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Items: 12

1.

Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds.

Naserifar S, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Sep 10. pii: 201913076. doi: 10.1073/pnas.1913076116. [Epub ahead of print] No abstract available.

PMID:
31506354
2.

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

Merinov BV, Zybin SV, Naserifar S, Morozov S, Oppenheim J, Goddard WA 3rd, Lee J, Lee JH, Han HE, Choi YC, Kim SH.

J Phys Chem Lett. 2019 Aug 15;10(16):4577-4586. doi: 10.1021/acs.jpclett.9b01515. Epub 2019 Jul 31.

PMID:
31344329
3.

Liquid water is a dynamic polydisperse branched polymer.

Naserifar S, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Feb 5;116(6):1998-2003. doi: 10.1073/pnas.1817383116. Epub 2019 Jan 24.

4.

Polarizable Charge Equilibration Model for Transition-Metal Elements.

Kwon S, Naserifar S, Lee HM, Goddard WA 3rd.

J Phys Chem A. 2018 Dec 6;122(48):9350-9358. doi: 10.1021/acs.jpca.8b07290. Epub 2018 Nov 19.

PMID:
30412403
5.

The quantum mechanics-based polarizable force field for water simulations.

Naserifar S, Goddard WA 3rd.

J Chem Phys. 2018 Nov 7;149(17):174502. doi: 10.1063/1.5042658.

PMID:
30409008
6.

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

Cheng T, Jaramillo-Botero A, An Q, Ilyin DV, Naserifar S, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Sep 10;116(37):18193-18201. doi: 10.1073/pnas.1800035115. Epub 2018 Aug 3.

PMID:
30076227
7.

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

Zhou T, Zybin SV, Goddard WA, Cheng T, Naserifar S, Jaramillo-Botero A, Huang F.

Phys Chem Chem Phys. 2018 Feb 7;20(6):3953-3969. doi: 10.1039/c7cp07321f.

PMID:
29367992
8.

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.

Oppenheim JJ, Naserifar S, Goddard WA III.

J Phys Chem A. 2018 Jan 18;122(2):639-645. doi: 10.1021/acs.jpca.7b06612. Epub 2018 Jan 8.

PMID:
29182281
9.

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

Naserifar S, Brooks DJ, Goddard WA 3rd, Cvicek V.

J Chem Phys. 2017 Mar 28;146(12):124117. doi: 10.1063/1.4978891.

PMID:
28388118
10.

Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite.

Wang C, Jagirdar P, Naserifar S, Sahimi M.

J Phys Chem B. 2016 Feb 25;120(7):1273-84. doi: 10.1021/acs.jpcb.5b10493. Epub 2016 Feb 15.

PMID:
26840245
11.

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

Naserifar S, Goddard WA 3rd, Tsotsis TT, Sahimi M.

J Chem Phys. 2015 May 7;142(17):174703. doi: 10.1063/1.4919797.

PMID:
25956112
12.

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

Jaramillo-Botero A, Naserifar S, Goddard WA 3rd.

J Chem Theory Comput. 2014 Apr 8;10(4):1426-39. doi: 10.1021/ct5001044. Epub 2014 Mar 28.

PMID:
26580361

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