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Self-trapped excitons in diamond: A Δ-SCF approach

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084707-084707

2022

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The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

The Journal of chemical physics, 2024-01, Vol.160 (3)

2024

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Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure

Materials, 2021-12, Vol.14 (23), p.7384

2021

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Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

The Journal of chemical physics, 2021-05, Vol.154 (17), p.174707-174707

2021

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Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

The Journal of chemical physics, 2020-07, Vol.153 (2), p.024119-024119

2020

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The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond

Materials, 2023-02, Vol.16 (5), p.1979

2023

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First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

The Journal of chemical physics, 2020-10, Vol.153 (13)

2020

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Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles

Materials, 2024-05, Vol.17 (10), p.2193

2024

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Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies

Materials, 2023-09, Vol.16 (18), p.6207

2023

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Pair vacancy defects in β-Ga2O3 crystal: Ab initio study

Optical materials. X, 2022-10, Vol.16, p.100200, Article 100200

2022

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Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide

Crystals (Basel), 2024-02, Vol.14 (2), p.161

2024

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Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

Symmetry (Basel), 2021-09, Vol.13 (9), p.1650

2021

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First-principles calculations on Fe-Pt nanoclusters of various morphologies

Scientific reports, 2017-09, Vol.7 (1), p.10579-10579, Article 10579

2017

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The Electronic Structures and Energies of the Lowest Excited States of the N s 0 , N s + , N s - and N s -H Defects in Diamond

Materials, 2023-02, Vol.16 (5)

2023

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The Electronic Structures and Energies of the Lowest Excited States of the N[sub.s][sup.0], N[sub.s][sup.+], N[sub.s][sup.−] and N[sub.s]-H Defects in Diamond

Materials, 2023-02, Vol.16 (5)

2023

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The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF3 (M = Mn, Fe, Co, Ni, Cu) perovskites

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.12950-12960

2022

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The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.12950-12960

2022

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The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF (M = Mn, Fe, Co, Ni, Cu) perovskites

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.1295-1296

2022

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The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systems

Physical chemistry chemical physics : PCCP, 2024-10, Vol.26 (40), p.25919-25924

2024

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The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response

Carbon (New York), 2020-04, Vol.159, p.443-450

2020

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Ab initio simulations on charged interstitial oxygen migration in corundum

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2018-11, Vol.435, p.74-78

2018

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Quantum mechanical simulation of various phases of KVF 3 perovskite

Journal of physics. Condensed matter, 2022-05, Vol.34 (28), p.285401

2022

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Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

Journal of computational chemistry, 2021-05, Vol.42 (12), p.806-817

2021

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Quantum mechanical simulation of various phases of KVF3 perovskite

Journal of physics. Condensed matter, 2022-07, Vol.34 (28)

2022

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Quantum mechanical simulation of various phases of KVF3perovskite

Journal of physics. Condensed matter, 2022-07, Vol.34 (28)

2022

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Self-trapped excitons in diamond: A Δ-SCF approach

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond

First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles

Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies

Pair vacancy defects in β-Ga2O3 crystal: Ab initio study

Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide

Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

First-principles calculations on Fe-Pt nanoclusters of various morphologies

The Electronic Structures and Energies of the Lowest Excited States of the N s 0 , N s + , N s - and N s -H Defects in Diamond

The Electronic Structures and Energies of the Lowest Excited States of the N[sub.s][sup.0], N[sub.s][sup.+], N[sub.s][sup.−] and N[sub.s]-H Defects in Diamond

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF3 (M = Mn, Fe, Co, Ni, Cu) perovskites

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF (M = Mn, Fe, Co, Ni, Cu) perovskites

The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systems

The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response

Ab initio simulations on charged interstitial oxygen migration in corundum

Quantum mechanical simulation of various phases of KVF 3 perovskite

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

Quantum mechanical simulation of various phases of KVF3 perovskite

Quantum mechanical simulation of various phases of KVF3perovskite

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