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Neural Network Interatomic Potential for Predicting the Formation of Planar Defect in Nanocrystal

Journal of physical chemistry. C, 2020-04, Vol.124 (17), p.9424-9433

2020

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Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates

Scientific reports, 2017-08, Vol.7 (1), p.1-10, Article 7151

2017

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Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential

Scientific reports, 2023-10, Vol.13 (1), p.17145-17145, Article 17145

2023

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Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study

Polymer (Guilford), 2016-08, Vol.98, p.1-10

2016

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Optical Characteristics of the Surface Defects in InP Colloidal Quantum Dots for Highly Efficient Light-Emitting Applications

ACS applied nano materials, 2018-12, Vol.1 (12), p.7106-7114

2018

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Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174703-174703

2019

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Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass

Scientific reports, 2017-09, Vol.7 (1), p.10475-10475, Article 10475

2017

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Band gap and defect states of MgO thin films investigated using reflection electron energy loss spectroscopy

AIP advances, 2015-07, Vol.5 (7), p.077167-077167-8

2015

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Accelerated Discovery of Novel Inorganic Materials with Desired Properties Using Active Learning

Journal of physical chemistry. C, 2020-07, Vol.124 (27), p.14759-14767

2020

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Adhesion of Organic Molecules on Silica Surfaces: A Density Functional Theory Study

Journal of physical chemistry. C, 2017-01, Vol.121 (1), p.392-401

2017

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Theoretical prediction of fracture conditions for delithiation in silicon anode of lithium ion battery

APL materials, 2017-10, Vol.5 (10), p.106101-106101-8

2017

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Thermoelectric properties of bipolar diffusion effect on In4Se3−xTex compounds

Applied physics letters, 2010-10, Vol.97 (15)

2010

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Intrinsic origin of intra-granular cracking in Ni-rich layered oxide cathode materials

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (14), p.9045-9052

2018

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Thermoelectric properties and anisotropic electronic band structure on the In4Se3−x compounds

Applied physics letters, 2009-11, Vol.95 (21)

2009

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Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructureElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04927k

2018-10

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A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materials

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.1762-1769

2017

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Intrinsic origin of intra-granular cracking in Ni-rich layered oxide cathode materialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06615e

2018-04

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Theoretical Prediction of Surface Stability and Morphology of LiNiO2 Cathode for Li Ion Batteries

ACS applied materials & interfaces, 2017-09, Vol.9 (38), p.33257-33266

2017

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Accelerated discovery of potential ferroelectric perovskite via active learning

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-06, Vol.8 (23), p.7866-7872

2020

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Machine learning assisted optimization of electrochemical properties for Ni-rich cathode materials

Scientific reports, 2018-10, Vol.8 (1), p.15778-7, Article 15778

2018

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Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructure

Physical chemistry chemical physics : PCCP, 2018-10, Vol.20 (42), p.27115-27124

2018

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Dynamics and Mechanism of Flame Retardants in Polymer Matrixes: Experiment and Simulation

The journal of physical chemistry. B, 2013-07, Vol.117 (28), p.8571-8578

2013

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High-Performance and Industrially Feasible Ni-Rich Layered Cathode Materials by Integrating Coherent Interphase

ACS applied materials & interfaces, 2018-06, Vol.10 (24), p.20599-20610

2018

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A comparative study of structural changes in lithium nickel cobalt manganese oxide as a function of Ni content during delithiation process

Journal of power sources, 2016-05, Vol.315, p.111-119

2016

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Accelerated discovery of potential ferroelectric perovskite active learning

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-06, Vol.8 (23), p.7866-7872

2020

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Neural Network Interatomic Potential for Predicting the Formation of Planar Defect in Nanocrystal

Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates

Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential

Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study

Optical Characteristics of the Surface Defects in InP Colloidal Quantum Dots for Highly Efficient Light-Emitting Applications

Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties

Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass

Band gap and defect states of MgO thin films investigated using reflection electron energy loss spectroscopy

Accelerated Discovery of Novel Inorganic Materials with Desired Properties Using Active Learning

Adhesion of Organic Molecules on Silica Surfaces: A Density Functional Theory Study

Theoretical prediction of fracture conditions for delithiation in silicon anode of lithium ion battery

Thermoelectric properties of bipolar diffusion effect on In4Se3−xTex compounds

Intrinsic origin of intra-granular cracking in Ni-rich layered oxide cathode materials

Thermoelectric properties and anisotropic electronic band structure on the In4Se3−x compounds

Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructureElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04927k

A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materials

Intrinsic origin of intra-granular cracking in Ni-rich layered oxide cathode materialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06615e

Theoretical Prediction of Surface Stability and Morphology of LiNiO2 Cathode for Li Ion Batteries

Accelerated discovery of potential ferroelectric perovskite via active learning

Machine learning assisted optimization of electrochemical properties for Ni-rich cathode materials

Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructure

Dynamics and Mechanism of Flame Retardants in Polymer Matrixes: Experiment and Simulation

High-Performance and Industrially Feasible Ni-Rich Layered Cathode Materials by Integrating Coherent Interphase

A comparative study of structural changes in lithium nickel cobalt manganese oxide as a function of Ni content during delithiation process

Accelerated discovery of potential ferroelectric perovskite active learning

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