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Unveiling the Chemical Reactions Involved in Moisture-Induced Weakening of Adhesion between Aluminum and Epoxy Resin

Journal of physical chemistry. C, 2018-08, Vol.122 (31), p.17748-17755

2018

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Pressure‐assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid quantum‐classical simulations

Journal of computational chemistry, 2023-03, Vol.44 (6), p.766-776

2023

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FE-CLIP: A tool for the calculation of the solid–liquid interfacial free energy

Computer physics communications, 2020-09, Vol.254, p.107252, Article 107252

2020

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A molecular dynamics study on bubble growth in tungsten under helium irradiation

Journal of nuclear materials, 2015-08, Vol.463, p.1071-1074

2015

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Determining thermal activation parameters for ferroelectric domain nucleation in BaTiO3 from molecular dynamics simulations

Applied physics letters, 2024-03, Vol.124 (13)

2024

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Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations

Journal of applied physics, 2023-03, Vol.133 (10)

2023

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Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study

Journal of applied physics, 2022-05, Vol.131 (19)

2022

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Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate

The Journal of chemical physics, 2018-08, Vol.149 (6), p.064703-064703

2018

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A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

International journal of heat and mass transfer, 2015-10, Vol.89, p.714-723

2015

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Multi-Thousand-Atom DFT Simulation of Li-Ion Transfer through the Boundary between the Solid–Electrolyte Interface and Liquid Electrolyte in a Li-Ion Battery

Journal of physical chemistry. C, 2013-09, Vol.117 (35), p.17960-17968

2013

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Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+‑Shift Method

The journal of physical chemistry. B, 2023-03, Vol.127 (11), p.2629-2638

2023

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Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+‑Shift Method”

The journal of physical chemistry. B, 2023-08, Vol.127 (30), p.6833-6834

2023

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Hybrid simulation research on formation mechanism of tungsten nanostructure induced by helium plasma irradiation

Journal of nuclear materials, 2015-08, Vol.463, p.109-115

2015

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First-Principles Simulation Study on the Weakening of Silane Coupling to Silica under Alkaline Conditions

Journal of physical chemistry. C, 2021-10, Vol.125 (41), p.22907-22916

2021

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Moisture-Induced Reduction of Adhesion Strength between Surface Oxidized Al and Epoxy Resin: Dynamics Simulation with Electronic Structure Calculation

Journal of physical chemistry. C, 2016-06, Vol.120 (25), p.13630-13637

2016

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Simulation Analysis of Effect of Vacancies on Ferroic Domain Growth of BaTiO^3

International Journal of Circuits, Systems and Signal Processing, 2022-01, Vol.15, p.1828-1832

2022

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Stress-induced nano-oxidation of silicon by diamond-tip in moisture environment: A hybrid quantum-classical simulation study

Journal of applied physics, 2010-09, Vol.108 (6), p.064313-064313-12

2010

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Fast time-reversible algorithms for molecular dynamics of rigid-body systems

The Journal of chemical physics, 2012-06, Vol.136 (23), p.234105-234105

2012

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Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Physical review letters, 1999-06, Vol.82 (24), p.4866-4869

1999

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Oxidation of aluminum nanoclusters

Physical review. B, Condensed matter and materials physics, 2005-05, Vol.71 (20), p.205413.1-205413.14, Article 205413

2005

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A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system

International journal for numerical methods in engineering, 2010-07, Vol.83 (2), p.249-268

2010

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First-Principles Calculations of the Protonation and Weakening of Epoxy Resin under Wet Conditions

The journal of physical chemistry. B, 2021-08, Vol.125 (31), p.8989-8996

2021

Volltextzugriff (PDF)

Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative-Electrode/Electrolyte Interface

Journal of physical chemistry. C, 2019-04, Vol.123 (15), p.9673-9679

2019

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Large-scale DFT simulation of quinone molecules encapsulated in single-walled carbon nanotube for novel Li-ion battery cathode

Computational materials science, 2020-01, Vol.171, p.109281, Article 109281

2020

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Probing collective terahertz vibrations of a hydrogen-bonded water network at buried electrochemical interfaces

Chemical science (Cambridge), 2023-06, Vol.14 (24), p.6531-6537

2023

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Unveiling the Chemical Reactions Involved in Moisture-Induced Weakening of Adhesion between Aluminum and Epoxy Resin

Pressure‐assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid quantum‐classical simulations

FE-CLIP: A tool for the calculation of the solid–liquid interfacial free energy

A molecular dynamics study on bubble growth in tungsten under helium irradiation

Determining thermal activation parameters for ferroelectric domain nucleation in BaTiO3 from molecular dynamics simulations

Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations

Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study

Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

Multi-Thousand-Atom DFT Simulation of Li-Ion Transfer through the Boundary between the Solid–Electrolyte Interface and Liquid Electrolyte in a Li-Ion Battery

Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+‑Shift Method

Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+‑Shift Method”

Hybrid simulation research on formation mechanism of tungsten nanostructure induced by helium plasma irradiation

First-Principles Simulation Study on the Weakening of Silane Coupling to Silica under Alkaline Conditions

Moisture-Induced Reduction of Adhesion Strength between Surface Oxidized Al and Epoxy Resin: Dynamics Simulation with Electronic Structure Calculation

Simulation Analysis of Effect of Vacancies on Ferroic Domain Growth of BaTiO^3

Stress-induced nano-oxidation of silicon by diamond-tip in moisture environment: A hybrid quantum-classical simulation study

Fast time-reversible algorithms for molecular dynamics of rigid-body systems

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Oxidation of aluminum nanoclusters

A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system

First-Principles Calculations of the Protonation and Weakening of Epoxy Resin under Wet Conditions

Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative-Electrode/Electrolyte Interface

Large-scale DFT simulation of quinone molecules encapsulated in single-walled carbon nanotube for novel Li-ion battery cathode

Probing collective terahertz vibrations of a hydrogen-bonded water network at buried electrochemical interfaces

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