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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations

Structural chemistry, 2024, Vol.35 (4), p.1059-1073

2024

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Negative thermal quenching of photoluminescence in a copper-organic framework emitter

Chemical communications (Cambridge, England), 2020-10, Vol.56 (8), p.1257-126

2020

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Another look at the structure of the (H2O)n•־ system: water anion vs. hydrated electron

Structural chemistry, 2021-04, Vol.32 (2), p.655-665

2021

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Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV‑2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism

Journal of chemical information and modeling, 2023-06, Vol.63 (11), p.3404-3422

2023

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4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (4), p.3115-3124

2017

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4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05964c

2017-01

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4d and 5d bimetal doped tubular silicon clusters Si 12 M 2 with M = Nb, Ta, Mo and W: a bimetallic configuration model

Physical chemistry chemical physics : PCCP, 2017-01, Vol.19 (4), p.3115-3124

2017

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Negative thermal quenching of photoluminescence in a copper–organic framework emitter

Chemical communications (Cambridge, England), 2020-09, Vol.56 (80)

2020

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Excited-state intramolecular proton transfer and rotamerism of 2-(2′-hydroxyphenyl) benzimidazole

Chemical physics letters, 1992-10, Vol.198 (5), p.443-448

1992

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Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1-7) and Their Anions

Chemphyschem, 2011-11, Vol.12 (16), p.2948-2958

2011

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Synthesis of a Novel Octaamino Tetraphenol Macrocyclic Ligand and Structure of a Tetranuclear Nickel(II) Complex

Inorganic chemistry, 1994-04, Vol.33 (8), p.1581-1582

1994

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Electronic Structures and Thermochemical Properties of the Small Silicon‐Doped Boron Clusters B n Si ( n =1–7) and Their Anions

Chemphyschem, 2011-11, Vol.12 (16), p.2948-2958

2011

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Thermodynamic properties of germanium/carbon microclusters

The Journal of chemical physics, 2005-12, Vol.123 (23), p.234309-234309-8

2005

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Steric effects of alkyl groups: A 'cone angle' approach

Journal of physical organic chemistry, 1991-10, Vol.4 (10), p.611-617

1991

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Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions

Chemphyschem, 2011-11, Vol.12 (16), p.2948-2958

2011

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First-Principles Modeling of Non-covalent Interactions in Molecular Systems and Extended Materials

Practical Aspects of Computational Chemistry V, 2021, p.71-124

2021

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Slater-Type Orbitals

Basis Sets in Computational Chemistry, 2021, p.17-40

2021

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Ground and excited states of benzil: A theoretical study

Journal of molecular structure. Theochem, 1993-11, Vol.288 (1), p.55-61

1993

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Structural Evolution, Vibrational Signatures and Energetics of Niobium Clusters from Nb2 to Nb20

Clusters, 2017, Vol.23, p.87-135

2017

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Low-frequency vibrations in S1 states of tetrahydroquinoline and N-deuterotetrahydroquinoline in supersonic jet

Chemical physics, 1996-01, Vol.202 (2-3), p.387-396

1996

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Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics

Handbook of Computational Chemistry, p.2041-2063

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Conformational and electronic properties of several novel heterocyclic cardiotonics: A theoretical approach

Journal of molecular structure. Theochem, 1993-11, Vol.288 (1), p.41-53

1993

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Synthesis of a novel octaamino tetraphenol macrocyclic ligan and structure of a tretranuclear nickel(II) complex

Inorganic chemistry, 1994, Vol.33 (8), p.1581-1582

1994

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Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions

Practical Aspects of Computational Chemistry II, 2012, p.435-470

2012

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Relativistic Symmetries in the Electronic Structure and Properties of Molecules

Relativistic Methods for Chemists, 2010, Vol.10, p.373-405

2010

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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations

Negative thermal quenching of photoluminescence in a copper-organic framework emitter

Another look at the structure of the (H2O)n•־ system: water anion vs. hydrated electron

Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV‑2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism

4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model

4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05964c

4d and 5d bimetal doped tubular silicon clusters Si 12 M 2 with M = Nb, Ta, Mo and W: a bimetallic configuration model

Negative thermal quenching of photoluminescence in a copper–organic framework emitter

Excited-state intramolecular proton transfer and rotamerism of 2-(2′-hydroxyphenyl) benzimidazole

Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1-7) and Their Anions

Synthesis of a Novel Octaamino Tetraphenol Macrocyclic Ligand and Structure of a Tetranuclear Nickel(II) Complex

Electronic Structures and Thermochemical Properties of the Small Silicon‐Doped Boron Clusters B n Si ( n =1–7) and Their Anions

Thermodynamic properties of germanium/carbon microclusters

Steric effects of alkyl groups: A 'cone angle' approach

Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions

First-Principles Modeling of Non-covalent Interactions in Molecular Systems and Extended Materials

Slater-Type Orbitals

Ground and excited states of benzil: A theoretical study

Structural Evolution, Vibrational Signatures and Energetics of Niobium Clusters from Nb2 to Nb20

Low-frequency vibrations in S1 states of tetrahydroquinoline and N-deuterotetrahydroquinoline in supersonic jet

Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics

Conformational and electronic properties of several novel heterocyclic cardiotonics: A theoretical approach

Synthesis of a novel octaamino tetraphenol macrocyclic ligan and structure of a tretranuclear nickel(II) complex

Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions

Relativistic Symmetries in the Electronic Structure and Properties of Molecules

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