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Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexaneThe correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methodsThe nature of inter- and intramolecular interactions in F2OXe(…)HX (X= F, Cl, Br, I) complexesSequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays.Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n](-) clusters.Spectroscopic evidence for selenium(IV) dimerization in aqueous solution.First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water.Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH.Theoretical study on the gas phase reaction of acrylonitrile with a hydroxyl radical.Experimental and theoretical determination of the accurate CH/π interaction energies in benzene-alkane clusters: correlation between interaction energy and polarizability.3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M = Y, La, and Lu).A quantitative solid-state Raman spectroscopic method for control of fungicides.Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.Mass-analyzed threshold ionization of an excited state of lanthanum dioxide.Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether).High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: the role of 4f electrons.Anion-pi interactions.A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.Strength of hydrogen bonds of water depends on local environment.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsInduction of unidirectional π-electron rotations in low-symmetry aromatic ring molecules using two linearly polarized stationary lasers.Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene.Photochemical generation of H2NCNX, H2NNCX, H2NC(NX) (X = O, S) in low-temperature matrices.Demystifying fluorine chemical shifts: electronic structure calculations address origins of seemingly anomalous (19)F-NMR spectra of fluorohistidine isomers and analogues.Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enaminesSelected AB4(2-/-) (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn4(2-/-)Calculated interactions of a nitro group with aromatic rings of crystalline picryl bromidePartially ordered state of ice XV.Kernel energy method applied to vesicular stomatitis virus nucleoprotein.Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups.Radical Reaction Control in the AdoMet Radical Enzyme CDG Synthase (QueE): Consolidate, Destabilize, AccelerateA fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations.Recent advances in computational actinoid chemistry.Binding of nucleobases with graphene and carbon nanotube: a review of computational studies.Revised CHARMM force field parameters for iron-containing cofactors of photosystem II.Threshold collision-induced dissociation of protonated hydrazine and dimethylhydrazine clustered with water.Methanol-methanol and methanol-water systems: the intermolecular interactions controlling the transition from small clusters to the liquid phase.Evaluating the accuracy of theoretical one-bond 13 C─13 C scalar couplings and their ability to predict structure in a natural product.
P2860
Q28302288-5CBEB216-E6D7-403D-9F6C-EC5D4915E6D1Q28303384-B00441B9-61C5-48A8-921C-6C8F61D06B90Q28833587-DF351671-924C-43F7-8FB8-6F31EBC34DE2Q30423086-5305D0CE-9894-4EF6-90C2-5E6C66CC1F58Q30668573-807C6CF1-F10A-47A8-940B-767DADAF0ED4Q30953709-CD4469F1-60C8-4B10-A79C-C5A30A6E8FF0Q31046295-405E588B-611F-45AC-BA22-038630E137A4Q31141632-98E189F3-0F82-422C-9141-8C8A52D204E1Q33317298-8917DEC6-768A-4553-A32C-DD3021F4FD2BQ33451619-F39E6C23-D136-4747-AAB1-0A4AB9EB30DEQ33897774-45CD2427-194B-4002-B12D-C6DBA67137FAQ34155700-7A4B3D60-C6B6-492F-BB97-58C7FF27FB61Q34223809-F42EFFD0-D8CF-4F68-B5B4-F15C048C6BAEQ34297306-B0974CA7-9AE6-4FDA-9656-B79173C43A4EQ34350426-4009F9F0-7BBE-4872-9B89-5EF28B9BCBD3Q34351413-14382216-9DCB-44DB-B6CD-006CA72E6A0FQ34567447-A17A565A-F9C0-4534-81C8-68FFCF3094DBQ34699023-292CA671-76B1-4F99-82C8-20234DA81D3BQ34736469-99E96207-9EA6-4B2A-8E37-458A03A064EBQ34771965-F65FA03D-6CAB-4C11-9080-E1CB2F3B70F4Q35921324-CFF1021D-F7A8-4D2C-9012-4D31C6F5D348Q36074450-8374BDB0-F9DF-4ED1-A862-1CE1B0858569Q36155518-0825BE26-18EB-467A-BDE3-42DD37A96818Q36193129-ECFE4DE6-3ACB-4F0B-B021-C7CF6952BEF3Q36249740-B5FA48F3-C7FF-4DC7-95D5-A623A7466064Q36275924-5A08B845-62C1-48BE-B90F-4AA5EE565A6CQ36328661-E6350536-A38C-487E-9A0B-098FFC0026BFQ36339184-579ADA00-6B65-4B7E-8A0C-6BBBF6F2975AQ36893470-EB6F9E8F-7010-4DBC-BFFC-FD836E25BE81Q37061636-9493033F-CD9F-4593-911A-2D2F5B50C625Q37100822-30C1716C-7160-48A2-984B-D7FB124EEEA1Q37524043-900D6ED2-3F74-4696-956C-959DA95E5301Q37696590-04403FDF-2AC4-42FE-B29C-CC4930CD8C59Q37987550-724AB2A7-324D-41DB-8D24-4D556E5EEF78Q38025027-B17AD58C-BB73-4BA9-805E-7F0D04789B32Q38239450-6787F948-4ADD-497C-A6E3-4E36C48EF0B8Q38604019-C0E22E1E-1D9F-4F25-B5F0-C168C0F677E9Q38629202-7531F461-7798-4E35-94AE-75C54C4D98ADQ38719606-D0655E6B-C5C7-4766-9078-BE546AE27CF6Q38756894-3691A12B-AFD7-4E1E-B88B-B3F3CE07C3BE
P2860
description
1988 nî lūn-bûn
@nan
1988 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1988 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
1988年の論文
@ja
1988年論文
@yue
1988年論文
@zh-hant
1988年論文
@zh-hk
1988年論文
@zh-mo
1988年論文
@zh-tw
1988年论文
@wuu
name
MP2 energy evaluation by direct methods
@ast
MP2 energy evaluation by direct methods
@en
type
label
MP2 energy evaluation by direct methods
@ast
MP2 energy evaluation by direct methods
@en
prefLabel
MP2 energy evaluation by direct methods
@ast
MP2 energy evaluation by direct methods
@en
P2093
P3181
P1476
MP2 energy evaluation by direct methods
@en
P2093
John A. Pople
Martin Head-Gordon
Michael J. Frisch
P304
P3181
P356
10.1016/0009-2614(88)85250-3
P577
1988-12-01T00:00:00Z