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Curvature and Frontier Orbital Energies in Density Functional Theory

The journal of physical chemistry letters, 2012-12, Vol.3 (24), p.3740-3744

2012

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High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD

The journal of physical chemistry letters, 2011-01, Vol.2 (2), p.87-92

2011

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Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

The journal of physical chemistry letters, 2011-08, Vol.2 (16), p.1991-1997

2011

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Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

The journal of physical chemistry letters, 2012-12, Vol.3 (24), p.3765-3769

2012

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Traveling at the Speed of Thought: Einstein and the Quest for Gravitational Waves

Kennefick, Daniel

1, 2016

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Spectral and Dynamical Stability of Nonlinear Waves

2013, 2013

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Singlet Diradical Character from Experiment

The journal of physical chemistry letters, 2010-03, Vol.1 (6), p.937-940

2010

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Biradicaloid and Polyenic Character of Quinoidal Oligothiophenes Revealed by the Presence of a Low-Lying Double-Exciton State

The journal of physical chemistry letters, 2010-12, Vol.1 (23), p.3334-3339

2010

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New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

The journal of physical chemistry letters, 2011-01, Vol.2 (2), p.105-113

2011

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XH/π (X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures

The journal of physical chemistry letters, 2013-01, Vol.4 (2), p.269-275

2013

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Theoretical Study of Singlet Fission in Oligorylenes

The journal of physical chemistry letters, 2012-09, Vol.3 (18), p.2719-2723

2012

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Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory

The journal of physical chemistry letters, 2013-03, Vol.4 (5), p.735-739

2013

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Frequency Dependence of Soil Parameters: Effect on the Lightning Response of Grounding Electrodes

IEEE transactions on electromagnetic compatibility, 2013-02, Vol.55 (1), p.132-139

2013

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Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06‑L

The journal of physical chemistry letters, 2012-10, Vol.3 (20), p.2975-2979

2012

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Differential equations, mathematical physics, and applications: Selim Grigorievich Krein centennial

1, 2019

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Generic theory of colloidal transport

The European physical journal. E, Soft matter and biological physics, 2009-05, Vol.29 (1), p.27-36

2009

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Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis

The journal of physical chemistry letters, 2014-09, Vol.5 (18), p.3120-3124

2014

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Bulk Current Injection in Twisted Wire Pairs With Not Perfectly Balanced Terminations

IEEE transactions on electromagnetic compatibility, 2013-12, Vol.55 (6), p.1293-1301

2013

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Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

Journal of physical chemistry. C, 2012-10, Vol.116 (39), p.21077-21082

2012

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Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery

The journal of physical chemistry letters, 2012-12, Vol.3 (24), p.3791-3797

2012

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Prediction of Superhalogen-Stabilized Noble Gas Compounds

The journal of physical chemistry letters, 2014-09, Vol.5 (18), p.3151-3156

Samanta, Devleena

2014

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Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

The journal of physical chemistry letters, 2010-01, Vol.1 (2), p.550-555

2010

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On the Conductivity Mechanism of Nanocrystalline Ceria

Journal of the Electrochemical Society, 2002-10, Vol.149 (10), p.J73

2002

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Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

The journal of physical chemistry letters, 2012-09, Vol.3 (18), p.2588-2593

2012

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Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H‑Bonding and π‑Stacking on the Ionization Energy of Adenine in the AATT Tetramer

The journal of physical chemistry letters, 2012-09, Vol.3 (18), p.2726-2732

2012

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Curvature and Frontier Orbital Energies in Density Functional Theory

High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

Traveling at the Speed of Thought: Einstein and the Quest for Gravitational Waves

Spectral and Dynamical Stability of Nonlinear Waves

Singlet Diradical Character from Experiment

Biradicaloid and Polyenic Character of Quinoidal Oligothiophenes Revealed by the Presence of a Low-Lying Double-Exciton State

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

XH/π (X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures

Theoretical Study of Singlet Fission in Oligorylenes

Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory

Frequency Dependence of Soil Parameters: Effect on the Lightning Response of Grounding Electrodes

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06‑L

Differential equations, mathematical physics, and applications: Selim Grigorievich Krein centennial

Generic theory of colloidal transport

Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis

Bulk Current Injection in Twisted Wire Pairs With Not Perfectly Balanced Terminations

Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery

Prediction of Superhalogen-Stabilized Noble Gas Compounds

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

On the Conductivity Mechanism of Nanocrystalline Ceria

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H‑Bonding and π‑Stacking on the Ionization Energy of Adenine in the AATT Tetramer

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