Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Itai Leven"'
Autor:
Xingyi Guan, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon, Teresa Head-Gordon
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-7 (2022)
Measurement(s) ab initio energies and forces of hydrogen combustion Technology Type(s) density functional theory • ab initio molecular dynamics • normal modes Factor Type(s) cartesian coordinates
Externí odkaz:
https://doaj.org/article/55f05403903645dfa2269feb1f613dfd
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-8 (2022)
Theoretical studies of the air-water interface of a water droplet show a wide distribution of strong electric fields at the surface that can make or break chemical bonds to accelerate chemical reactions over the bulk water phase.
Externí odkaz:
https://doaj.org/article/02dbdcad23c748d3baaafa3950fc7b5d
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields
Autor:
Adri C. T. van Duin, Jamil Hossain, Songchen Tan, Hongxia Hao, Benjamin Evangelisti, Jason Koski, Xingyi Guan, Katheryn A. Penrod, Hasan Metin Aktulga, Itai Leven, Teresa Head-Gordon, Stan Gerald Moore, Mahbubul Islam, Dooman Akbarian
Publikováno v:
Journal of Chemical Theory and Computation. 17:3237-3251
Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However, classically accounting for chemical reactivity often comes at the expense of accuracy and transfe
Publikováno v:
Nature communications, vol 13, iss 1
Nature Communications, Vol 13, Iss 1, Pp 1-8 (2022)
Nature Communications
Nature Communications, Vol 13, Iss 1, Pp 1-8 (2022)
Nature Communications
Reaction rates of common organic reactions have been reported to increase by one to six orders of magnitude in aqueous microdroplets compared to bulk solution, but the reasons for the rate acceleration are poorly understood. Using a coarse-grained el
Autor:
Jagna Witek, Joseph P. Heindel, Xingyi Guan, Itai Leven, Hongxia Hao, Pavithra Naullage, Allen LaCour, Selim Sami, M. F. S. J. Menger, D. Vale Cofer-Shabica, Eric Berquist, Shirin Faraji, Evgeny Epifanovsky, Teresa Head-Gordon
We present a new software package called M-Chem that is designed from scratch in C++ and parallelised on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41f852605010334275852288c8810c57
Publikováno v:
Nature nanotechnology
11 (2016): 1082–1086. doi:10.1038/NNANO.2016.151
info:cnr-pdr/source/autori:Leven, Itai; Guerra, Roberto; Vanossi, Andrea; Tosatti, Erio; Hod, Oded/titolo:Multiwalled nanotube faceting unravelled/doi:10.1038%2FNNANO.2016.151/rivista:Nature nanotechnology (Print)/anno:2016/pagina_da:1082/pagina_a:1086/intervallo_pagine:1082–1086/volume:11
11 (2016): 1082–1086. doi:10.1038/NNANO.2016.151
info:cnr-pdr/source/autori:Leven, Itai; Guerra, Roberto; Vanossi, Andrea; Tosatti, Erio; Hod, Oded/titolo:Multiwalled nanotube faceting unravelled/doi:10.1038%2FNNANO.2016.151/rivista:Nature nanotechnology (Print)/anno:2016/pagina_da:1082/pagina_a:1086/intervallo_pagine:1082–1086/volume:11
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces their mechan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::169169053ef6aab1dada8df8b3544fe5
Publikováno v:
Journal of Chemical Theory and Computation. 16:5991-5998
We present a new stochastic extended Lagrangian molecular dynamics solution to charge equilibration that eliminates self-consistent field (SCF) calculations, thus eliminating the computational bottleneck in solving the charge distribution with standa
Autor:
Teresa Head-Gordon, Maximilian Rüttermann, Itai Leven, Hongxia Hao, Hanna Wirtz, Ellen M. Adams, Martina Havenith
Publikováno v:
Angewandte Chemie (International ed. in English), vol 60, iss 48
The properties of the water network in concentrated HCl acid pools in nanometer-sized reverse nonionic micelles were probed with TeraHertz absorption, dielectric relaxation spectroscopy, and reactive force field simulations capable of describing prot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16103299bd1996b60a83ac0b25465afe
https://escholarship.org/uc/item/8w6053px
https://escholarship.org/uc/item/8w6053px
Publikováno v:
Journal of chemical information and modeling. 61(9)
The electrostatic potential (ESP) is a powerful property for understanding and predicting electrostatic charge distributions that drive interactions between molecules. In this study, we compare various charge partitioning schemes including fitted cha
Autor:
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable latent force vectors, and physics-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d68aa9379bbb34a8b31537146696e765
http://arxiv.org/abs/2108.02913
http://arxiv.org/abs/2108.02913