About: From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

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About: From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions Goto Sponge NotDistinct Permalink

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rdf:type	Item
description	artículu científicu (ast) wetenschappelijk artikel (nl) наукова стаття, опублікована в травні 2015 (uk) im Mai 2015 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q58280380-8C9799D3-9115-44A3-BB65-5ECF295FF4A0
publication date	2015-05-07 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58280380-EE36AC1C-D004-45DE-9A83-6DAAEB524E74
language of work or name	English
author name string	wds:Q58280380-0E8A30D2-52AE-4418-A418-83E0CAF9AB8D wds:Q58280380-18A82288-C1D5-440B-81BA-3E82EE3B094C wds:Q58280380-1BAB0893-409F-43EA-A9A1-1BC70389521F wds:Q58280380-2757ED6B-8407-425C-B4F8-8D12BF99A532 wds:Q58280380-8DC9B26B-AF3B-4E98-9A9B-C10A5A9B92CC
author name string	Bin Zhao Hua Guo Bin Jiang Jianyi Ma Richard Dawes
rdfs:label	From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (en) From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (nl)
skos:prefLabel	From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (en) From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (nl)
name	From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (en) From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (nl)
author	wds:Q58280380-4389738F-D935-4043-84FE-1618DB694FDE wds:Q58280380-9C886FF0-F473-457B-BDC2-9C8C02B73E9F
author	Jun Li Hongwei Song
title	wds:Q58280380-EDD2A436-243C-4240-87AE-648B2E539E6A
title	From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions (en)
page(s)	wds:Q58280380-F53145EA-EAB9-4E80-947F-CFF59C5ABBE6
page(s)	4667-4687
instance of	wds:Q58280380-A792851C-DF4F-4015-8EEF-545197EAFFE6
instance of	scholarly article
main subject	wds:Q58280380-7EF84807-C0F6-48B3-B6FD-0E9847D881E7
main subject	potential energy
PubMed ID	wds:Q58280380-096C58A3-E3C2-4B7D-84F4-71B1C2F5AEDD
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/25886142
PubMed ID	25886142
published in	wds:Q58280380-AFF79FE3-9960-4096-8C85-B6B0CF70CEF4
published in	Journal of Physical Chemistry A
issue	wds:Q58280380-875B1A10-8176-42B9-972C-D7C4C06CE91A
volume	wds:Q58280380-938D4987-C5D3-49C1-9C62-4C1A78EC722B
issue	20
volume	119
DOI	wds:Q58280380-094D6936-97D0-4E4B-9DE7-EC7E61C5D075
DOI	http://dx.doi.org/10.1021/ACS.JPCA.5B02510
DOI	10.1021/ACS.JPCA.5B02510
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58280380
is cites work of	Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks. Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity. Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A' potential energy surface. An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction. Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system. Probing the rate-determining region of the potential energy surface for a prototypical ion-molecule reaction. A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O. Control of chemical reactivity by transition-state and beyond Mode specific dynamics in the H2 + SH → H + H2S reaction. An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2. Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F-H-OH]. Recent advances in quantum scattering calculations on polyatomic bimolecular reactions. Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface. Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface. State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation? Dynamics of transient species via anion photodetachment.
is cites work of	wds:Q39619270-CD5358FE-ACDC-4D14-AE30-F55DA3E2D9E5 wds:Q51251406-B75B0766-2C27-4E5E-9C3D-7AFEF3127402 wds:Q50796045-78E646EF-96DB-4A31-899A-75372FFF9A19 wds:Q50950815-41C5581A-CA00-4EE8-B3CE-216AA1403077 wds:Q62773051-E45F3A64-0CAC-42D3-A14D-125C3F7A3D03 wds:Q51290542-1B040498-23A4-4F29-90CB-E07BB648E94A wds:Q48053699-DDAF8C11-5AF0-4C6F-9226-BF644362C87C wds:Q38534868-B2F80289-A13C-4D8B-8F0C-73FC2E4BE842 wds:Q39273531-AAB2A6C3-BC66-47D0-9B35-BDA00A649062 wds:Q92100713-E0561506-4F6F-4D1A-A038-987A7926882C wds:Q46118313-DCBD4922-40B4-43E8-8B34-E2067D8208D7 wds:Q49971056-CEC0C8B0-2EE9-4BF9-9D88-558FC8559F3F wds:Q38616252-E980A166-1984-4318-BFC0-D0E3BD9DBDDB wds:Q50655912-5BCE4A78-DB3E-4B8C-9B20-E5CB8BC01934 wds:Q49561615-695545A4-503F-4C38-8BDB-ED8BEEA58BD5 wds:Q51614658-F6D8F82D-F3EE-46F3-A017-4EE4B62CF613 wds:Q50066291-D61D2253-58AD-4990-BA38-F6548545A292 wds:Q46251340-028D80BA-1EF1-4E80-BD3F-889B56EEB418 wds:Q58280316-205AA909-5CD5-4019-9397-35B8BCEB4032

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