

Rational design and characterization of high-efficiency planar A–π–D–π–A type electron donors in small molecule organic solar cells: A quantum chemical approach

Z. Su, Y. Geng, Zhiyuan Geng, 2014 .

Theoretical study of the reactivity of X(3P) (X=Ge, Sn, Pb) with N2O(X1Σ)

Yongcheng Wang, Zhiyuan Geng, Lingling Lv, 2005 .

Mechanistic insights into the chemoselectivity of PtCln (n = 2, 4)-catalyzed O H insertion and cyclopropanation compared to Rh- and Cu-catalyzed reactions

X. Yao, Qingyun Wang, Pen-Ji Yan, 2018, Computational and Theoretical Chemistry.

Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

Feng Lu, Xiaoxia Zhang, Y. Nie, 2020 .

Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase

Feng Lu, Xiaoxia Zhang, Y. Nie, 2020, Journal of Molecular Modeling.

Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2+ cationic dimer: one-face dehydrogenation versus flip dehydrogenation

Kai-li Zhu, Jun Ma, Ronghui Li, 2015, Journal of Molecular Modeling.

Computational comparison of reactions of CS2 with CHX•- (X = F, Cl, and Br): Do F, Cl, and Br substitutions effect differently?

Qiong Su, Jing Yu, J. Liang, 2015 .

Theoretical study on the reaction mechanism of NH 2 - + SCX (X = O, S)

Jianhua Wu, Yongcheng Wang, Hong-qiang Liu, 2011 .

Substituent effects on the compounds CX1X2•− (X1, X2 = H, F, Cl, Br, I) from theoretical investigation

Jun Liang, Zhiyuan Geng, Guihua Li, 2013, Structural Chemistry.

Gas-phase reaction of the isobutenyl anion with N2O from ab initio calculations

Y. Wang, Y. Wang, Z. Geng, 2013, Journal of Structural Chemistry.

Exploring the H-abstraction reactions of CHCl·−/CCl2·− with CX3H (X = F, Cl, Br and I) using the density functional theory method

Yanbin Wang, J. Liang, Z. Geng, 2012, Science China Chemistry.

Theoretical Study on Reaction of Furan Anion with N2O in Gas Phase

Yongcheng Wang, J. Liang, Z. Geng, 2009 .

Theoretical study on reaction of C6H5- with N2O in gas phase

Yongcheng Wang, Yanxia Han, Pen-Ji Yan, 2008 .

Theoretical investigations on the reaction kinetics of CH3OCl/CD3OCl with chloride ion

Jianglong Liu, Dongmei Wang, Hao Yang, 2014 .

Density functional study of SN2 substitution reactions for CH3Cl + CX1X2•− (X1X2 = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II)

Yong-Cheng Wang, Zhi-Yuan Geng, Jun-Xi Liang, 2012, J. Comput. Chem..

Theoretical study of the reactivity trends in the Cl-abstraction reactions of CHCl3 + CHX· − /CX2· − (X = Cl, Br and I)

Junfeng Liang, Z. Geng, Yong Wang, 2011 .

Reactivity of hydrogen abstraction in CH2Cl2 by CHX− (X = F, Cl, Br, I) from a theoretical viewpoint

Yongcheng Wang, J. Liang, Z. Geng, 2010 .

Theoretical study of activation Fe–O bond of FeO+ by CO in the gas phase

Dongping Chen, Yongcheng Wang, Jianhui Zhang, 2008 .

Theoretical study of the reactions of lanthanide ions (Ce+, Pr+) with CO2 in the gas phase

Q. Wang, Yongcheng Wang, Qingyun Wang, 2011 .

Theoretical investigation on cyclohexane dehydrogenation catalyzed by V2+ in gas-phase

Pei-Pei Zhao, Shixuan Xin, Z. Geng, 2018, Structural Chemistry.

DFT studies for dehydrogenation of methane by gas-phase Ru+

Shaoli Liu, Yongcheng Wang, Zhiyuan Geng, 2011 .

Theoretical investigations on newly designed triphenylamine-based donors applied into the D–π–A and D–A–π–A type sensitizers

Xiaofang Lu, Z. Geng, G. Zhao, 2018, Journal of Computational Electronics.

Significantly raising tetracyanoquinodimethane electrode performance in zinc‐ion battery at low temperatures by eliminating impurities

Chang Li, Peiyuan Li, Shuchan Wang, 2023, SSRN Electronic Journal.

Mechanism of the gold(I)-catalyzed synthesis of imidazo-pyrimidines and imidazo-pyrazines via [3 + 2] dipolar cycloaddition: a DFT study

Z. Geng, Xinghui Zhang, 2016 .

Reaction pathways of direct O and S atoms abstraction from oxirane and thiirane by silylidene: A theoretical study

Yongcheng Wang, R. Fang, Z. Geng, 2007 .

Theoretical research on the effect of Eosin Y adsorption action on Ru4 and Pt4 clusters on the hydrogen evolution performance

C. Kong, Bohan Wu, Lijie Hou, 2018, Computational and Theoretical Chemistry.

Theoretical investigations on newly designed triphenylamine-based donors applied into the D–π–A and D–A–π–A type sensitizers

Xiaofang Lu, Yanlin Song, Z. Geng, 2018, Journal of Computational Electronics.

Density functional theory study of the mechanism of the acid-catalyzed decarboxylation of pyrrole-2-carboxylic acid and mesitoic acid

Yongcheng Wang, Z. Geng, Xinghui Zhang, 2011 .

