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How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?

Molecules (Basel, Switzerland), 2023-05, Vol.28 (11), p.4471

2023

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Mechanical performance of zirconia-silica bilayer coating on aluminum alloys with varying porosities: Deep learning and microstructure-based FEM

Materials & design, 2021-09, Vol.207, p.109860, Article 109860

2021

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Design of Anti-Icing Coatings Using Supercooled Droplets As Nano-to-Microscale Probes

Langmuir, 2012-03, Vol.28 (9), p.4434-4446

2012

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Computational Fluid Dynamics Modeling of the Filtration of 2D Materials Using Hollow Fiber Membranes

ChemEngineering, 2023-12, Vol.7 (6), p.108

2023

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Towards prediction of microstructure during laser based additive manufacturing process of Co-Cr-Mo powder beds

Materials & design, 2020-11, Vol.196, p.109117, Article 109117

2020

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Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX

The Journal of chemical physics, 2016-05, Vol.144 (18), p.184111-184111

2016

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Empirical force field-based kinetic Monte Carlo simulation of precipitate evolution and growth in Al-Cu alloys

Modelling and simulation in materials science and engineering, 2016-10, Vol.24 (7), p.75012

2016

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Density Functional Theory Calculations of Pressure Effects on the Structure and Vibrations of 1,1-Diamino-2,2-dinitroethene (FOX-7)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (43), p.10002-10010

2014

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Role of zirconium conversion coating in corrosion performance of aluminum alloys: An integrated first-principles and multiphysics modeling approach

Electrochimica acta, 2022-11, Vol.433, p.141195, Article 141195

2022

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Integrated High‐Throughput and Machine Learning Methods to Accelerate Discovery of Molten Salt Corrosion‐Resistant Alloys

Advanced science, 2022-07, Vol.9 (20), p.e2200370-n/a

2022

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A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

Communications chemistry, 2024-02, Vol.7 (1), p.21-21, Article 21

2024

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End-to-end AI framework for interpretable prediction of molecular and crystal properties

Machine learning: science and technology, 2023-06, Vol.4 (2), p.25036

2023

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Insight into material behavior via surface free energy calculations for common energetic materials

Propellants, explosives, pyrotechnics, 2024-07, Vol.49 (7), p.n/a

2024

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Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites

Journal of physical chemistry. C, 2018-07, Vol.122 (26), p.14434-14446

2018

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Observation of deflagration wave in energetic materials using reactive molecular dynamics

Combustion and flame, 2017-10, Vol.184, p.20-29

2017

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A multiphysics model for charged liquid droplet breakup in electric fields

International journal of multiphase flow, 2017-04, Vol.90, p.46-56

2017

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Temperature-Transferable Coarse-Grained Model for Poly(propylene oxide) to Study Thermo-Responsive Behavior of Triblock Copolymers

The journal of physical chemistry. B, 2022-01, Vol.126 (1), p.292-307

2022

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Study of intermetallics for corrosion and creep resistant microstructure in Mg-RE and Mg-Al-RE alloys through a data-centric high-throughput DFT framework

Computational materials science, 2020-04, Vol.175, p.109541, Article 109541

2020

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Multiphysics modeling of metal surface cleaning using atmospheric pressure plasma

Journal of applied physics, 2020-08, Vol.128 (5)

2020

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Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (20), p.5933-5941

2009

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Understanding the dynamic growth environment of silicon dioxide in atmospheric pressure plasma using multiphysics modeling

Surfaces and interfaces, 2020-12, Vol.21, p.100739, Article 100739

2020

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Opening gates to oxygen reduction reactions on Cu(111) surface

The Journal of chemical physics, 2015-03, Vol.142 (12), p.124703-124703

2015

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Solidification dynamics and microstructure evolution in nanocrystalline cobalt

Computational materials science, 2019-04, Vol.160, p.222-232

2019

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Intermolecular Energy Transfer Dynamics at a Hot-Spot Interface in RDX Crystals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-02, Vol.120 (4), p.477-489

2016

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Cationic doping of MgO surfaces to build corrosion protection in Mg alloys

Journal of alloys and compounds, 2011-08, Vol.509 (32), p.8189-8198

2011

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How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?

Mechanical performance of zirconia-silica bilayer coating on aluminum alloys with varying porosities: Deep learning and microstructure-based FEM

Design of Anti-Icing Coatings Using Supercooled Droplets As Nano-to-Microscale Probes

Computational Fluid Dynamics Modeling of the Filtration of 2D Materials Using Hollow Fiber Membranes

Towards prediction of microstructure during laser based additive manufacturing process of Co-Cr-Mo powder beds

Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX

Empirical force field-based kinetic Monte Carlo simulation of precipitate evolution and growth in Al-Cu alloys

Density Functional Theory Calculations of Pressure Effects on the Structure and Vibrations of 1,1-Diamino-2,2-dinitroethene (FOX-7)

Role of zirconium conversion coating in corrosion performance of aluminum alloys: An integrated first-principles and multiphysics modeling approach

Integrated High‐Throughput and Machine Learning Methods to Accelerate Discovery of Molten Salt Corrosion‐Resistant Alloys

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

End-to-end AI framework for interpretable prediction of molecular and crystal properties

Insight into material behavior via surface free energy calculations for common energetic materials

Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites

Observation of deflagration wave in energetic materials using reactive molecular dynamics

A multiphysics model for charged liquid droplet breakup in electric fields

Temperature-Transferable Coarse-Grained Model for Poly(propylene oxide) to Study Thermo-Responsive Behavior of Triblock Copolymers

Study of intermetallics for corrosion and creep resistant microstructure in Mg-RE and Mg-Al-RE alloys through a data-centric high-throughput DFT framework

Multiphysics modeling of metal surface cleaning using atmospheric pressure plasma

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Understanding the dynamic growth environment of silicon dioxide in atmospheric pressure plasma using multiphysics modeling

Opening gates to oxygen reduction reactions on Cu(111) surface

Solidification dynamics and microstructure evolution in nanocrystalline cobalt

Intermolecular Energy Transfer Dynamics at a Hot-Spot Interface in RDX Crystals

Cationic doping of MgO surfaces to build corrosion protection in Mg alloys

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