About: Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

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scientific article published on 01 July 2009

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rdf:type	Item
description	wetenschappelijk artikel (nl) article scientifique publié en 2009 (fr) наукова стаття, опублікована в липні 2009 (uk) im Juli 2009 veröffentlichter wissenschaftlicher Artikel (de) artículu científicu espublizáu en xunetu de 2009 (ast) scientific article published on 01 July 2009 (en)
publication date	wds:Q59276372-DBA91F02-3589-4D84-B983-5823368DF95D
publication date	2009-07-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q59276372-FCEDF42E-F745-43E1-8E21-DB701DAAB5A7
language of work or name	English
cites work	wds:Q59276372-092BFBD2-0A0E-4CBB-A4C8-EDF4DCAF6D5C wds:Q59276372-19A22E8F-A145-4062-88ED-FB4FD63786E7 wds:Q59276372-30A5E7B3-2A1B-4A4E-8447-48464A5B6461 wds:Q59276372-32D69A14-4E9C-4C25-A30C-22A8EA95D5BF wds:Q59276372-3A9AE0D2-66AF-40F8-9D9B-89DCDA8D0403 wds:Q59276372-41162C41-3933-4937-8049-98E84B3ECBE0 wds:Q59276372-43B14742-E846-4B90-8E6A-DD29D3FFB549 wds:Q59276372-5B099AF0-8CFD-4017-8A64-DA9DB383770C wds:Q59276372-5E05B306-156E-48C8-97E4-B6E0F06DC689 wds:Q59276372-7125A2A0-4F13-462D-95EA-D426682384CE wds:Q59276372-80C20E63-E9D6-4969-9FDE-0852B6121ED0 wds:Q59276372-8CBAE6B8-F236-4A6C-A905-3FAD036F24E2 wds:Q59276372-9CCE1BB6-150E-4C62-8C24-8ABE3892533D wds:Q59276372-A5B9D22B-6BC1-438F-811F-8ACA156F3A01 wds:Q59276372-A68C9259-BF8B-443D-9716-F1EC71A38D65 wds:Q59276372-A953A84D-7F2F-4CB3-A3E8-B2CCB7628C48 wds:Q59276372-B30F4185-2E79-4420-9110-D63F61EE2619 wds:Q59276372-B9E024DA-3F2D-41CA-9DBA-EB612982A1A2 wds:Q59276372-C037B1A5-AF4C-4F33-9DC4-8E99564D24D1 wds:Q59276372-DDD56887-EB4F-4C31-A585-6EC3BFE6F699 wds:Q59276372-EA2A4F6C-B7B7-4ECA-80B0-BDCB8303DDD8 wds:Q59276372-FD6EBD0A-BAB6-4BE2-95C2-37C0854530C6
cites work	The prediction of molecular equilibrium structures by the standard electronic wave functions Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions General orbital invariant MP2-F12 theory. Basis-set convergence in correlated calculations on Ne, N2, and H2O Ab initio potential energy and dipole moment surfaces of (H2O)2. Hydrogen bonded OH-stretching vibration in the water dimer. Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer Molecular Electronic-Structure Theory Radical-molecule complexes: changing our perspective on the molecular mechanisms of radical-molecule reactions and their impact on atmospheric chemistry Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets Effects of basis set superposition error on optimized geometries and complexation energies of organo-alkali metal cation complexes Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods Counterpoise-corrected potential energy surfaces of simple H-bonded systems Microwave and tunable far‐infrared laser spectroscopy of the ammonia–water dimer Radical-water complexes in Earth's atmosphere. Counterpoise corrected geometries of hydrated complexes Phenol vs Water Molecule Interacting with Various Molecules: σ-type, π-type, and χ-type Hydrogen Bonds, Interaction Energies, and Their Energy Components Calculated electronic transitions of the water ammonia complex
author name string	wds:Q59276372-49C1B599-2F10-4687-B0BC-86B8B29EF8BD
author name string	Joseph R. Lane
rdfs:label	Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (en) Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (nl)
skos:prefLabel	Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (en) Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (nl)
name	Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (en) Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (nl)
author	wds:Q59276372-0E26C25A-B170-41F1-A418-961A5C5CCEE0 wds:Q59276372-43BDAD79-FD42-40CA-9C62-AC953F26970E wds:Q59276372-CA153D8C-0389-4334-A7DD-F7A8F795A9D2
author	Joseph R. Lane Henrik G Kjaergaard
title	wds:Q59276372-A20B983F-6C22-48E8-88FA-7CC6A494BB0E
title	Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes (en)
page(s)	wds:Q59276372-B9692EEF-7814-4D37-B732-AB6FF244DFB2
page(s)	034307
instance of	wds:Q59276372-2C22EEA1-1152-4434-BB1C-4A67604051F1
instance of	scholarly article
PubMed ID	wds:Q59276372-0DC9D38D-B739-41B8-8019-B7083BC358D7
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/19624197
PubMed ID	19624197
published in	wds:Q59276372-7D67881A-03F0-40BA-88D3-F6E8953BFB16
published in	Journal of Chemical Physics
issue	wds:Q59276372-CA4B6EDC-E49E-4B3D-999D-1B1F98E723C8
volume	wds:Q59276372-BBFC4661-C94A-46EC-B33B-6FA06D39C4B0
issue	3
volume	131
DOI	wds:Q59276372-7D35A60D-CF37-40CE-AAB4-3CDA9E447AC7
DOI	http://dx.doi.org/10.1063/1.3159672
DOI	10.1063/1.3159672
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q59276372
is cites work of	Spectrum and infrared intensities of OH-stretching bands of water dimers Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory Intramolecular OH···π interactions in alkenols and alkynols XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods Communication: determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density. Identification of the dimethylamine-trimethylamine complex in the gas phase Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies. Basis set limit coupled-cluster studies of hydrogen-bonded systems The Volumetric Source Function: Looking Inside van der Waals Interactions

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