Number of items: 21.
2020
Merinov, Boris V.
and
Naserifar, Saber
and
Zybin, Sergey V.
et al.
(2020)
Li-diffusion at the interface between Li-metal and [Pyr₁₄][TFSI]-ionic liquid: Ab initio molecular dynamics simulations.
Journal of Chemical Physics, 152
(3).
Art. No. 031101.
ISSN 0021-9606.
https://resolver.caltech.edu/CaltechAUTHORS:20200116-095846081
2019
Naserifar, Saber and Goddard, William A., III
(2019)
Anomalies in Supercooled Water at ~230 K Arise from a 1D Polymer to 2D Network Topological Transformation.
Journal of Physical Chemistry Letters, 10
(20).
pp. 6267-6273.
ISSN 1948-7185.
https://resolver.caltech.edu/CaltechAUTHORS:20190930-083231107
Naserifar, Saber and Goddard, William A., III
(2019)
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, 116
(41).
pp. 20257-20258.
ISSN 0027-8424.
PMCID PMC6789962.
https://resolver.caltech.edu/CaltechAUTHORS:20190910-124152105
Cheng, Tao
and
Jaramillo-Botero, Andres
and
An, Qi
et al.
(2019)
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, 116
(37).
pp. 18193-18201.
ISSN 0027-8424.
PMCID PMC6744898.
https://resolver.caltech.edu/CaltechAUTHORS:20180803-131623344
Merinov, Boris V.
and
Zybin, Sergey V.
and
Naserifar, Saber
et al.
(2019)
Interface Structure in Li-Metal/[Pyr_(14)][TFSI]-Ionic Liquid System from Ab Initio Molecular Dynamics Simulations.
Journal of Physical Chemistry Letters, 10
(16).
pp. 4577-4586.
ISSN 1948-7185.
https://resolver.caltech.edu/CaltechAUTHORS:20190729-154303026
Piroozan, Nariman and Naserifar, Saber and Sahimi, Muhammad
(2019)
Sliding friction between two silicon-carbide surfaces.
Journal of Applied Physics, 125
(12).
Art. No. 124301.
ISSN 0021-8979.
https://resolver.caltech.edu/CaltechAUTHORS:20190417-144155419
Naserifar, Saber and Goddard, William A., III
(2019)
Liquid water is a dynamic polydisperse branched polymer.
Proceedings of the National Academy of Sciences of the United States of America, 116
(6).
pp. 1998-2003.
ISSN 0027-8424.
PMCID PMC6369747.
https://resolver.caltech.edu/CaltechAUTHORS:20190125-105921884
2018
Kwon, Soonho
and
Naserifar, Saber
and
Lee, Hyuck Mo
et al.
(2018)
The Polarizable Charge Equilibration Model for Transition-Metal Elements.
Journal of Physical Chemistry A, 122
(48).
pp. 9350-9358.
ISSN 1089-5639.
https://resolver.caltech.edu/CaltechAUTHORS:20181112-081038938
Liu, Kuang
and
Tiwari, Subodh
and
Sheng, Chunyang
et al.
(2018)
Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials.
In:
2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA).
IEEE
, Piscataway, NJ, pp. 41-48.
ISBN 978-1-7281-0176-7.
https://resolver.caltech.edu/CaltechAUTHORS:20190423-124212621
Naserifar, Saber and Goddard, William A., III
(2018)
The quantum mechanics-based polarizable force field for water simulations.
Journal of Chemical Physics, 149
(17).
Art. No. 174502.
ISSN 0021-9606.
https://resolver.caltech.edu/CaltechAUTHORS:20181107-142156245
Zhou, Tingting
and
Zybin, Sergey V.
and
Goddard, William A.
et al.
(2018)
Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics.
Physical Chemistry Chemical Physics, 20
(6).
pp. 3953-3969.
ISSN 1463-9076.
https://resolver.caltech.edu/CaltechAUTHORS:20180103-092521110
Oppenheim, Julius J. and Naserifar, Saber and Goddard, William A., III
(2018)
Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements.
Journal of Physical Chemistry A, 122
(2).
pp. 639-645.
ISSN 1089-5639.
https://resolver.caltech.edu/CaltechAUTHORS:20171128-145158516
2017
Naserifar, Saber
and
Brooks, Daniel J.
and
Goddard, William A., III
et al.
(2017)
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids.
Journal of Chemical Physics, 146
(12).
Art. No. 124117.
ISSN 0021-9606.
https://resolver.caltech.edu/CaltechAUTHORS:20170410-141114724
2016
Wang, Congyue
and
Jagirdar, Preeti
and
Naserifar, Saber
et al.
(2016)
Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite.
Journal of Physical Chemistry B, 120
(7).
pp. 1273-1284.
ISSN 1520-6106.
https://resolver.caltech.edu/CaltechAUTHORS:20160301-093141397
Naserifar, Saber
and
Zybin, Sergey
and
Ye, Cai-Chao
et al.
(2016)
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, 4
(4).
pp. 1264-1276.
ISSN 2050-7488.
https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615
2015
Ye, Cai-Chao
and
An, Qi
and
Cheng, Tao
et al.
(2015)
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, 3
(22).
pp. 12044-12050.
ISSN 2050-7488.
https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208
Naserifar, Saber
and
Goddard, William A., III
and
Tsotsis, Theodore T.
et al.
(2015)
First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films.
Journal of Chemical Physics, 142
(17).
Art. No. 174703.
ISSN 0021-9606.
https://resolver.caltech.edu/CaltechAUTHORS:20150602-084307299
Naserifar, Saber
and
Tsotsis, Theodore T.
and
Goddard, William A., III
et al.
(2015)
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, 473
.
pp. 85-93.
ISSN 0376-7388.
https://resolver.caltech.edu/CaltechAUTHORS:20141219-133925852
2014
Jaramillo-Botero, Andres and Naserifar, Saber and Goddard, William A., III
(2014)
General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide.
Journal of Chemical Theory and Computation, 10
(4).
pp. 1426-1439.
ISSN 1549-9626.
https://resolver.caltech.edu/CaltechAUTHORS:20140530-093650716
2013
Naserifar, Saber
and
Liu, Lianchi
and
Goddard, William A., III
et al.
(2013)
Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field.
Journal of Physical Chemistry C, 117
(7).
pp. 3308-3319.
ISSN 1932-7447.
https://resolver.caltech.edu/CaltechAUTHORS:20130404-093840964
Naserifar, Saber
and
Goddard, William A., III
and
Liu, Lianchi
et al.
(2013)
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, 117
(7).
pp. 3320-3329.
ISSN 1932-7447.
https://resolver.caltech.edu/CaltechAUTHORS:20130401-132022120
This list was generated on Sat Jan 16 02:55:03 2021 PST.