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Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

The Journal of chemical physics, 2016-06, Vol.144 (23), p.234105-234105

2016

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Rare Earth Doped Ceria: The Complex Connection Between Structure and Properties

Frontiers in chemistry, 2018-10, Vol.6, p.526-526

2018

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Advances in Quantum Systems in Chemistry, Physics, and Biology: Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018)

1st ed. 2020., 2020

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Subsystem real-time time dependent density functional theory

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154116-154116

2015

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Journal of physics. Condensed matter, 2009-09, Vol.21 (39), p.395502-395502 (19)

2009

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Investigation of ferroelectric Ba1−xCaxZryTi1−yO3 single crystal by in situ temperature-dependent x-ray diffraction and first-principles calculations

Journal of applied physics, 2023-10, Vol.134 (14)

2023

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GIPAW Pseudopotentials of d Elements for Solid-State NMR

Materials, 2022-05, Vol.15 (9), p.3347

2022

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NCImilano: an electron-density-based code for the study of noncovalent interactions

Journal of applied crystallography, 2013-10, Vol.46 (5), p.1513-1517

2013

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Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3

Applied sciences, 2021-01, Vol.11 (2), p.616

2021

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Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

Journal of applied physics, 2017-01, Vol.121 (2)

2017

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Quantum mechanical calculation of Rydberg-Rydberg autoionization rates

Journal of physics. B, Atomic, molecular, and optical physics, 2016-10, Vol.49 (20), p.204004

2016

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Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

Computer physics communications, 2013-08, Vol.184 (8), p.1827-1833

2013

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Structural and dielectric properties of crystalline and amorphous ZrO2

Thin solid films, 2005-08, Vol.486 (1-2), p.125-128

2005

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Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension

Nanomaterials (Basel, Switzerland), 2020-04, Vol.10 (5), p.867-1-867-28

2020

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Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

Materials, 2018-10, Vol.11 (10), p.2030

2018

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DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

Physical review. B, 2017-02, Vol.95 (5), p.054412, Article 054412

2017

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Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis

Nanomaterials (Basel, Switzerland), 2022-09, Vol.12 (19), p.3385

2022

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π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene

IUCrJ, 2018-05, Vol.5 (3), p.335-347

2018

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Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals

Physical review. B, Condensed matter and materials physics, 2006-07, Vol.74 (2), Article 024408

2006

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High-Pressure Computational Search of Trivalent Lanthanide Dinitrides

Journal of physical chemistry. C, 2021-01, Vol.125 (1), p.161-167

2021

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eQE 2.0: Subsystem DFT beyond GGA functionals

Computer physics communications, 2021-12, Vol.269, p.108122, Article 108122

2021

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Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays To Enhance Photocatalytic Hydrogen Production

ACS catalysis, 2016-02, Vol.6 (2), p.1345-1353

2016

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Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)

The Journal of physics and chemistry of solids, 2023-03, Vol.174, p.111196, Article 111196

2023

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First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)3NO Using Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (21), p.4524-4533

2021

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Electronic structure of defected polyethylene for Schottky emission

Materials chemistry and physics, 2021-04, Vol.263, p.124268, Article 124268

2021

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Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

Rare Earth Doped Ceria: The Complex Connection Between Structure and Properties

Advances in Quantum Systems in Chemistry, Physics, and Biology: Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018)

Subsystem real-time time dependent density functional theory

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Investigation of ferroelectric Ba1−xCaxZryTi1−yO3 single crystal by in situ temperature-dependent x-ray diffraction and first-principles calculations

GIPAW Pseudopotentials of d Elements for Solid-State NMR

NCImilano: an electron-density-based code for the study of noncovalent interactions

Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3

Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

Quantum mechanical calculation of Rydberg-Rydberg autoionization rates

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

Structural and dielectric properties of crystalline and amorphous ZrO2

Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension

Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis

π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene

Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals

High-Pressure Computational Search of Trivalent Lanthanide Dinitrides

eQE 2.0: Subsystem DFT beyond GGA functionals

Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays To Enhance Photocatalytic Hydrogen Production

Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)

First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)3NO Using Time-Dependent Density Functional Theory

Electronic structure of defected polyethylene for Schottky emission

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