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High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

ACS applied polymer materials, 2021-02, Vol.3 (2), p.620-630

2021

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Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (10), p.5902-5914

2020

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Electronic Properties of Structural Defects at the MgO (001) Surface

The journal of physical chemistry. B, 2002-03, Vol.106 (9), p.2269-2276

2002

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Chemisorption of HCl to the MgO(001) surface : A DFT study

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (37), p.4359-4367

2006

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Exploring fuel cell cathode materials using high throughput calculations and validation using carbon supported Pt alloy catalysts

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (1), p.592-5914

2020

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Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

Physical review. B, Condensed matter, 2003, Vol.67 (3), Article 035108

2003

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Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2000-05, Vol.166-167, p.1-12

2000

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Periodic density functional plane wave calculations of triplet exciton in NaCl

Radiation effects and defects in solids, 2001-11, Vol.155 (1-4), p.311-315

2001

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Simulation of coherent control of hydroxyl formed due to HCl adsorption on MgO(0 0 1)

Chemical physics, 2006-11, Vol.330 (1), p.253-264

2006

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Effects of zero-point phonons and atomic correlations on the electronic properties of crystalline MgO at finite temperatures

Journal of physics. Condensed matter, 2001-12, Vol.13 (48), p.10873-10887

Gavartin, Jacob L

2001

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Insights into Electrolyte Reactivity and Solid Electrolyte Interphase Formation at the Li Metal Anode Surface from DFT Simulations

Meeting abstracts (Electrochemical Society), 2023-08, Vol.MA2023-01 (7), p.2889-2889

2023

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Polaron-like Charge Trapping in Oxygen Deficient and Disordered HfO2: Theoretical Insight

ECS transactions, 2006-10, Vol.3 (3), p.277-290

2006

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Tight-binding molecular dynamics simulations of the vibration properties of α-titanium

Computational materials science, 1998-02, Vol.10 (1-4), p.75-79

1998

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Thermal fluctuations, localization, and self-trapping in a polar crystal: Combined shell-model molecular dynamics and quantum chemical approach

Physical review. B, Condensed matter, 2001-12, Vol.64 (24), Article 245111

2001

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Theoretical Insigths Into the High-K Dielectrics on Silicon

Meeting abstracts (Electrochemical Society), 2006-06, Vol.MA2006-02 (22), p.1117-1117

2006

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Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach

ECS transactions, 2009, Vol.25 (1), p.1335-1344

2009

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High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts

Electronic Properties of Structural Defects at the MgO (001) Surface

Chemisorption of HCl to the MgO(001) surface : A DFT study

Exploring fuel cell cathode materials using high throughput calculations and validation using carbon supported Pt alloy catalysts

Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation

Periodic density functional plane wave calculations of triplet exciton in NaCl

Simulation of coherent control of hydroxyl formed due to HCl adsorption on MgO(0 0 1)

Effects of zero-point phonons and atomic correlations on the electronic properties of crystalline MgO at finite temperatures

Insights into Electrolyte Reactivity and Solid Electrolyte Interphase Formation at the Li Metal Anode Surface from DFT Simulations

Polaron-like Charge Trapping in Oxygen Deficient and Disordered HfO2: Theoretical Insight

Tight-binding molecular dynamics simulations of the vibration properties of α-titanium

Thermal fluctuations, localization, and self-trapping in a polar crystal: Combined shell-model molecular dynamics and quantum chemical approach

Theoretical Insigths Into the High-K Dielectrics on Silicon

Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach

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