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A generalized solid-state nudged elastic band method

The Journal of chemical physics, 2012-02, Vol.136 (7), p.074103-074103-8

2012

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Predicted Trends of Core−Shell Preferences for 132 Late Transition-Metal Binary-Alloy Nanoparticles

Journal of the American Chemical Society, 2009-10, Vol.131 (39), p.14023-14029

2009

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Bayesian optimization with active learning of design constraints using an entropy-based approach

npj computational materials, 2023-04, Vol.9 (1), p.49-14, Article 49

2023

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Machine learning assisted prediction of the Young's modulus of compositionally complex alloys

Scientific reports, 2021-08, Vol.11 (1), p.17149-17149, Article 17149

2021

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Crystallographic facet selective HER catalysis: exemplified in FeP and NiP2 single crystals

Chemical science (Cambridge), 2020-04, Vol.11 (19), p.5007-5016

2020

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Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, and Size Effect

ACS catalysis, 2015-04, Vol.5 (4), p.2376-2383

2015

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A Ship-in-a-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified for Furfural Hydrogenation

ACS catalysis, 2016-03, Vol.6 (3), p.1754-1763

2016

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CoCrFeNi High-Entropy Alloy as an Enhanced Hydrogen Evolution Catalyst in an Acidic Solution

Journal of physical chemistry. C, 2021-08, Vol.125 (31), p.17008-17018

2021

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Design of high-strength refractory complex solid-solution alloys

npj computational materials, 2018-03, Vol.4 (1), p.1-8, Article 16

2018

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FeRh ground state and martensitic transformation

Physical review. B, 2018-01, Vol.97 (1), Article 014202

2018

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Machine-learning-guided descriptor selection for predicting corrosion resistance in multi-principal element alloys

Npj Materials degradation, 2022-01, Vol.6 (1), p.1-10, Article 9

2022

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Noncrystalline-to-Crystalline Transformations in Pt Nanoparticles

Journal of the American Chemical Society, 2013-09, Vol.135 (35), p.13062-13072

2013

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Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Crystals (Basel), 2022-01, Vol.12 (1), p.84

2022

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Unprecedented generation of 3D heterostructures by mechanochemical disassembly and re-ordering of incommensurate metal chalcogenides

Nature communications, 2020-06, Vol.11 (1), p.3005-3005, Article 3005

2020

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Selective Host-Guest Interaction between Metal Ions and Metal-Organic Frameworks Using Dynamic Nuclear Polarization Enhanced Solid-State NMR Spectroscopy

Chemistry : a European journal, 2014-12, Vol.20 (49), p.16308-16313

2014

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Design of refractory multi-principal-element alloys for high-temperature applications

npj computational materials, 2023-08, Vol.9 (1), p.141-10, Article 141

2023

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Intermetallic NaAu2 as a Heterogeneous Catalyst for Low-Temperature CO Oxidation

Journal of the American Chemical Society, 2013-07, Vol.135 (26), p.9592-9595

2013

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Fifth-degree elastic energy for predictive continuum stress–strain relations and elastic instabilities under large strain and complex loading in silicon

npj computational materials, 2020-08, Vol.6 (1), Article 115

2020

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Designing order–disorder transformation in high-entropy ferritic steels

Journal of materials research, 2022-01, Vol.37 (1), p.136-144

2022

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Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au

Physical review. B, Condensed matter and materials physics, 2012-07, Vol.86 (3), Article 035438

2012

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Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes

The Journal of chemical physics, 2015-01, Vol.142 (2), p.024106-024106

2015

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Grain-size effects on the deformation in nanocrystalline multi-principal element alloy

Materials chemistry and physics, 2022-02, Vol.277 (C), p.125546, Article 125546

2022

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Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I→Si II with Metallization

Physical review letters, 2018-10, Vol.121 (16), p.165701-165701, Article 165701

2018

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Giant enhancement of the magnetocaloric response in Ni–Co–Mn–Ti by rapid solidification

Acta materialia, 2019-07, Vol.173 (C), p.225-230

2019

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Accelerating computational modeling and design of high-entropy alloys

Nature Computational Science, 2021-01, Vol.1 (1), p.54-61

2021

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A generalized solid-state nudged elastic band method

Predicted Trends of Core−Shell Preferences for 132 Late Transition-Metal Binary-Alloy Nanoparticles

Bayesian optimization with active learning of design constraints using an entropy-based approach

Machine learning assisted prediction of the Young's modulus of compositionally complex alloys

Crystallographic facet selective HER catalysis: exemplified in FeP and NiP2 single crystals

Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, and Size Effect

A Ship-in-a-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified for Furfural Hydrogenation

CoCrFeNi High-Entropy Alloy as an Enhanced Hydrogen Evolution Catalyst in an Acidic Solution

Design of high-strength refractory complex solid-solution alloys

FeRh ground state and martensitic transformation

Machine-learning-guided descriptor selection for predicting corrosion resistance in multi-principal element alloys

Noncrystalline-to-Crystalline Transformations in Pt Nanoparticles

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Unprecedented generation of 3D heterostructures by mechanochemical disassembly and re-ordering of incommensurate metal chalcogenides

Selective Host-Guest Interaction between Metal Ions and Metal-Organic Frameworks Using Dynamic Nuclear Polarization Enhanced Solid-State NMR Spectroscopy

Design of refractory multi-principal-element alloys for high-temperature applications

Intermetallic NaAu2 as a Heterogeneous Catalyst for Low-Temperature CO Oxidation

Fifth-degree elastic energy for predictive continuum stress–strain relations and elastic instabilities under large strain and complex loading in silicon

Designing order–disorder transformation in high-entropy ferritic steels

Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au

Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes

Grain-size effects on the deformation in nanocrystalline multi-principal element alloy

Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I→Si II with Metallization

Giant enhancement of the magnetocaloric response in Ni–Co–Mn–Ti by rapid solidification

Accelerating computational modeling and design of high-entropy alloys

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