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Stabilizing Polar Domains in MAPbBr3 via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

The journal of physical chemistry letters, 2023-06, Vol.14 (24), p.5497-5504

2023

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Heteroleptic Cu() bis-diimine complexes as sensitizers in dye-sensitized solar cells (DSSCs): on some factors affecting intramolecular charge transfer

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (28), p.17217-17232

2022

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Room temperature ferromagnetism in carbon doped MoO3 for spintronic applications: A DFT study

Journal of magnetism and magnetic materials, 2020-05, Vol.502, p.166503, Article 166503

2020

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First principles study on hydrogen storage in yttrium doped graphyne: Role of acetylene linkage in enhancing hydrogen storage

International journal of hydrogen energy, 2019-06, Vol.44 (31), p.16735-16744

2019

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Composition Related Tunability of “Green” Core/Shell Quantum Dots for Photovoltaic Applications from First Principles

Journal of physical chemistry. C, 2021-12, Vol.125 (49), p.27046-27057

2021

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Green CsSnX3 (X = Cl, Br, I)-Derived Quantum Dots for Photovoltaic Applications: First-Principles Investigations

Journal of physical chemistry. C, 2021-02, Vol.125 (4), p.2592-2606

2021

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Stabilizing Polar Domains in MAPbBr 3 via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

The journal of physical chemistry letters, 2023-06, Vol.14 (24), p.5497-5504

2023

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Magnetic Moment Controlling Desorption Temperature in Hydrogen Storage: A Case of Zirconium-Doped Graphene as a High Capacity Hydrogen Storage Medium

Journal of physical chemistry. C, 2017-08, Vol.121 (31), p.16721-16730

2017

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Room temperature d (0) ferromagnetism in hole doped Y2O3: widening the choice of host to tailor DMS

Journal of physics. Condensed matter, 2016-08, Vol.28 (33), p.336001-336001

2016

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Trapping of Li(+) Ions by [ThFn](4-n) Clusters Leading to Oscillating Maxwell-Stefan Diffusivity in the Molten Salt LiF-ThF4

The journal of physical chemistry. B, 2016-08, Vol.120 (32), p.7926-7936

2016

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Quantum dots as an electron or hole acceptor: on some factors affecting charge transfer in dye-quantum dot composites

Physical chemistry chemical physics : PCCP, 2018-10, Vol.20 (42), p.27036-27048

2018

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Pressure induced topochemical polymerization of solid acrylamide facilitated by anisotropic response of the hydrogen bond network

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (15), p.9448-9456

2021

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Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach

Journal of molecular modeling, 2013-08, Vol.19 (8), p.3175-3186

2013

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Density functional investigation and some optical experiments on dye-sensitized quantum dots

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (43), p.28683-28696

2015

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Electron states in semiconductor quantum dots

The Journal of chemical physics, 2014-11, Vol.141 (20), p.204702-204702

2014

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First-principles DFT study of cyclic and acyclic nucleoside phosphonates

Structural chemistry, 2014-12, Vol.25 (6), p.1725-1732

2014

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Mobility of a single alkali metal atom on fullerene C60: first principles molecular dynamical study

The Journal of chemical physics, 2010-10, Vol.133 (13), p.134701-134701

2010

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Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach

Journal of molecular modeling, 2012-08, Vol.18 (8), p.3969-3980

2012

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How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

Molecular physics, 2013-10, Vol.111 (20), p.3067-3076

2013

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Ab initio molecular-dynamics simulation of K+ solvation in water

The Journal of chemical physics, 1999-07, Vol.111 (4), p.1587-1591

1999

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Structure of the B2 phase in the Ti–25Al–25Zr alloy: a density functional study

Journal of physics. Condensed matter, 2010-09, Vol.22 (34), p.345502-345502

2010

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Cooperative Octahedral Tilt Modes Drive Coexisting Displacive and Order–Disorder Pressure-Induced Phase Transitions in MAPbBr3

Journal of physical chemistry. C, 2024-05, Vol.128 (20), p.8531-8539

2024

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Cooperative Octahedral Tilt Modes Drive Coexisting Displacive and Order–Disorder Pressure-Induced Phase Transitions in MAPbBr 3

Journal of physical chemistry. C, 2024-05, Vol.128 (20), p.8531-8539

2024

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Deciphering the Nature of Temperature-Induced Phases of MAPbBr3 by Ab Initio Molecular Dynamics

Chemistry of materials, 2022-12, Vol.34 (23), p.10459-10469

2022

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Deciphering the Nature of Temperature-Induced Phases of MAPbBr 3 by Ab Initio Molecular Dynamics

Chemistry of materials, 2022-12, Vol.34 (23), p.10459-10469

2022

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Stabilizing Polar Domains in MAPbBr3 via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

Heteroleptic Cu() bis-diimine complexes as sensitizers in dye-sensitized solar cells (DSSCs): on some factors affecting intramolecular charge transfer

Room temperature ferromagnetism in carbon doped MoO3 for spintronic applications: A DFT study

First principles study on hydrogen storage in yttrium doped graphyne: Role of acetylene linkage in enhancing hydrogen storage

Composition Related Tunability of “Green” Core/Shell Quantum Dots for Photovoltaic Applications from First Principles

Green CsSnX3 (X = Cl, Br, I)-Derived Quantum Dots for Photovoltaic Applications: First-Principles Investigations

Stabilizing Polar Domains in MAPbBr 3 via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

Magnetic Moment Controlling Desorption Temperature in Hydrogen Storage: A Case of Zirconium-Doped Graphene as a High Capacity Hydrogen Storage Medium

Room temperature d (0) ferromagnetism in hole doped Y2O3: widening the choice of host to tailor DMS

Trapping of Li(+) Ions by [ThFn](4-n) Clusters Leading to Oscillating Maxwell-Stefan Diffusivity in the Molten Salt LiF-ThF4

Quantum dots as an electron or hole acceptor: on some factors affecting charge transfer in dye-quantum dot composites

Pressure induced topochemical polymerization of solid acrylamide facilitated by anisotropic response of the hydrogen bond network

Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach

Density functional investigation and some optical experiments on dye-sensitized quantum dots

Electron states in semiconductor quantum dots

First-principles DFT study of cyclic and acyclic nucleoside phosphonates

Mobility of a single alkali metal atom on fullerene C60: first principles molecular dynamical study

Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach

How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

Ab initio molecular-dynamics simulation of K+ solvation in water

Structure of the B2 phase in the Ti–25Al–25Zr alloy: a density functional study

Cooperative Octahedral Tilt Modes Drive Coexisting Displacive and Order–Disorder Pressure-Induced Phase Transitions in MAPbBr3

Cooperative Octahedral Tilt Modes Drive Coexisting Displacive and Order–Disorder Pressure-Induced Phase Transitions in MAPbBr 3

Deciphering the Nature of Temperature-Induced Phases of MAPbBr3 by Ab Initio Molecular Dynamics

Deciphering the Nature of Temperature-Induced Phases of MAPbBr 3 by Ab Initio Molecular Dynamics

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