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Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

The Journal of chemical physics, 2024-05, Vol.160 (18)

2024

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Excellent room temperature deformability in high strain rate regimes of magnesium alloy

Scientific reports, 2018-01, Vol.8 (1), p.656-9, Article 656

2018

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A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter

Nature communications, 2019-08, Vol.10 (1), p.3451-10, Article 3451

2019

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Effect of reactive elements in MCrAlX bond coat for durability improvement of thermal barrier coatings

Corrosion science, 2024-08, Vol.237, p.112329, Article 112329

2024

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Electronegativity Difference as a Descriptor for the Oxidation-Inhibiting Effect of the Alloying Element during the Early Stages of Titanium Oxidation

Langmuir, 2022-02, Vol.38 (4), p.1448-1457

2022

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The structure, stability, thermochemistry, and bonding in SO3-(H2O)n (n = 1–7) clusters: a computational analysis

Structural chemistry, 2023-02, Vol.34 (1), p.225-237

2023

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Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis

Structural chemistry, 2023-10, Vol.34 (5), p.1869-1882

2023

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All-proportional solid solution versus two-phase coexistence in the Ti–V alloy by first-principles phase field and SQS methods

Scientific reports, 2022-06, Vol.12 (1), p.10070-10070, Article 10070

2022

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Alloys innovation through machine learning: a statistical literature review

Science and technology of advanced materials. Methods, 2024-12, Vol.4 (1)

2024

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Molecular insights into the complex formation between dodecamethylcucurbit[6]uril and phenylenediamine isomers

Journal of inclusion phenomena and macrocyclic chemistry, 2022-08, Vol.102 (7-8), p.637-651

2022

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Interfacial segregation induced by severe plastic deformation in a Mg–Zn–Y alloy

Scripta materialia, 2016-11, Vol.124, p.169-173

2016

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Unveiling the Intermolecular Interactions between Drug 5‑Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis

ACS omega, 2024-06, Vol.9 (23), p.24831-24844

2024

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Analysis of the Oxidation and Nitridation of Ti-17 (Ti-5Al-2Sn-2Zr-4Mo-4Cr) Alloys with Added Si under Atmospheric Heating

ISIJ International, 2022/07/15, Vol.62(7), pp.1512-1521

2022

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Theoretical Investigation of Stabilizing Mechanism by Boron in Body-Centered Cubic Iron Through (Fe,Cr)23(C,B)6 Precipitates

Metallurgical and materials transactions. A, Physical metallurgy and materials science, 2016-05, Vol.47 (5), p.2487-2497

2016

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Theoretical investigation of effect of alloying elements on phase stability in body-centered cubic Ti-X alloys (X=V, Cr, Fe, Co, Nb, and Mo)

Journal of alloys and compounds, 2015-06, Vol.634, p.193-199

2015

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Experimental and theoretical study of the effect of Si on the oxidative behavior of Ti-6Al-4V alloys

Journal of alloys and compounds, 2019-03, Vol.776, p.519-528

2019

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Creep lifetime and microstructure evolution in boron-added 9Cr–1Mo heat-resistant steel

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2019-07, Vol.760 (C), p.267-276

2019

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TOMBO: All-electron mixed-basis approach to condensed matter physics

Computer physics communications, 2015-04, Vol.189, p.20-30

2015

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Order-disorder competition in equiatomic 3d-transition-metal quaternary alloys: phase stability and electronic structure

Science and Technology of Advanced Materials: Methods, 2023-12, Vol.3 (1)

2023

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Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods

ISIJ International, 2023/03/15, Vol.63(3), pp.553-558

2023

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Effect of processing strain rate and temperature on interfacial segregation of zinc in a magnesium alloy

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2017-08, Vol.703, p.54-67

2017

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Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides

Scientific reports, 2018-05, Vol.8 (1), p.1-9

2018

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Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study

Science and technology of advanced materials, 2017-12, Vol.18 (1), p.998-1004

2017

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First-principles study of the phase stability and elastic properties of Ti-X alloys (X = Mo, Nb, Al, Sn, Zr, Fe, Co, and O)

Journal of alloys and compounds, 2017-12, Vol.727, p.579-595

2017

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Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

Chemical physics, 2010-11, Vol.377 (1), p.54-59

2010

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Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

Excellent room temperature deformability in high strain rate regimes of magnesium alloy

A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter

Effect of reactive elements in MCrAlX bond coat for durability improvement of thermal barrier coatings

Electronegativity Difference as a Descriptor for the Oxidation-Inhibiting Effect of the Alloying Element during the Early Stages of Titanium Oxidation

The structure, stability, thermochemistry, and bonding in SO3-(H2O)n (n = 1–7) clusters: a computational analysis

Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis

All-proportional solid solution versus two-phase coexistence in the Ti–V alloy by first-principles phase field and SQS methods

Alloys innovation through machine learning: a statistical literature review

Molecular insights into the complex formation between dodecamethylcucurbit[6]uril and phenylenediamine isomers

Interfacial segregation induced by severe plastic deformation in a Mg–Zn–Y alloy

Unveiling the Intermolecular Interactions between Drug 5‑Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis

Analysis of the Oxidation and Nitridation of Ti-17 (Ti-5Al-2Sn-2Zr-4Mo-4Cr) Alloys with Added Si under Atmospheric Heating

Theoretical Investigation of Stabilizing Mechanism by Boron in Body-Centered Cubic Iron Through (Fe,Cr)23(C,B)6 Precipitates

Theoretical investigation of effect of alloying elements on phase stability in body-centered cubic Ti-X alloys (X=V, Cr, Fe, Co, Nb, and Mo)

Experimental and theoretical study of the effect of Si on the oxidative behavior of Ti-6Al-4V alloys

Creep lifetime and microstructure evolution in boron-added 9Cr–1Mo heat-resistant steel

TOMBO: All-electron mixed-basis approach to condensed matter physics

Order-disorder competition in equiatomic 3d-transition-metal quaternary alloys: phase stability and electronic structure

Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods

Effect of processing strain rate and temperature on interfacial segregation of zinc in a magnesium alloy

Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23− x Fe x C6 (x = 0–3) carbides

Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study

First-principles study of the phase stability and elastic properties of Ti-X alloys (X = Mo, Nb, Al, Sn, Zr, Fe, Co, and O)

Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

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