Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Saber, Naserifar"'
Publikováno v:
Physical Chemistry Chemical Physics. 25:10353-10366
Translational diffusion couples with dynamic reorganization of hydrogen-bond networks in supercooled water. The topological transformation explains the fragile-to-strong transition at around 230 K.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0018bb8bcf2277161703d21cc7c6aa2
https://doi.org/10.1039/d2cp04645h
https://doi.org/10.1039/d2cp04645h
Autor:
Sergey I. Morozov, Sergey V. Zybin, Boris V. Merinov, Young Cheol Choi, Hyea Eun Han, Seung Ha Kim, Lee Jin-Uk, Julius Oppenheim, Saber Naserifar, Jae Hyun Lee, William A. Goddard
Publikováno v:
The Journal of Physical Chemistry Letters. 10:4577-4586
Ionic liquids (ILs) are promising materials for application in a new generation of Li batteries. They can be used as electrolyte or interlayer or incorporated into other materials. ILs have the ability to form a stable solid electrochemical interface
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9929f0a3320f1d64ff869424e7052f08
https://doi.org/10.1021/acs.jpclett.9b01515
https://doi.org/10.1021/acs.jpclett.9b01515
Autor:
Saber Naserifar, Kyle D. Cummins, William A. Goddard, Youn-Geun Kim, Jack H. Baricuatro, Soonho Kwon
Electrochemical reduction of CO₂ to value-added products is an attractive strategy to address issues of increasing atmospheric CO₂ concentration. Cu is the only pure metal catalyst known to electrochemically convert CO₂ to appreciable amounts o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a45990f516dcfaf7c874bf1c43687e15
https://resolver.caltech.edu/CaltechAUTHORS:20210225-152852499
https://resolver.caltech.edu/CaltechAUTHORS:20210225-152852499
Summary To develop new generations of electrocatalysts, we need the accuracy of full explicit solvent quantum mechanics (QM) for practical-sized nanoparticles and catalysts. To do this, we start with the RexPoN reactive force field that provides high
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3028c58292e6ea513958d05ddc35eb6
https://resolver.caltech.edu/CaltechAUTHORS:20201204-185233484
https://resolver.caltech.edu/CaltechAUTHORS:20201204-185233484
Autor:
Boris V, Merinov, Saber, Naserifar, Sergey V, Zybin, Sergey, Morozov, William A, Goddard, Jinuk, Lee, Jae Hyun, Lee, Hyea Eun, Han, Young Cheol, Choi, Seung Ha, Kim
Publikováno v:
The Journal of chemical physics. 152(3)
We previously reported comprehensive density functional theory-molecular dynamics (DFT-MD) at 400 K to determine the composition and structure of the solid electrolyte interface (SEI) between a Li anode and [Pyr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::104b94b1b419b4305be91c822b54e589
https://pubmed.ncbi.nlm.nih.gov/31968966
https://pubmed.ncbi.nlm.nih.gov/31968966
Publikováno v:
SSRN Electronic Journal.
To develop new generations of electrocatalysts required for energy and environmental sustainability, we need the accuracy of full solvent quantum mechanics (QM) (free energy barriers to 0.05 eV, onset potentials to 0.05 V) but for practical sized nan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::466526d12c49830a8bd121c17d027f80
https://doi.org/10.2139/ssrn.3608390
https://doi.org/10.2139/ssrn.3608390
Publikováno v:
The Journal of Physical Chemistry A. 122:9350-9358
The polarizable charge equilibration (PQEq) method was developed to provide a simple but accurate description of the electrostatic interactions and polarization effects in materials. Previously, we optimized four parameters per element for the main g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eedf255062aa677701cb20e2163fe62f
https://doi.org/10.1021/acs.jpca.8b07290
https://doi.org/10.1021/acs.jpca.8b07290
Autor:
Tao Cheng, Fenglei Huang, Andres Jaramillo-Botero, Sergey V. Zybin, Saber Naserifar, William A. Goddard, Tingting Zhou
Publikováno v:
Physical Chemistry Chemical Physics. 20:3953-3969
The development of new energetic materials (EMs) with improved detonation performance but low sensitivity and environmental impact is of considerable importance for applications in civilian and military fields. Often new designs are difficult to synt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc6755592661a140da12d51037f487d2
https://doi.org/10.1039/c7cp07321f
https://doi.org/10.1039/c7cp07321f
Autor:
William A. Goddard, Saber Naserifar, Mohamed Rizk, Hao Yang, Sergey V. Zybin, Tingting Zhou, Julius Oppenheim
Molecular dynamics simulations require accurate force fields (FFs) to describe the physical and chemical properties of complex materials and systems. FF parameters for valence interactions can be determined from high-quality Quantum Mechanical (QM) c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::320b0323d936a2fd85a59c201266d3ba
https://resolver.caltech.edu/CaltechAUTHORS:20191023-085026382
https://resolver.caltech.edu/CaltechAUTHORS:20191023-085026382
Autor:
William A. Goddard, Saber Naserifar
Publikováno v:
The journal of physical chemistry letters. 10(20)
Puzzling anomalous properties of water are drastically enhanced in the supercooled region. However, the nature of these anomalies is not known. We report here molecular dynamics simulations using the RexPoN force field from 298 to 200 K along the 1 a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91ab1ffb8043637bd1bff8b75828b241
https://pubmed.ncbi.nlm.nih.gov/31560560
https://pubmed.ncbi.nlm.nih.gov/31560560