Semiempirical hybrid density functional with perturbative second-order correlation.
about
Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesisCharacterization of the divalent metal binding site of bacterial polysaccharide deacetylase using crystallography and quantum chemical calculationsEvolution of DFT studies in view of a scientometric perspectiveHeats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresEffect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT StudyThe nature of inter- and intramolecular interactions in F2OXe(…)HX (X= F, Cl, Br, I) complexesQuadruple bonding in C2 and analogous eight-valence electron speciesAccurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution.A mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage.Peptide-based carbohydrate receptors.Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.A unified set of experimental organometallic data used to evaluate modern theoretical methods.Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.Nucleophilic water attack is not a possible mechanism for O-O bond formation in photosystem IIIntegration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of FunctionalsFailure processes in embedded monolayer graphene under axial compression.Arenium ions are not obligatory intermediates in electrophilic aromatic substitution.Influence of sequential guanidinium methylation on the energetics of the guanidinium...guanine dimer and guanidinium...guanine...cytosine trimer: implications for the control of protein...DNA interactions by arginine methyltransferases.Formation and dynamics of van der Waals molecules in buffer-gas traps.Electron affinities and ionisation potentials for atoms via "benchmark" tdDFT calculations with and without exchange kernels.Cu,Zn-superoxide dismutase without Zn is folded but catalytically inactive.A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.Indolyne experimental and computational studies: synthetic applications and origins of selectivities of nucleophilic additions.NCO(-), a key fragment upon dissociative electron attachment and electron transfer to pyrimidine bases: site selectivity for a slow decay process.Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energiesDensity functional theory and hydrogen bonds: are we there yet?Regioselectivity of H cluster oxidation.A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.Photoisomerization action spectroscopy: flicking the protonated merocyanine-spiropyran switch in the gas phase.Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.A computationally efficient double hybrid density functional based on the random phase approximation.Novel Two-Dimensional Mechano-Electric Generators and Sensors Based on Transition Metal Dichalcogenides.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorThe multiple roles of histidine in protein interactions.Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan.
P2860
Q27677831-E9C60540-1D3B-41F5-A3EA-0A6D7233A44BQ27687987-C7A52B4E-BC09-4417-A765-2D3440675380Q27902323-84A39F56-DCC1-4747-A4CD-FCFD8164FA67Q28263822-FCFAC4AA-57BC-4E44-A479-723B56D8E756Q28596051-2A6B971E-4074-4C19-B2BC-E3E65FCBCA12Q28833587-D9DA7886-FBD7-481C-8D90-FA3B166D79D7Q30048945-51CDD2FE-CAE6-40A1-A017-ECCA068185A0Q30588373-A8DBE81D-0E20-4471-970F-2C2F64D5E118Q30709236-1E59E4A1-CB7B-4A73-A602-08C6B7EA5324Q30787851-2329B2F7-A0A4-4197-8BA5-00A14FF79C51Q31108185-C8D4D907-C5D4-4473-9C66-E88372DD0AE7Q31118770-11D71E7A-138E-4CFE-AA8B-9BE208085D04Q33485433-883F1FF5-5701-4A52-AB18-566FEFDEEFADQ33719319-24BA90E8-A119-486C-B9F8-DD1B33A71797Q33733572-155EE960-C289-47CF-9678-9ACA9C1C068FQ33741755-759C1140-3851-4986-A007-E58F26AD3063Q33925915-16DB7E11-400F-4DEC-A3AF-CC9995BD4394Q34090472-D95B95F8-6949-438B-B767-F17CBA31C3C0Q34205413-68728FA0-54A8-44EB-87F8-A7B6AFF0F1F7Q34539161-7EC7BF46-5BF8-4E0C-AD73-CDECE27AA9E5Q34647281-7CDAB9EA-AA21-4B01-83E0-CA8EEBE69602Q34775154-75367CB3-0435-45EA-96DF-038169EC7586Q34788171-EC092A21-A7DC-40CA-829B-83D117B32472Q34991313-74B1E8A4-CFDF-4BFF-A467-D976F196C8BAQ35508113-B7FC0A73-63CA-4E4C-AC95-5AC2D7A35F13Q35562600-C1092352-8538-4759-B6C3-A03134CC3594Q35615181-550B1508-C8FF-48B2-8089-3D937EDA8F79Q35647586-70F77181-8097-4C4B-BC2B-B81C2D272CC1Q35648972-37924AD6-68FA-43A7-BE51-82B4AA36B3FDQ35705798-893BD884-F9F5-43E1-B893-3F9C5D1D5F34Q35740507-1F5B861A-C60D-4EC8-8824-1B3CA2E31A04Q35857030-95A584D3-8AB1-4CE2-83F3-BABB89D27FB5Q35875798-AB487E79-D7B5-4621-9A5D-B00FC791255FQ35913352-ED2F2AD8-FBF3-4F49-BF11-17AA4FCF62C5Q36159370-C3527030-D081-4C9E-B40E-575AA8CDC6B8Q36181582-989FBBA5-4967-4598-B9D6-5074D6CBB235Q36335358-C87285C0-97DA-4C1C-968F-6EF28E876237Q36689701-68180A72-BB2F-46F4-86D6-634135D44BD5Q36742088-B38A0CD1-4B9E-4CEF-B4C1-D45BB7BDAE5CQ36868028-F6D32817-6BC0-41E1-B1E5-5A0AE3A029B5
P2860
Semiempirical hybrid density functional with perturbative second-order correlation.
description
2006 nî lūn-bûn
@nan
2006 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Semiempirical hybrid density functional with perturbative second-order correlation.
@ast
Semiempirical hybrid density functional with perturbative second-order correlation.
@en
Semiempirical hybrid density functional with perturbative second-order correlation.
@nl
type
label
Semiempirical hybrid density functional with perturbative second-order correlation.
@ast
Semiempirical hybrid density functional with perturbative second-order correlation.
@en
Semiempirical hybrid density functional with perturbative second-order correlation.
@nl
prefLabel
Semiempirical hybrid density functional with perturbative second-order correlation.
@ast
Semiempirical hybrid density functional with perturbative second-order correlation.
@en
Semiempirical hybrid density functional with perturbative second-order correlation.
@nl
P356
P1476
Semiempirical hybrid density functional with perturbative second-order correlation.
@en
P2093
Stefan Grimme
P304
P356
10.1063/1.2148954
P407
P577
2006-01-01T00:00:00Z