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A comparison of the chemical bonding and reactivity of Si8H8O12 and Ge8H8O12: A theoretical study

The Journal of chemical physics, 2021-04, Vol.154 (16), p.164305-164305

2021

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Theoretical investigation on the ground state properties of the hexaamminecobalt(iii) and nitro-nitrito linkage isomerism in pentaamminecobalt(iii) in vacuo

RSC advances, 2018-01, Vol.8 (6), p.3328-3342

2018

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Bond dissociation energies of ethyl valerate and tripropionin

Journal of molecular modeling, 2023-08, Vol.29 (8), p.261-261, Article 261

2023

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Valence bonds in planar and quasi-planar boron disks

Physical chemistry chemical physics : PCCP, 2019-01, Vol.21 (2), p.729-735

2019

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Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion…H–O, cation…O and cation…π interactions in TXA0…Y+ and TXA0…Z− complexes (Y = Li, Na, K; Z = F, Cl, Br)

Structural chemistry, 2023, Vol.34 (1), p.97-112

2023

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Jahn–Teller Distortion in Polyoligomeric Silsesquioxane (POSS) Cations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (18), p.4237-4243

2015

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The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B112

Physical chemistry chemical physics : PCCP, 2011-04, Vol.13 (16), p.7524-7533

2011

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The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?

Chemphyschem, 2013-02, Vol.14 (2), p.346-363

2013

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Ring currents in boron and carbon buckyballs, B80 and C60

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (46), p.2855-2862

2011

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Pseudo-Jahn–Teller origin of icosahedral instability in boron buckyball, B80

Chemical physics letters, 2012-08, Vol.543, p.111-116

2012

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Jahn―Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

Physical chemistry chemical physics : PCCP, 2013-02, Vol.15 (8), p.2829-2835

2013

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Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (12), p.2295-2305

2024

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Quantum chemistry study of symmetric methyne substitution patterns in the boron buckyball

Chemical physics letters, 2009-11, Vol.483 (1), p.101-106

2009

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Theoretical Study on the Regioselectivity of Leapfrog B 18 and B 30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (12), p.2295-2305

2024

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Temporally Resolved Electrochemical Interrogation for Stochastic Collision Dynamics of Electrogenerated Single Polybromide Droplets

Analytical chemistry (Washington), 2021-06, Vol.93 (23), p.8336-8344

2021

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Viologen–Bromide Dual-Redox Ionic Solid Complexes: Understanding Their Electrochemical Formation and Proton-Accompanied Redox Chemistry

ACS applied materials & interfaces, 2019-11, Vol.11 (46), p.43659-43670

2019

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Unraveling V(V)-V(IV)-V(III)-V(II) Redox Electrochemistry in Highly Concentrated Mixed Acidic Media for a Vanadium Redox Flow Battery: Origin of the Parasitic Hydrogen Evolution Reaction

ACS applied materials & interfaces, 2019-11, Vol.11 (45), p.42066-42077

2019

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Synthesis, theoretical calculations and laser flash photolysis studies of selected amphiphilic porphyrin derivatives used as biofilm photodegradative materials

New journal of chemistry, 2021-10, Vol.45 (37), p.1732-17331

2021

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Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te)

Molecular physics, 2022-04, Vol.120 (7)

2022

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Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 M pro : an in silico approach towards drug repurposing

Journal of biomolecular structure & dynamics, 2023-06, Vol.41 (9), p.3900-3913

2023

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Electronic Structure and Photoluminescence Properties of Eu(η9‑C9H9)2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (1), p.152-164

2020

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Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance

Journal of biomolecular structure & dynamics, 2023-08, p.1-20

2023

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Structure, stability and bonding of the leapfrog B 24 0 ,±1,±2

Journal of computational chemistry, 2021-01, Vol.42 (2), p.72-80

2021

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Structure, stability and bonding of the leapfrog B240,±1,±2

Journal of computational chemistry, 2021-01, Vol.42 (2), p.72-80

2021

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Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 Mpro: an in silico approach towards drug repurposing

Journal of biomolecular structure & dynamics, 2023-06, Vol.41 (9), p.3900-3913

2023

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A comparison of the chemical bonding and reactivity of Si8H8O12 and Ge8H8O12: A theoretical study

Theoretical investigation on the ground state properties of the hexaamminecobalt(iii) and nitro-nitrito linkage isomerism in pentaamminecobalt(iii) in vacuo

Bond dissociation energies of ethyl valerate and tripropionin

Valence bonds in planar and quasi-planar boron disks

Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion…H–O, cation…O and cation…π interactions in TXA0…Y+ and TXA0…Z− complexes (Y = Li, Na, K; Z = F, Cl, Br)

Jahn–Teller Distortion in Polyoligomeric Silsesquioxane (POSS) Cations

The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B112

The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?

Ring currents in boron and carbon buckyballs, B80 and C60

Pseudo-Jahn–Teller origin of icosahedral instability in boron buckyball, B80

Jahn―Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

Quantum chemistry study of symmetric methyne substitution patterns in the boron buckyball

Theoretical Study on the Regioselectivity of Leapfrog B 18 and B 30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

Temporally Resolved Electrochemical Interrogation for Stochastic Collision Dynamics of Electrogenerated Single Polybromide Droplets

Viologen–Bromide Dual-Redox Ionic Solid Complexes: Understanding Their Electrochemical Formation and Proton-Accompanied Redox Chemistry

Unraveling V(V)-V(IV)-V(III)-V(II) Redox Electrochemistry in Highly Concentrated Mixed Acidic Media for a Vanadium Redox Flow Battery: Origin of the Parasitic Hydrogen Evolution Reaction

Synthesis, theoretical calculations and laser flash photolysis studies of selected amphiphilic porphyrin derivatives used as biofilm photodegradative materials

Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te)

Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 M pro : an in silico approach towards drug repurposing

Electronic Structure and Photoluminescence Properties of Eu(η9‑C9H9)2

Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance

Structure, stability and bonding of the leapfrog B 24 0 ,±1,±2

Structure, stability and bonding of the leapfrog B240,±1,±2

Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 Mpro: an in silico approach towards drug repurposing

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