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S

Saber Naserifar

California Institute of Technology

H指数:14

被引数:770

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Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-10-242

OA

Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions

IF13.1

2021-02-249

OA

Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts

IF17.5

2021-01-0126

OAAI

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-01-1610

OAAI

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2019-10-1828

OAAI

REPLY TO HEAD-GORDON AND PAESANI: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2019-09-101

OAAI

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

Li-金属/[Pyr14][TFSI]-离子液体体系界面结构的从头算分子动力学模拟

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

IF4.6

2019-07-2536

OAAI

Liquid water is a dynamic polydisperse branched polymer

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2019-01-2442

OAAI

The quantum mechanics-based polarizable force field for water simulations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-11-0633

OAAI

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2018-08-036

OAAI

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2017-03-2857

OAAI

Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2016-01-0117

OA

First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2015-05-0613

OAAI

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2015-01-0118

OAAI

Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field

JOURNAL OF MEMBRANE SCIENCE

IF9

2015-01-0113

OAAI

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2014-03-28135

OA

Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2013-02-0850

PREAI

Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2013-02-0831

PREAI

Thermokinetic study on the phase evolution of mechanically alloyed Ni-B powders

JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

IF3.1

2011-05-013

PREAI