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

Journal of physical chemistry. C, 2013-08, Vol.117 (34), p.17382-17398

2013

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

Journal of molecular modeling, 2020-04, Vol.26 (5), p.91-91, Article 91

2020

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

Structural chemistry, 2018-08, Vol.29 (4), p.1129-1137

2018

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

Canadian journal of chemistry, 2016-09, Vol.94 (9), p.794-801

2016

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

Dyes and pigments, 2013-07, Vol.98 (1), p.125-135

2013

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

Journal of computational chemistry, 2012-03, Vol.33 (6), p.595-606

2012

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

International journal of hydrogen energy, 2017-06, Vol.42 (25), p.16157-16169

2017

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

Computational and theoretical chemistry, 2019-11, Vol.1168, p.112623, Article 112623

2019

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

Computational and theoretical chemistry, 2018-09, Vol.1139, p.55-62

2018

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

Computational and theoretical chemistry, 2018-10, Vol.1142, p.15-20

2018

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

International journal of quantum chemistry, 2011-08, Vol.111 (9), p.2021-2030

2011

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

Computational and theoretical chemistry, 2017-10, Vol.1117, p.12-19

2017

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

Materials chemistry and physics, 2016-09, Vol.181, p.284-294

2016

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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

Dyes and pigments, 2014-06, Vol.105, p.192-201

2014

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

Computational and theoretical chemistry, 2018-04, Vol.1129, p.48-56

2018

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

Materials chemistry and physics, 2015-07, Vol.162, p.700-710

2015

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Study of mechanism of cyclohexane dehydrogenation by gas-phase Ti2+ cationic dimer in mixed PESs

Computational and theoretical chemistry, 2016-08, Vol.1090, p.203-213

2016

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

Computational and theoretical chemistry, 2013-07, Vol.1015, p.52-63

2013

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

Journal of molecular modeling, 2015-06, Vol.21 (6), p.152-152, Article 152

2015

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

Journal of molecular modeling, 2014-09, Vol.20 (9), p.2409-2409, Article 2409

2014

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DFT Studies on Ethane Activation by Gas-Phase PtX+ (X = F, Cl and Br)

Asian journal of chemistry, 2015-09, Vol.27 (9), p.3431-3439

2015

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

Journal of chemical sciences (Bangalore, India), 2015-03, Vol.127 (3), p.547-556

2015

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Some Exercises Reflecting Green Chemistry Concepts

Journal of chemical education, 2004-05, Vol.81 (5), p.691

2004

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

Organometallics, 2009-11, Vol.28 (21), p.6160-6170

2009

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

International journal of quantum chemistry, 2011-10, Vol.111 (12), p.3048-3056

2011

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Study of mechanism of cyclohexane dehydrogenation by gas-phase Ti2+ cationic dimer in mixed PESs

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

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

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

DFT Studies on Ethane Activation by Gas-Phase PtX+ (X = F, Cl and Br)

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

Some Exercises Reflecting Green Chemistry Concepts

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

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

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