About: Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

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scholarly article by Jan Řezáč et al published 2008 in Collection of Czechoslovak Chemical Communications

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rdf:type	Item
description	wetenschappelijk artikel (nl) article scientifique publié en 2008 (fr) наукова стаття, опублікована у 2008 (uk) im Jahr 2008 veröffentlichter wissenschaftlicher Artikel (de) scholarly article by Jan Řezáč et al published 2008 in Collection of Czechoslovak Chemical Communications (en)
publication date	wds:Q56878955-E72039FD-93B7-4345-95B5-027261201CF0
publication date	2008-01-01 00:00:00Z (xsd:dateTime)
author name string	wds:Q56878955-16E219A1-7B0C-4A42-BDC1-9C5BFB430D19 wds:Q56878955-51C66841-E27B-4629-9001-7457AD3D075B wds:Q56878955-8E1186AF-1C2E-4636-8390-777531057545 wds:Q56878955-C779E038-08D2-4940-BDE4-70183D3734BA wds:Q56878955-D1DC0F2A-D508-4D51-A11C-3EB20BC3D00E
author name string	Petr Jurečka Haydee Valdes Kevin E. Riley Kristýna Pluháčková Tomáš Řezáč
rdfs:label	Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (nl) Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples (en)
skos:prefLabel	Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (nl) Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples (en)
name	Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (nl) Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples (en)
author	wds:Q56878955-0873981B-D80F-4C93-A822-D295D4AAD88A wds:Q56878955-0CDEA6B4-3C49-4CB7-8128-48B06D11D3A9 wds:Q56878955-6A170F3E-82E2-4905-9636-2B31873DC5BE wds:Q56878955-8A521B58-E0DD-47FC-851C-9E8F6D617EEA wds:Q56878955-D3F3709A-8840-41B7-8628-6FBF8D842E89 wds:Q56878955-E7EEA95E-78CB-4FE7-B43D-ECB661093C69
author	Karel Berka Jiří Vondrášek Pavel Hobza Jan Řezáč Michal Pitoňák Jiri Cerny
title	wds:Q56878955-CF885F7E-0C69-4906-9968-A0DA410BEF08
title	Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples (en)
page(s)	wds:Q56878955-F5FA20EF-5552-4F4D-8D3B-F9B6CEA5B6C2
page(s)	1261-1270
instance of	wds:Q56878955-DA70E9E7-CF8C-4BBF-A9B6-BA1DDABE43E6
instance of	scholarly article
main subject	wds:Q56878955-55D411A5-7B8A-4EFE-BEC3-ED8F59AF9882 wds:Q56878955-8B2B6525-DBFD-4A16-B019-9FDF667E3563
main subject	general chemistry database
published in	wds:Q56878955-597873D4-BB5A-4353-8A62-705660C8D174
published in	Collection of Czechoslovak Chemical Communications
issue	wds:Q56878955-49341751-0306-433D-B169-C8163037D6A9
volume	wds:Q56878955-A5081646-724E-4F07-9ABF-A90B2A4C25DE
issue	10
volume	73
DOI	wds:Q56878955-76A4A453-3D4E-4B1A-841E-60687B5FCADB
DOI	http://dx.doi.org/10.1135/CCCC20081261
DOI	10.1135/CCCC20081261
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q56878955
is cites work of	Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age Nucleic acid reactivity: challenges for next-generation semiempirical quantum models Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data Structural studies of biomolecules in the gas phase by chirped-pulse Fourier transform microwave spectroscopy Accuracy issues involved in modeling in vivo protein structures using PM7. Subsystem-DFT potential-energy curves for weakly interacting systems The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+. The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. The calculation of intermolecular interaction energies Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. Discovering the stacking landscape of a pyridine-pyridine system. Dispersion Interactions and the Stability of Amine Dimers Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis Linear-scaling symmetry-adapted perturbation theory with scaled dispersion. Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions RNABP COGEST: a resource for investigating functional RNAs Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes. Computational exploration of the reaction mechanism of the Cu(+)-catalysed synthesis of indoles from N-aryl enaminones Retro operation on the Trp-cage miniprotein sequence produces an unstructured molecule capable of folding similar to the original only upon 2,2,2-trifluoroethanol addition. A systematic method for analysing the protein hydration structure of T4 lysozyme Compressed representation of dispersion interactions and long-range electronic correlations.
is cites work of	wds:Q58176497-C165D7D8-6A47-487D-8C81-E043AA9C6826 wds:Q33396491-8A334019-362A-44A9-95D1-5A777AB9415C wds:Q41654810-803EEFBE-6F0B-42CE-8737-C96DD6AAB5D6 wds:Q38631348-D1F8258E-8D2D-43B7-83ED-771874602A40 wds:Q57564815-1E29EABD-16C6-413C-87A2-3BA0B341BF72 wds:Q47565726-FDDF5109-F8DA-4586-96F5-2FDCA13C9B78 wds:Q57250392-CC110BB5-A769-4000-8787-0C6BCCE58EF0 wds:Q58176462-7477C1B6-27F1-4A52-B127-A497B8C29550 wds:Q58738493-FE633D2C-C431-49B9-88D1-EA8C8F1E2009

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