| General multiobjective force field optimization framework, with application to reactive force fields for silicon carbide A Jaramillo-Botero, S Naserifar, WA Goddard III Journal of Chemical Theory and Computation 10 (4), 1426-1439, 2014 | 113 | 2014 |
| Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids S Naserifar, DJ Brooks, WA Goddard III, V Cvicek The Journal of chemical physics 146 (12), 124117, 2017 | 50 | 2017 |
| Toward a process-based molecular model of SiC membranes. 1. Development of a reactive force field S Naserifar, L Liu, WA Goddard III, TT Tsotsis, M Sahimi The Journal of Physical Chemistry C 117 (7), 3308-3319, 2013 | 41 | 2013 |
| Toward a process-based molecular model of SiC membranes. 1. Development of a reactive force field S Naserifar, L Liu, WA Goddard III, TT Tsotsis, M Sahimi The Journal of Physical Chemistry C 117 (7), 3308-3319, 2013 | 41 | 2013 |
| Liquid water is a dynamic polydisperse branched polymer S Naserifar, WA Goddard III Proceedings of the National Academy of Sciences 116 (6), 1998-2003, 2019 | 40 | 2019 |
| Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations BV Merinov, SV Zybin, S Naserifar, S Morozov, J Oppenheim, ... The Journal of Physical Chemistry Letters 10 (16), 4577-4586, 2019 | 27 | 2019 |
| Toward a process-based molecular model of SiC membranes. 2. Reactive dynamics simulation of the pyrolysis of polymer precursor to form amorphous SiC S Naserifar, WA Goddard III, L Liu, TT Tsotsis, M Sahimi The Journal of Physical Chemistry C 117 (7), 3320-3329, 2013 | 27 | 2013 |
| The quantum mechanics-based polarizable force field for water simulations S Naserifar, WA Goddard III The Journal of chemical physics 149 (17), 174502, 2018 | 26 | 2018 |
| Artificial intelligence and QM/MM with a polarizable reactive force field for next-generation electrocatalysts S Naserifar, Y Chen, S Kwon, H Xiao, WA Goddard III Matter 4 (1), 195-216, 2021 | 25 | 2021 |
| Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems S Naserifar, JJ Oppenheim, H Yang, T Zhou, S Zybin, M Rizk, ... The Journal of Chemical Physics 151 (15), 154111, 2019 | 19 | 2019 |
| Molecular simulation study of gas solubility and diffusion in a polymer-boron nitride nanotube composite C Wang, P Jagirdar, S Naserifar, M Sahimi The Journal of Physical Chemistry B 120 (7), 1273-1284, 2016 | 17 | 2016 |
| Predicted detonation properties at the Chapman–Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics T Zhou, SV Zybin, WA Goddard, T Cheng, S Naserifar, A Jaramillo-Botero, ... Physical Chemistry Chemical Physics 20 (6), 3953-3969, 2018 | 16 | 2018 |
| 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 … S Naserifar, S Zybin, CC Ye, WA Goddard III Journal of Materials Chemistry A 4 (4), 1264-1276, 2016 | 16 | 2016 |
| 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 … CC Ye, Q An, T Cheng, S Zybin, S Naserifar, XH Ju, WA Goddard III Journal of Materials Chemistry A 3 (22), 12044-12050, 2015 | 16 | 2015 |
| 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 JJ Oppenheim, S Naserifar, WA Goddard III The Journal of Physical Chemistry A 122 (2), 639-645, 2017 | 15 | 2017 |
| 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 S Naserifar, TT Tsotsis, WA Goddard III, M Sahimi Journal of membrane science 473, 85-93, 2015 | 14 | 2015 |
| Polarizable charge equilibration model for transition-metal elements S Kwon, S Naserifar, HM Lee, WA Goddard III The Journal of Physical Chemistry A 122 (48), 9350-9358, 2018 | 12 | 2018 |
| Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations BV Merinov, S Naserifar, SV Zybin, S Morozov, WA Goddard III, J Lee, ... The Journal of Chemical Physics 152 (3), 031101, 2020 | 11 | 2020 |
| First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films S Naserifar, WA Goddard III, TT Tsotsis, M Sahimi The Journal of Chemical Physics 142 (17), 174703, 2015 | 11 | 2015 |
| Anomalies in Supercooled Water at~ 230 K Arise from a 1D Polymer to 2D Network Topological Transformation S Naserifar, WA Goddard The Journal of Physical Chemistry Letters, 2019 | 9 | 2019 |
Masoud Nazarian-SamaniDepartment of Materials Science and Engineering, Yonsei UniversityVerified email at yonsei.ac.kr
