About: Relative Energy Computations with Approximate Density Functional Theory

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scientific article published on 01 January 2007

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) article scientifique (publié 2007) (fr) наукова стаття, опублікована в червні 2007 (uk) im Jahr 2007 veröffentlichter wissenschaftlicher Artikel (de) artículu científicu espublizáu en xineru de 2007 (ast) artikull shkencor i botuar më 01 janar 2007 (sq) scientific article published on 01 January 2007 (en)
publication date	wds:Q57742971-C36EE35C-A3F7-47E0-A780-708FD07A2F19
publication date	2007-01-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57742971-5128AC55-F96B-4D35-96C9-121E019E129A
language of work or name	English
author name string	wds:Q57742971-0395498D-C6B2-414A-8753-C6B51C51D2C9
author name string	Peter R. Schreiner
rdfs:label	Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (en) Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (nl) Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (sq)
skos:prefLabel	Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (en) Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (nl) Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (sq)
name	Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (en) Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (nl) Relative Energy Computations with Approximate Density Functional Theory—A Caveat! (sq)
author	wds:Q57742971-4FD0CA5F-8CB5-430B-BC86-21F5C2D41CB9
author	Peter Schreiner
title	wds:Q57742971-20AC6FFC-4129-4FF3-9747-B76529BA9F2F
title	Relative energy computations with approximate density functional theory--a caveat! (en)
page(s)	wds:Q57742971-A34CB725-CC2C-41EF-9C37-1A5171EE2EEA
page(s)	4217-4219
instance of	wds:Q57742971-8B7737D7-90BB-4D43-AD5C-DF810762785F
instance of	scholarly article
main subject	wds:Q57742971-8618DE97-1ED0-4445-AC64-9206C8A1BC11 wds:Q57742971-9321731E-D6CC-46E8-9E73-286FBA01F885
main subject	general chemistry catalysis
PubMed ID	wds:Q57742971-9426D10F-B057-42E8-B8C5-C57C48F6FBA3
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/17525925
PubMed ID	17525925
published in	wds:Q57742971-15965FA4-BF3A-485B-8667-9EF001D1D2A3
published in	Angewandte Chemie International Edition
issue	wds:Q57742971-D9BEDEB6-80D9-42D6-8A13-F3C5AEF0309B
volume	wds:Q57742971-F1D366CD-667A-44E9-BB44-9182D8DB1062
issue	23
volume	46
DOI	wds:Q57742971-108A09C4-7DDD-4ABC-B9AD-9C8AB3C49510
DOI	http://dx.doi.org/10.1002/ANIE.200700386
DOI	10.1002/ANIE.200700386
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57742971
is cites work of	Heterolytic outer-sphere cleavage of H2 for the reduction of N2 in the coordination sphere of transition metals--a DFT study. London dispersion in molecular chemistry--reconsidering steric effects. The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria. Insight into organic reactions from the direct random phase approximation and its corrections A hierarchy of homodesmotic reactions for thermochemistry Computational studies of the role of glycopyranosyl oxacarbenium ions in glycobiology and glycochemistry Relative stability of benziporphyrin and naphthiporphyrin tautomers and the emergence of macrocyclic diatropicity. Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities Band gap tuning in nanodiamonds: first principle computational studies Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds. Topology switching in [32]heptaphyrins controlled by solvent, protonation, and meso substituents. Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle An extended multireference study of the electronic states of para-benzyne On the method-dependence of transition state asynchronicity in Diels-Alder reactions Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems Oxygen-centered hexatantalum tetradecaimido cluster complexes How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures? On the importance of the dispersion energy for the thermodynamic stability of molecules Reactivities of the prism-shaped diamondoids [1(2)3]tetramantane and [12312]hexamantane (cyclohexamantane). Computational Chemistry: The Fate of Current Methods and Future Challenges. Deracemization of a Macrocyclic 1,1′-Biisoquinoline Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals On the DFT Ground State of Crystalline Bromine and Iodine W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. Coverage dependent variation of the adsorption structure of 2-thiophenecarboxaldehyde on the Ge(100)-2 × 1 reconstructed surface Synthesis of (±) Wine Lactone and Its Analogues by a Diels-Alder Approach Computerchemie: das Schicksal aktueller Methoden und zukünftige Herausforderungen A computational investigation of sulfur-containing heterocyclic components from the anal sac secretions of Mustela species Determination of the absolute configurations of synthetic daunorubicin analogues using vibrational circular dichroism spectroscopy and density functional theory
is cites work of	wds:Q35809690-6E89C93A-4BE5-496F-9D0F-6380175D4A3E wds:Q37510057-B74A9A45-0CDE-4A52-89EF-7F1F60AF4C7D wds:Q37356214-BF593ED0-8E45-4D81-A526-D22A3F2F8EB7 wds:Q83739374-4B1F63EC-0917-49A4-9748-322A7E657AD2 wds:Q39917513-66D3C1E4-F905-4FB2-8138-8300325A7AF6 wds:Q43092978-093AC3A2-EC28-4EC8-8A19-57310218652C wds:Q47857870-6739B34F-47E0-4D8D-9E31-29393264F548 wds:Q42604788-6044F112-9BF3-4D6A-B89D-D1A81912CEB1 wds:Q57742903-275C8BC5-EA6C-462E-99D7-8ECC51A6EAEB wds:Q51851596-8A620B55-4881-48BB-810C-0E51753AA4FC wds:Q53157866-B7E7D957-6AC8-43AE-9A64-D2A25C596AF9 wds:Q92599719-16321730-4398-4325-A2CD-14CA8B97C6E0 wds:Q35159601-E2C8CA7A-BA0F-46AC-B0A9-F49AFA0155E2 wds:Q44940278-FA5A0C4E-8648-402C-AD2C-DCCEFCB9CFBF wds:Q48181196-2FFBE4A5-DE6E-410F-AF22-EA6B3B5E8797 wds:Q46833710-F5C28E92-770E-4221-96FC-670C4B7F44AD wds:Q84743088-7F163F1E-ED59-4D38-BDA9-FDC5CA320BD6 wds:Q44610267-E3FF56EA-4F13-478A-909D-34F0C265FB7E wds:Q38125920-66C29640-E906-4503-A9CC-5C625E410CD1

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