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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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Three States Involving Vibronic Resonance is a Key to Enhancing Reverse Intersystem Crossing Dynamics of an Organoboron-Based Ultrapure Blue Emitter

JACS Au, 2021-07, Vol.1 (7), p.987-997

2021

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Novel Mechanism-Based Descriptors for Extreme Ultraviolet-Induced Photoacid Generation: Key Factors Affecting Extreme Ultraviolet Sensitivity

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6244

2023

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Controlling Gas Generation of Li-Ion Battery through Divinyl Sulfone Electrolyte Additive

International journal of molecular sciences, 2022-07, Vol.23 (13), p.7328

2022

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Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

npj computational materials, 2023-05, Vol.9 (1), p.81-12, Article 81

2023

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Molecular Dynamics Simulation Study of Carbon Nanotube Welding under Electron Beam Irradiation

Nano letters, 2004-01, Vol.4 (1), p.109-114

2004

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Effect of the sliding orientation on the tribological properties of polyethylene in molecular dynamics simulations

Journal of applied physics, 2008-04, Vol.103 (8)

2008

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Molecular Dynamics Simulations of the Chemical Modification of Polystyrene through CxFy+ Beam Deposition

The journal of physical chemistry. B, 2004-12, Vol.108 (49), p.18993-19001

2004

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GPGPU MCII for high-energy implantation

Solid-state electronics, 2023-01, Vol.199, p.108520, Article 108520

2023

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Atomistic simulation flow for source-drain epitaxy and contact formation processes of advanced logic devices

2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2016, p.101-104

2016

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Strain and temperature-dependent dielectric permittivity of cubic SrTiO3: Self-consistent phonon theory calculations

Current Applied Physics, 2021, 29(0), , pp.78-82

2021

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Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm–Dancoff Approximation and Range-Separated Hybrid Functionals

Journal of chemical theory and computation, 2024-10, Vol.20 (20), p.9018-9031

2024

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Computational Investigation of the Chemical Modification of Polystyrene through Fluorocarbon and Hydrocarbon Ion Beam Deposition

Chemistry of materials, 2006-02, Vol.18 (4), p.914-921

2006

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Chemical modification of the poly(vinylidene fluoride-trifluoroethylene) copolymer surface through fluorocarbon ion beam deposition

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2007-07, Vol.25 (4), p.1084-1092

2007

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On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide

Journal of computational chemistry, 2023-04, Vol.44 (10), p.1052-1063

2023

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An effective grain growth model using a combination of Voronoi tessellation and Monte Carlo method

2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2023, p.89-92

2023

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Nanostructure of Fluorocarbon Films Deposited on Polystyrene from Hyperthermal C3F5 + Ions

The journal of physical chemistry. B, 2004-07, Vol.108 (28), p.9656-9664

2004

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Theoretical Investigation of Organic Ligands on the Surface Structure of InP Quantum Dots: Implications for Display Materials with Enhanced Surface Stability

ACS applied nano materials, 2023-12, Vol.6 (23), p.21548-21555

2023

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Designing Stable Deep‐Blue Thermally Activated Delayed Fluorescence Emitters through Controlling the Intrinsic Stability of Triplet Excitons

Advanced optical materials, 2022-06, Vol.10 (12), p.n/a

2022

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Ab-initio prediction of temperature-dependent dielectric constants and curie temperatures of cubic phase perovskite materials

MRS communications, 2021-08, Vol.11 (4), p.436-442

2021

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Full Chip Stress Model for Flash BEOL Crack Failure Risk Analysis

2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2023, p.29-32

2023

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Designing Stable Deep‐Blue Thermally Activated Delayed Fluorescence Emitters through Controlling the Intrinsic Stability of Triplet Excitons (Advanced Optical Materials 12/2022)

Advanced optical materials, 2022-06, Vol.10 (12), p.n/a

2022

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Structural-Stability Study of Antiperovskite Na 3 O Cl for Na -Rich Solid Electrolyte

Physical review applied, 2023-03, Vol.19 (3), Article 034004

2023

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First-principles study of dopant trap level and concentration in Si(110)/a-SiO2 interface

2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2020, p.19-21

2020

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Mechanism Investigation of Temperature Dependent Growth and Etching Process of GeCl4 on SiGe Surface: ab-initio Study

2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2021, p.233-237

2021

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

Three States Involving Vibronic Resonance is a Key to Enhancing Reverse Intersystem Crossing Dynamics of an Organoboron-Based Ultrapure Blue Emitter

Novel Mechanism-Based Descriptors for Extreme Ultraviolet-Induced Photoacid Generation: Key Factors Affecting Extreme Ultraviolet Sensitivity

Controlling Gas Generation of Li-Ion Battery through Divinyl Sulfone Electrolyte Additive

Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

Molecular Dynamics Simulation Study of Carbon Nanotube Welding under Electron Beam Irradiation

Effect of the sliding orientation on the tribological properties of polyethylene in molecular dynamics simulations

Molecular Dynamics Simulations of the Chemical Modification of Polystyrene through CxFy+ Beam Deposition

GPGPU MCII for high-energy implantation

Atomistic simulation flow for source-drain epitaxy and contact formation processes of advanced logic devices

Strain and temperature-dependent dielectric permittivity of cubic SrTiO3: Self-consistent phonon theory calculations

Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm–Dancoff Approximation and Range-Separated Hybrid Functionals

Computational Investigation of the Chemical Modification of Polystyrene through Fluorocarbon and Hydrocarbon Ion Beam Deposition

Chemical modification of the poly(vinylidene fluoride-trifluoroethylene) copolymer surface through fluorocarbon ion beam deposition

On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide

An effective grain growth model using a combination of Voronoi tessellation and Monte Carlo method

Nanostructure of Fluorocarbon Films Deposited on Polystyrene from Hyperthermal C3F5 + Ions

Theoretical Investigation of Organic Ligands on the Surface Structure of InP Quantum Dots: Implications for Display Materials with Enhanced Surface Stability

Designing Stable Deep‐Blue Thermally Activated Delayed Fluorescence Emitters through Controlling the Intrinsic Stability of Triplet Excitons

Ab-initio prediction of temperature-dependent dielectric constants and curie temperatures of cubic phase perovskite materials

Full Chip Stress Model for Flash BEOL Crack Failure Risk Analysis

Designing Stable Deep‐Blue Thermally Activated Delayed Fluorescence Emitters through Controlling the Intrinsic Stability of Triplet Excitons (Advanced Optical Materials 12/2022)

Structural-Stability Study of Antiperovskite Na 3 O Cl for Na -Rich Solid Electrolyte

First-principles study of dopant trap level and concentration in Si(110)/a-SiO2 interface

Mechanism Investigation of Temperature Dependent Growth and Etching Process of GeCl4 on SiGe Surface: ab-initio Study

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