Items where Person is "Naserifar-S"

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 Oppenheim, Julius J. and Yang, Hao et al. (2019) Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. Journal of Chemical Physics, 151 (15). Art. No. 154111. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20191023-085026382

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