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Effect of confinement on the structure, stability and aromaticity of Be32

Chemical physics letters, 2023-04, Vol.816, p.140390, Article 140390

2023

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Reversible hydrogen storage on alkali metal (Li and Na) decorated C20 fullerene: A density functional study

International journal of hydrogen energy, 2021-11, Vol.46 (80), p.40251-40261

2021

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Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs.F-(aq)

Chemical physics letters, 2019, Vol.737, Article 100037

2019

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The effect of charge on the dihydrogen storage capacity of Sc2–C6H6

International journal of hydrogen energy, 2021-01, Vol.46 (1), p.955-966

2021

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Quasi-chemical theory for anion hydration and specific ion effects: Cl - (aq) vs. F - (aq)

Chemical physics letters, 2019-10, Vol.737 (C), p.100037, Article 100037

2019

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A DFT investigation of Osmium decorated single walled carbon nanotubes for hydrogen storage

International journal of hydrogen energy, 2024-02, Vol.54, p.1507-1520

2024

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Reversible hydrogen storage in Li-functionalized [1,1,1,1]paracyclophane: A computational insight

International journal of hydrogen energy, 2024-01, Vol.53, p.308-317

2024

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Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study

International journal of hydrogen energy, 2022-08, Vol.47 (69), p.29881-29895

2022

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Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n = 6–10): A dispersion corrected density functional study

Computational and theoretical chemistry, 2022-11, Vol.1217, p.113899, Article 113899

2022

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Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

International journal of hydrogen energy, 2019-03, Vol.44 (12), p.6019-6030

2019

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BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage

Chemical physics, 2024-10, Vol.586, p.112404, Article 112404

2024

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Hydrogen storage in C6O6M6 (M = Li, Na): A DFT study

International journal of hydrogen energy, 2023-09, Vol.48 (80), p.31280-31293

2023

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Sc/Y/Ti functionalized N-substituted defective C24 as promising materials for hydrogen storage

International journal of hydrogen energy, 2024-10, Vol.87, p.1098-1109

2024

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Elucidation of the influence of tautomerization on the physicochemical stability of photoactive anticancer drug Vemurafenib in Solutions: Computational insights

Computational and theoretical chemistry, 2024-09, Vol.1239, p.114754, Article 114754

2024

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Reversible hydrogen storage in Ti decorated small boron clusters: Insights from molecular dynamics simulations

The Journal of physics and chemistry of solids, 2023-10, Vol.181, p.111496, Article 111496

2023

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Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage

Journal of energy storage, 2023-07, Vol.63, p.106951, Article 106951

2023

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Study of dual osmium and boron co-doped SWCNTs for reversible hydrogen storage

Diamond and related materials, 2024-10, Vol.148, p.111470, Article 111470

2024

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Applications of Shoda's reagent (DMC) and analogues for activation of the anomeric centre of unprotected carbohydrates

Carbohydrate research, 2021-01, Vol.499, p.108197-108197, Article 108197

Fairbanks, Antony J.

2021

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A two level approach to predict minimum energy structures of higher hydrated clusters of oxalic acid

Computational and theoretical chemistry, 2020-03, Vol.1174, p.112713, Article 112713

2020

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Structure, stability, and nature of bonding between high energy water clusters confined inside cucurbituril: A computational study

Computational and theoretical chemistry, 2019-01, Vol.1148, p.44-54

2019

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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (16), p.4153-4166

2018

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Reversible hydrogen storage capacity of Li and Sc doped novel C8N8 cage: Insights from density functional theory

International journal of energy research, 2022-12, Vol.46 (15), p.22585-22600

2022

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Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study

Theoretical chemistry accounts, 2023-12, Vol.142 (12), Article 122

2023

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A reliable algorithm for a class of singular nonlinear two-point boundary value problems arising in physiology

International journal of modeling, simulation and scientific computing, 2023-10, Vol.14 (5)

2023

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Strategies for enhancing hydrogen storage capacity of carbon-based sandwich material by boron doping: Exploring the optimal doping ratio

Journal of energy storage, 2024-09, Vol.97, p.112915, Article 112915

2024

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Effect of confinement on the structure, stability and aromaticity of Be32

Reversible hydrogen storage on alkali metal (Li and Na) decorated C20 fullerene: A density functional study

Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs.F-(aq)

The effect of charge on the dihydrogen storage capacity of Sc2–C6H6

Quasi-chemical theory for anion hydration and specific ion effects: Cl - (aq) vs. F - (aq)

A DFT investigation of Osmium decorated single walled carbon nanotubes for hydrogen storage

Reversible hydrogen storage in Li-functionalized [1,1,1,1]paracyclophane: A computational insight

Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study

Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n = 6–10): A dispersion corrected density functional study

Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage

Hydrogen storage in C6O6M6 (M = Li, Na): A DFT study

Sc/Y/Ti functionalized N-substituted defective C24 as promising materials for hydrogen storage

Elucidation of the influence of tautomerization on the physicochemical stability of photoactive anticancer drug Vemurafenib in Solutions: Computational insights

Reversible hydrogen storage in Ti decorated small boron clusters: Insights from molecular dynamics simulations

Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage

Study of dual osmium and boron co-doped SWCNTs for reversible hydrogen storage

Applications of Shoda's reagent (DMC) and analogues for activation of the anomeric centre of unprotected carbohydrates

A two level approach to predict minimum energy structures of higher hydrated clusters of oxalic acid

Structure, stability, and nature of bonding between high energy water clusters confined inside cucurbituril: A computational study

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

Reversible hydrogen storage capacity of Li and Sc doped novel C8N8 cage: Insights from density functional theory

Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study

A reliable algorithm for a class of singular nonlinear two-point boundary value problems arising in physiology

Strategies for enhancing hydrogen storage capacity of carbon-based sandwich material by boron doping: Exploring the optimal doping ratio

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