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Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe3 under Pressure

Physical review letters, 2016-07, Vol.117 (3)

2016

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Zero-Strain Na2FeSiO4 as Novel Cathode Material for Sodium-Ion Batteries

ACS applied materials & interfaces, 2016-07, Vol.8 (27), p.17233-17238

2016

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First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics

Acta materialia, 2019-05, Vol.170 (C), p.15-23

2019

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Ground state wave functions for single-band Hubbard models from the Gutzwiller conjugate gradient minimisation theory

Molecular physics, 2021-07, Vol.119 (13), p.e1797917

2021

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Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

New journal of physics, 2021-06, Vol.23 (6), p.63050

2021

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Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials

Journal of applied physics, 2017-08, Vol.122 (5)

2017

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Magnetism of new metastable cobalt-nitride compounds

Nanoscale, 2018-01, Vol.10 (27), p.13011-13021

2018

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Interplay between quantum confinement and surface effects in thickness selective stability of thin Ag and Eu films

Journal of physics. Condensed matter, 2017-05, Vol.29 (18), p.185504-185504

2017

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First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

Molecular physics, 2020-08, Vol.118 (16)

2020

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Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

Soft matter, 2018-11, Vol.14 (45), p.9185-9193

2018

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An efficient random-sampling method for calculating double occupancy of Gutzwiller wave function in single-band 1D and 2D lattices

Molecular physics, 2021-07, Vol.119 (13), p.e1812745

2021

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‘Crystal Genes’ in Metallic Liquids and Glasses

Scientific reports, 2016-03, Vol.6 (1), p.23734-23734, Article 23734

2016

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Tailoring Bandgap of Perovskite BaTiO₃ by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study

Nanomaterials (Basel, Switzerland), 2018-06, Vol.8 (7), p.455

2018

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Encapsulation of metal nanoparticles at the surface of a prototypical layered material

Nanoscale, 2021-01, Vol.13 (3), p.1485-156

2021

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Metal Nanostructure Formation on Graphene: Weak versus Strong Bonding

Advanced materials (Weinheim), 2011-05, Vol.23 (18), p.2082-2087

2011

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Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174501-174501

2018

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Phase Modulation of (1T‐2H)‐MoSe2/TiC‐C Shell/Core Arrays via Nitrogen Doping for Highly Efficient Hydrogen Evolution Reaction

Advanced materials (Weinheim), 2021-01, Vol.33 (4), p.e2006056-n/a

2021

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Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (17), p.9759-9766

2020

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Polyamorphism in K2Sb8Se13 for multi-level phase-change memory

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-05, Vol.8 (19), p.6364-6369

2020

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Gutzwiller hybrid quantum-classical computing approach for correlated materials

Physical review research, 2021-02, Vol.3 (1), Article 013184

2021

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Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Journal of physical chemistry. C, 2019-03, Vol.123 (11), p.6685-6692

2019

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Effects of sub- Tg annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study

Applied physics letters, 2014-02, Vol.104 (6)

2014

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Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

Journal of applied physics, 2018-08, Vol.124 (7)

2018

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Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations

Physical review research, 2021-01, Vol.3 (1), Article 013039

2021

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Oscillatory electrostatic potential on graphene induced by group IV element decoration

Scientific reports, 2017-10, Vol.7 (1), p.13152-9, Article 13152

2017

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Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe3 under Pressure

Zero-Strain Na2FeSiO4 as Novel Cathode Material for Sodium-Ion Batteries

First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics

Ground state wave functions for single-band Hubbard models from the Gutzwiller conjugate gradient minimisation theory

Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials

Magnetism of new metastable cobalt-nitride compounds

Interplay between quantum confinement and surface effects in thickness selective stability of thin Ag and Eu films

First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

An efficient random-sampling method for calculating double occupancy of Gutzwiller wave function in single-band 1D and 2D lattices

‘Crystal Genes’ in Metallic Liquids and Glasses

Tailoring Bandgap of Perovskite BaTiO₃ by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study

Encapsulation of metal nanoparticles at the surface of a prototypical layered material

Metal Nanostructure Formation on Graphene: Weak versus Strong Bonding

Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

Phase Modulation of (1T‐2H)‐MoSe2/TiC‐C Shell/Core Arrays via Nitrogen Doping for Highly Efficient Hydrogen Evolution Reaction

Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

Polyamorphism in K2Sb8Se13 for multi-level phase-change memory

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Effects of sub- Tg annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study

Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations

Oscillatory electrostatic potential on graphene induced by group IV element decoration

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