Theoretical research on the catalytic reaction mechanism of N2O and CO over Ni5 cluster

C. Kong, Bohan Wu, Dongping Chen, 2017 .

Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory

C. Kong, Bohan Wu, Zhiyuan Geng, 2019, Computational and Theoretical Chemistry.

Theoretical research on the H2 generation mechanism on Pt6, Pt5Sn5 and Pt3Sn6 clusters by density functional theory

C. Kong, Bohan Wu, Zhiyuan Geng, 2017 .

Theoretical study on the application of double-donor branched organic dyes in dye-sensitized solar cells

Zhiyuan Geng, Yanlin Song, Kai-li Zhu, 2016 .

Theoretical study of the activation of CH 4 n F n ( n = 13) molecules by platinum in the gas-phas

Yongcheng Wang, Lingling Lv, Hui-Wen Liu, 2010 .

A theoretical study of the reaction of La+ with N2O in the gas phase

Yongcheng Wang, Lingling Lv, Hui-Wen Liu, 2010 .

Theoretical study on the structure–property relationship of D–A–π–A-type dye-sensitized solar cells: π-bridge and the side alkyl chain

Zhiyuan Geng, Kai-li Zhu, Le-yan Liu, 2016 .

Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Kai-li Zhu, Le-yan Liu, Yan-Hong Lu, 2015 .

The master factors influencing the efficiency of D–A–π–A configurated organic sensitizers in dye-sensitized solar cell via theoretically characterization: Design and verification

Zhiyuan Geng, Wei-Lu Ding, Dong Liu, 2014 .

Methane activation by MH+ (M = Os, Ir, and Pt) and comparisons to the congeners of MH+ (M = Fe, Co, Ni and Ru, Rh, Pd).

Shaoli Liu, Yongcheng Wang, Yunfeng Yan, 2012, The journal of physical chemistry. A.

The DFT study on C–H activation of ethene by YNH+ and YC2H3N+ in gas phase

Yongcheng Wang, Qingyun Wang, Yu-Bing Si, 2009 .

The theoretical investigation on gas-phase chemistry of YNH+ with propene

Yongcheng Wang, Qingyun Wang, Yu-Bing Si, 2008 .

Co-sensitization of benzoxadiazole based D–A–π–A featured sensitizers: compensating light-harvesting and retarding charge recombination

Weihong Zhu, Yongzhen Wu, Dandan Xu, 2014 .

Density functional theory design and characterization of D–A–A type electron donors with narrow band gap for small-molecule organic solar cells

Zhiyuan Geng, Dongmei Wang, XING HUI Zhang, 2014 .

DFT studies for activation of C–H bond in methane by gas-phase Rhn+ (n = 1 − 3)

Jianglong Liu, Yongcheng Wang, Zhiyuan Geng, 2013 .

Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+

Jianhua Wu, Yongcheng Wang, Zhiyuan Geng, 2011 .

DFT studies of thermal activation of methane by [Ru(H)(OH)]+

Z. Wang, Yongcheng Wang, Zhiyuan Geng, 2009 .

Density functional theory characterization and verification of high-performance indoline dyes with D–A–π–A architecture for dye-sensitized solar cells

Zhiyuan Geng, Wei-Lu Ding, Dong-mei Wang, 2013 .

Mechanistic and kinetic study on the SN2 and E2 reactions of Cl− with CH3OBr

Jianglong Liu, Yongcheng Wang, Zhiyuan Geng, 2013 .

Design and characteration of planar star-shaped oligomer electron donors for organic solar cells: a DFT study

Zhiyuan Geng, Dongmei Wang, Z. Geng, 2015 .

Activation of C2H6 by Gas-Phase Ta+: Potential Energy Surfaces, Spin−Orbit Coupling, Spin-Inversion Probabilities, and Reaction Mechanisms

Yongcheng Wang, Yu-Bing Si, Lingling Lv, 2009 .

Rational molecular engineering of cyclopentadithiophene-bridged D-A-π-A sensitizers combining high photovoltaic efficiency with rapid dye adsorption

H. Tian, Weihong Zhu, Jingchuan Liu, 2015, Scientific Reports.

Cosensitization of D-A-π-A quinoxaline organic dye: efficiently filling the absorption valley with high photovoltaic efficiency.

H. Tian, Weihong Zhu, Yongzhen Wu, 2015, ACS applied materials & interfaces.

A Density Functional Theory Study of Aluminum Carbenoid (CH3)2AlCH2X (X = Cl, Br, I) Promoted Cyclopropanation Reactions Compared to IMCH2I (M = Li, Sm, Zn) Carbenoids

Z. Li, Cunyuan Zhao, Zhuofeng Ke, 2006 .

Molecular Engineering of Indoline-Based D–A−π–A Organic Sensitizers toward High Efficiency Performance from First-Principles Calculations

Zhiyuan Geng, Wei-Lu Ding, Yun Yan, 2013 .

Reaction pathways of the [2 + 2] cycloaddition between formaldehyde with ketene and isocyanic acid: A theoretical investigation

Zhiyuan Geng, XING HUI Zhang, Z. Geng, 2010 .

Reaction mechanisms for C–N bond coupling from IrAg+, CH4 and NH3: A density functional theory study

Yongcheng Wang, Xiufang Hou, Z. Geng, 2012 .

Effect of a long alkyl group on cyclopentadithiophene as a conjugated bridge for D-A-π-A organic sensitizers: IPCE, electron diffusion length, and charge recombination.

H. Tian, Weihong Zhu, Yongzhen Wu, 2014, ACS applied materials & interfaces.

Theoretical studies on the mechanism of oxazole with CO2 catalyzed by gold(I) complexes

Yongcheng Wang, Zhiyuan Geng, Dongmei Wang, 2012 .