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Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS3 from first‐principles calculations

Journal of computational chemistry, 2020-05, Vol.41 (14), p.1337-1344

2020

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Colossal Spin Splitting in the Monolayer of the Collinear Antiferromagnet MnF2

The journal of physical chemistry letters, 2021-03, Vol.12 (9), p.2363-2369

2021

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Topological analysis of chemical bonding in the layered FePSe3 upon pressure‐induced phase transitions

Journal of computational chemistry, 2020-12, Vol.41 (31), p.2610-2623

2020

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First-principles calculations of iodine-related point defects in CsPbI3

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (15), p.7841-7846

2019

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Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS 3 from first-principles calculations

Journal of computational chemistry, 2020-05, Vol.41 (14), p.1337-1344

2020

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Antiferromagnetism-Induced Spin Splitting in Systems Described by Magnetic Layer Groups

Journal of physical chemistry. C, 2021-07, Vol.125 (29), p.16147-16154

2021

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Line group approach for quantum chemical study of intrinsic helical twist of ultrathin tellurium nanorods

CrystEngComm, 2024-06, Vol.26 (25), p.341-3423

2024

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First-principles calculations on the four phases of BaTiO3

Journal of computational chemistry, 2012-04, Vol.33 (11), p.1123-1130

2012

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Expanded hexagonal nanohelicenes of zigzag morphology under elastic strain: A quantum chemical study

Carbon (New York), 2019-11, Vol.152, p.755-765

2019

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Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density

Journal of computational chemistry, 2021-02, Vol.42 (4), p.242-247

2021

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Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study

Nanomaterials (Basel, Switzerland), 2023-01, Vol.13 (3), p.415

2023

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Colossal Spin Splitting in the Monolayer of the Collinear Antiferromagnet MnF 2

The journal of physical chemistry letters, 2021-03, Vol.12 (9), p.2363-2369

2021

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Spin Splitting in Systems Described by Magnetic Rod Groups

Journal of physical chemistry. C, 2022-03, Vol.126 (11), p.5362-5367

2022

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Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study

Solid state ionics, 2014-01, Vol.254, p.11-16

2014

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Unusual Effects of the Metal Center Coordination Mode on the Photophysical Behavior of the Rhenium(I) and Rhenium(I)–Iridium(III) Complexes

Inorganic chemistry, 2023-11, Vol.62 (45), p.18625-18640

2023

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First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S 2 -Based Nanotubes

Journal of computational chemistry, 2020-03, Vol.41 (8), p.759-768

2020

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Spin splitting in monoperiodic systems described by magnetic line groups

Journal of physics. Condensed matter, 2022-06, Vol.34 (31), p.315803

2022

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Infrared and Raman active vibrational modes in MoS2‐based nanotubes: Symmetry analysis and first‐principles calculations

Journal of computational chemistry, 2018-10, Vol.39 (26), p.2163-2172

2018

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Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations

European journal of inorganic chemistry, 2021-01, Vol.2021 (2), p.126-138

2021

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First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2‐Based Nanotubes

Journal of computational chemistry, 2020-03, Vol.41 (8), p.759-768

2020

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A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

Journal of physical chemistry. C, 2013-07, Vol.117 (27), p.13776-13784

2013

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Current State of Computational Modeling of Nanohelicenes

Nanomaterials (Basel, Switzerland), 2023-08, Vol.13 (16), p.2295

2023

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First-principles calculations of iodine-related point defects in CsPbI 3

Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (15), p.7841-7846

2019

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Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

Journal of computational chemistry, 2017-11, Vol.38 (30), p.2581-2593

2017

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Ab Initio Calculations on the Electronic Structure and Photocatalytic Properties of Two‐Dimensional WS2 (0001) Nanolayers of Varying Thickness

Physica status solidi. PSS-RRL. Rapid research letters, 2019-01, Vol.13 (1), p.n/a

2019

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Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS3 from first‐principles calculations

Colossal Spin Splitting in the Monolayer of the Collinear Antiferromagnet MnF2

Topological analysis of chemical bonding in the layered FePSe3 upon pressure‐induced phase transitions

First-principles calculations of iodine-related point defects in CsPbI3

Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS 3 from first-principles calculations

Antiferromagnetism-Induced Spin Splitting in Systems Described by Magnetic Layer Groups

Line group approach for quantum chemical study of intrinsic helical twist of ultrathin tellurium nanorods

First-principles calculations on the four phases of BaTiO3

Expanded hexagonal nanohelicenes of zigzag morphology under elastic strain: A quantum chemical study

Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density

Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study

Colossal Spin Splitting in the Monolayer of the Collinear Antiferromagnet MnF 2

Spin Splitting in Systems Described by Magnetic Rod Groups

Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study

Unusual Effects of the Metal Center Coordination Mode on the Photophysical Behavior of the Rhenium(I) and Rhenium(I)–Iridium(III) Complexes

First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S 2 -Based Nanotubes

Spin splitting in monoperiodic systems described by magnetic line groups

Infrared and Raman active vibrational modes in MoS2‐based nanotubes: Symmetry analysis and first‐principles calculations

Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2‐Based Nanotubes

A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

Current State of Computational Modeling of Nanohelicenes

First-principles calculations of iodine-related point defects in CsPbI 3

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

Ab Initio Calculations on the Electronic Structure and Photocatalytic Properties of Two‐Dimensional WS2 (0001) Nanolayers of Varying Thickness

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