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Computational screening of metal-substituted HKUST-1 catalysts for chemical fixation of carbon dioxide into epoxides

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (24), p.14825-14834

2019

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Achieving Accuracy and Economy for Calculating Vertical Detachment Energies of Molecular Anions: A Model Chemistry Composite Methods

Chemphyschem, 2024-03, Vol.25 (5), p.e202300642-n/a

2024

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A sixteen-valence-electron carbon-group 13 family with global penta-atomic planar tetracoordinate carbon: an ionic strategy

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (7), p.3975-3982

2020

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How stable can the pentanitrogen cation be in kinetics?

Chemical communications (Cambridge, England), 2021-05, Vol.57 (36), p.4432-4435

2021

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Arylpentazoles with surprisingly high kinetic stability

Chemical communications (Cambridge, England), 2021-05, Vol.57 (43), p.531-5313

2021

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Mono‐silicon isoelectronic replacement in CAl4: van't hoff/le bel carbon or not?

Journal of computational chemistry, 2020-01, Vol.41 (2), p.119-128

2020

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Planar pentacoordinate silicon and germanium atoms

Chemical communications (Cambridge, England), 2020-11, Vol.56 (89), p.13772-13775

2020

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Avoided spin coupling: an unexpected σ-σ diradical in global planar pentacoordinate carbon

Chemical communications (Cambridge, England), 2020-07, Vol.56 (53), p.7285-7288

2020

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New global minima of 6-vertex dicarboranes: classical but unexpected

Chemical communications (Cambridge, England), 2019-05, Vol.55 (45), p.6373-6376

2019

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CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (41), p.26266-26272

2018

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A kinetically persistent isomer found for pentazole: a global potential energy surface survey

Chemical communications (Cambridge, England), 2019-02, Vol.55 (18), p.2597-2600

2019

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Global potential energy surface survey of pentanitrogen cation

Molecular physics, 2024-07, Vol.122 (14)

2024

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New structural motif of 18 valence electron molecules with a planar tetracoordinate heavier group 14 center: Unique stabilization effect of a π‐type skeleton

International journal of quantum chemistry, 2017-11, Vol.117 (22), p.n/a

2017

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Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials

International journal of quantum chemistry, 2019-09, Vol.119 (18), p.n/a

2019

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Inverse sandwich complexes of B7M2−, B8M2, and B9M2+ (M = Zr, Hf): the nonclassical M–M bonds embedded in monocyclic boron rings

New journal of chemistry, 2020-11, Vol.44 (41), p.17705-17713

2020

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Predicting viable isomers of [X,C,N] and [H,X,C,N] (X = Sn, Pb)

RSC advances, 2019-12, Vol.9 (69), p.4772-478

2019

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Silavinylidene Stabilized by an N-Heterocyclic Carbene: A Theoretically Predicted Stable Molecule

Chemistry : a European journal, 2014-07, Vol.20 (30), p.9216-9220

2014

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High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction: a density functional theory study

RSC advances, 2015-01, Vol.5 (43), p.34070-34077

2015

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Free and Complexed Fluoropentazoles: Anomalous Ring Charge and Appreciable Kinetic Stability

The journal of physical chemistry letters, 2022-11, Vol.13 (45), p.10567-10574

2022

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Globally stabilized bent carbon–carbon triple bond by hydrogen-free inorganic–metallic scaffolding Al4F6

RSC advances, 2020-07, Vol.10 (42), p.25275-25280

2020

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Thickness-dependent structural and transport behaviors in the platinum–Nafion interface: a molecular dynamics investigation

RSC advances, 2014-01, Vol.4 (83), p.44214-44222

2014

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Mechanism for CO2 Fixation with Aziridines Synergistically Catalyzed by HKUST‑1 and TBAB: A DFT Study

Organometallics, 2020-02, Vol.39 (4), p.505-515

2020

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Building a New Platform for Significantly Improving Performance of Hartree–Fock and CCSD(T) Correlation Energy Based on Two-Point Complete Basis Set Extrapolation Schemes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (18), p.3742-3749

2024

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Ca-Ca interaction in inverse sandwich Ca-C8H8-Ca

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (1), p.345-350

2015

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Role of Hydrocarbon Radicals CHx (x=1, 2, 3) in Graphene Growth: A Theoretical Perspective

Chemphyschem, 2012-02, Vol.13 (3), p.774-779

2012

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Computational screening of metal-substituted HKUST-1 catalysts for chemical fixation of carbon dioxide into epoxides

Achieving Accuracy and Economy for Calculating Vertical Detachment Energies of Molecular Anions: A Model Chemistry Composite Methods

A sixteen-valence-electron carbon-group 13 family with global penta-atomic planar tetracoordinate carbon: an ionic strategy

How stable can the pentanitrogen cation be in kinetics?

Arylpentazoles with surprisingly high kinetic stability

Mono‐silicon isoelectronic replacement in CAl4: van't hoff/le bel carbon or not?

Planar pentacoordinate silicon and germanium atoms

Avoided spin coupling: an unexpected σ-σ diradical in global planar pentacoordinate carbon

New global minima of 6-vertex dicarboranes: classical but unexpected

CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

A kinetically persistent isomer found for pentazole: a global potential energy surface survey

Global potential energy surface survey of pentanitrogen cation

New structural motif of 18 valence electron molecules with a planar tetracoordinate heavier group 14 center: Unique stabilization effect of a π‐type skeleton

Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials

Inverse sandwich complexes of B7M2−, B8M2, and B9M2+ (M = Zr, Hf): the nonclassical M–M bonds embedded in monocyclic boron rings

Predicting viable isomers of [X,C,N] and [H,X,C,N] (X = Sn, Pb)

Silavinylidene Stabilized by an N-Heterocyclic Carbene: A Theoretically Predicted Stable Molecule

High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction: a density functional theory study

Free and Complexed Fluoropentazoles: Anomalous Ring Charge and Appreciable Kinetic Stability

Globally stabilized bent carbon–carbon triple bond by hydrogen-free inorganic–metallic scaffolding Al4F6

Thickness-dependent structural and transport behaviors in the platinum–Nafion interface: a molecular dynamics investigation

Mechanism for CO2 Fixation with Aziridines Synergistically Catalyzed by HKUST‑1 and TBAB: A DFT Study

Building a New Platform for Significantly Improving Performance of Hartree–Fock and CCSD(T) Correlation Energy Based on Two-Point Complete Basis Set Extrapolation Schemes

Ca-Ca interaction in inverse sandwich Ca-C8H8-Ca

Role of Hydrocarbon Radicals CHx (x=1, 2, 3) in Graphene Growth: A Theoretical Perspective

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