about
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresThe correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methodsTheoretical study for the reaction of CH(3)CN with O((3)P).On the thermodynamic equilibrium between (R)-2-hydroxyacyl-CoA and 2-enoyl-CoA.Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes-An Experimental and Theoretical Perspective.Computational chemistry: a useful (sometimes mandatory) tool in mass spectrometry studies.Nucleophilic aromatic substitution reactions of 1,2-dihydro-1,2-azaborine.Comparison of the performance of exact-exchange-based density functional methods.Boron-substituted 1,3-dihydro-1,3-azaborines: synthesis, structure, and evaluation of aromaticity.Computational electrochemistry: prediction of liquid-phase reduction potentials.Combined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran.Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA.G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements.Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene.Electron impact ionization of furanose alcohols.Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O2).Design of exchange-correlation functionals through the correlation factor approach.Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices.Selectivity in the addition reactions of organometallic reagents to aziridine-2-carboxaldehydes: the effects of protecting groups and substitution patterns.Derivatives of cysteine related to the thiosulfate metabolism of sulfur bacteria by the multi-enzyme complex "Sox"-studied by B3LYP-PCM and G3X(MP2) calculations.Real-time measurement of peroxyacetyl nitrate using selected ion flow tube mass spectrometry.Probing royal demolition explosive (1,3,5-trinitro-1,3,5-triazocyclohexane) by low-energy electrons: Strong dissociative electron attachment near 0 eV.The optical activity of carvone: a theoretical and experimental investigation.The thermal decomposition of thiirane: a mechanistic study by ab initio MO theory.Polysulfide chemistry in sodium-sulfur batteries and related systems--a computational study by G3X(MP2) and PCM calculations.Reactions of CH(3)CHO(.+) and of CH(3)COH(.+) with water upon Fourier transform ion cyclotron resonance conditions.Electron attachment and detachment: electron affinities of isomers of trifluoromethylbenzonitrile.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.Stereoisomers of hydroxymethanes: Probing structural and spectroscopic features upon substitution.Ab Initio and DFT Studies on CO2 Interacting with Zn(q+)-Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models.On the Lewis acidic character of bis(salicylaldiminato)zinc(ii) Schiff-base complexes: a computational and experimental investigation on a series of compounds varying the bridging diimine.Relationship between Electron Affinity and Half-Wave Reduction Potential: A Theoretical Study on Cyclic Electron-Acceptor Compounds.Mechanistic and kinetic study of the CH3CO + O2 reaction.G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods.Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study.Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method.Threshold collision-induced dissociation and theoretical study of protonated azobenzene.High-Field NMR Spectroscopy Reveals Aromaticity-Modulated Hydrogen Bonding in Heterocycles.
P2860
Q28263822-A8043E5A-6256-4E28-8262-B887485B3EA3Q28303384-0BCFC9BE-1375-4F40-BD20-55FC3B1D7313Q33445166-A36B6314-E5D0-443C-A36C-012E758CD435Q33533868-7C2D2D45-9422-417B-83CE-1E9EF7EAB898Q34228661-26C7212F-85BE-4654-B5F0-3C5A4DE12F86Q34522347-B98936D0-8CAC-4A08-8174-2B763C25B6A6Q36219987-1B91320D-B676-45F6-8C03-A1DD23A29228Q36300588-8B8A3490-F893-4817-9567-784962B4B60BQ37268994-69DC36EE-E409-453E-ABD8-5213DD7DCA5AQ38222647-D8906481-238F-4BEC-9364-80DDFC3BD287Q39107830-A705AF0D-CAA3-4237-BB19-3CA4741FE675Q39505156-7EDCFE96-1146-436D-A483-336512CAC1F3Q39718068-12628906-0F43-4036-B93B-424D74E4A782Q39905814-1917F7E1-8C09-4CFB-908F-E77CDB1258B2Q39924282-DDF8BCCC-6BCA-4BC2-B176-5E37B79C2554Q40185176-E464957E-38FA-43AB-83C3-9A71312BD32BQ40426028-DF111EB2-D4A2-47C8-AC79-A5934A4021A7Q40843635-28BA96BC-6434-4689-9A3E-08A79EC131FFQ41950187-62959204-DAEC-4B89-B93F-DC24D3B76287Q43196928-3D06479E-A230-4976-9457-E9B2B73B7229Q43202374-7A7542B1-4C74-4734-BF6E-F341AAF37887Q43260868-51A4179D-751E-48C7-90A3-B250084CBADEQ43445016-D5524E56-804A-4A49-9BE5-82AA18F9AE5CQ43873357-6766627A-210E-4421-A8B9-43DAAE888551Q44451586-1314EA34-A5C9-4341-8784-AF813D704FA8Q44562320-765617E4-4E7A-4FA4-9245-83CF86F1D336Q45154341-438D6799-5360-456F-A6D8-7659F96C0835Q45784879-86C6AF76-4490-4883-8CC8-4FCFB58A7888Q46169779-BEA39CD7-54C4-4991-B119-D67AD1C757A2Q46223458-D2089620-A954-46D6-9517-83D0A019F195Q46401641-B55CC74B-B97A-400F-BA00-27907FADEF2CQ46493464-888401CA-9B71-4AA7-8356-325606748FFFQ46563277-9D759D06-4EC0-4D41-9FAF-56C2EFFD86A6Q46697053-232F47FC-31F7-449C-AB2B-C6EE89BB094FQ46736373-1BF7A000-0D11-4D84-8499-3E0CA284B2DBQ46773462-E66A389A-6F3D-4F68-9079-E1BA3B15EF33Q47419736-AC16933C-217A-4353-AAA3-1F134C57C282Q48046014-037329B7-11D5-48F0-A4B0-F37B0F5B7C31Q48049950-5A539562-7D82-47A7-B5F6-493F765F26A1Q48059193-6611716A-0250-4251-890F-0159E65AD8CA
P2860
description
1999 nî lūn-bûn
@nan
1999 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
1999 թվականի մարտին հրատարակված գիտական հոդված
@hy
1999年の論文
@ja
1999年論文
@yue
1999年論文
@zh-hant
1999年論文
@zh-hk
1999年論文
@zh-mo
1999年論文
@zh-tw
1999年论文
@wuu
name
Gaussian-3 theory using reduced Mo/ller-Plesset order
@ast
Gaussian-3 theory using reduced Mo/ller-Plesset order
@en
type
label
Gaussian-3 theory using reduced Mo/ller-Plesset order
@ast
Gaussian-3 theory using reduced Mo/ller-Plesset order
@en
prefLabel
Gaussian-3 theory using reduced Mo/ller-Plesset order
@ast
Gaussian-3 theory using reduced Mo/ller-Plesset order
@en
P2093
P356
P1476
Gaussian-3 theory using reduced Mo/ller-Plesset order
@en
P2093
John A. Pople
Krishnan Raghavachari
Larry A. Curtiss
Paul C. Redfern
Vitaly Rassolov
P304
P356
10.1063/1.478385
P407
P577
1999-03-08T00:00:00Z