Quadratic configuration interaction. A general technique for determining electron correlation energies
about
The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand ComplexesEnthalpy 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 methodsDiscovery and Mechanistic Characterization of Selective Inhibitors of H2S-producing Enzyme: 3-Mercaptopyruvate Sulfurtransferase (3MST) Targeting Active-site Cysteine PersulfideEnergies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+A shock tube and theoretical study on the pyrolysis of 1,4-dioxane.Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR+UV laser pulses.Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.On the thermal unimolecular decomposition of the cyclohexoxy radical--an experimental and theoretical study.Competing sigmatropic shift rearrangements in excited allyl radicals.An ab initio study of the reaction of HOCO radicals with NO2: addition/elimination mechanism.Ab initio chemical kinetics for the ClOO + NO reaction: effects of temperature and pressure on product branching formation.Theoretical study on rate constants for the reactions of CF3CH 2NH 2 (TFEA) with the hydroxyl radical at 298 K and atmospheric pressure.OH produced from o-nitrophenol photolysis: a combined experimental and theoretical investigation.Chemical dynamics of triacetylene formation and implications to the synthesis of polyynes in Titan's atmosphere.Identification of a Simplest Hypervalent Hydrogen Fluoride Anion in Solid Argon.Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models.Experimental and theoretical determination of the accurate CH/π interaction energies in benzene-alkane clusters: correlation between interaction energy and polarizability.Unexpected size distribution of Ba(H2O)n clusters: why is the intensity of the Ba(H2O)1 cluster anomalously low?Fourier transform infrared matrix and density functional theory study of the vibrational spectrum of the linear MgC3(-) anion.New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations.Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M = Y, La, and Lu).Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes-An Experimental and Theoretical Perspective.Mass-analyzed threshold ionization of an excited state of lanthanum dioxide.Toward a general mechanism of electron capture dissociation.Computational chemistry: a useful (sometimes mandatory) tool in mass spectrometry studies.Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au).High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: the role of 4f electrons.Binding sites and electronic states of group 3 metal-aniline complexes probed by high-resolution electron spectroscopy.Trends in alkali metal hydrosulfides: a combined Fourier transform microwave/millimeter-wave spectroscopic study of KSH (X1A').Threshold ionization, structural isomers, and electronic states of M₂O₂ (M = Sc, Y, and La).UV absorption spectrum of the C2 Criegee intermediate CH3CHOO.Exploring the nature of silicon-noble gas bonds in H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn).Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes.Activation of propane C-H and C-C bonds by gas-phase Pt atom: a theoretical studyTowards accurate quantum simulations of large systems with small computers.Selected 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-/-)Preparation and coherent manipulation of pure quantum states of a single molecular ion.H elimination and metastable lifetimes in the UV photoexcitation of diacetylene.Nucleation of mercury sulfide by dealkylation.
P2860
Q27703568-14401638-3B28-4151-9454-9CAA7EDE2741Q28302288-2D800384-E0A1-493C-8D7D-5A6B0B616C3FQ28303384-63B94CA4-BA40-4829-8F69-0387FDF4EA86Q28817472-493E2D54-7D4D-4C50-B7F2-C3E7336CEDBBQ29301115-54C67BC3-5124-4D2D-88FA-9728A33EF380Q30993491-03434DE7-AACE-4A6F-82ED-3B93BAA87733Q31097415-5D0B4399-FB61-4DF9-8DB7-3F5DC38D933BQ33187108-DF70943B-EE08-40B0-9298-019D0968169DQ33316056-4A349FC0-B01D-4974-AF5D-A3B6C3409476Q33330424-958B1B1B-5C85-4BD6-BEDE-9F9892659672Q33424726-EB3F3A4B-776E-408C-B5D8-AEC9B180ECECQ33455146-1346FDD2-6919-491A-B61F-39D637394671Q33456951-0CBD72C8-621A-4757-8B2F-7769593D6E86Q33472867-754EFDAA-812A-4835-8D2D-4A0714E39E92Q33508756-B090DC37-36F9-4776-9909-E66F5EE692BCQ33774304-8446AF4E-3D5C-466E-AE71-22EF68B64703Q33894959-E3107CB1-8CC5-4B8F-80AA-37F44E99F7DEQ33897774-E6CE5C39-B6EA-4E6C-94DC-5D1A25DA9C0FQ33942084-5D04E8E7-5B11-43FE-8D11-0081DE868656Q33985180-84D29423-1CE5-45FA-A500-52CB9DF43913Q34168759-24752A06-259B-4025-B6AC-BCA88933A960Q34223809-98B7FDCA-3BBD-4CDC-A712-683ED1487402Q34228661-FD02810C-F7FB-4488-8A49-E0CB4B830D17Q34351413-0B364E11-8180-48CB-BD12-555EE67C1882Q34391479-ED5596BF-7313-48DD-8943-17555BEBFB1AQ34522347-847B8DE3-1DE3-43C0-BBBD-0F2391587AADQ34697255-5E8631D2-941C-4EDC-898A-408884BADBE6Q34699023-7ED5D0C6-8D05-4F30-9A82-670AE23C7AD6Q34777924-6724E070-A010-491F-9AC2-129E82AB6EB6Q35062713-F729F2F6-3B6B-4D63-A527-D284872E0639Q35188242-166BF036-EB69-4018-82EE-0D542F785196Q35230217-12B45C51-D131-45F3-B748-3F6413F3151CQ35381715-DC7DAE24-DDA7-4CD6-A434-58D0A8A536E2Q35812780-9844B20D-DE35-47FC-987D-A05C9A1D4325Q36197422-25CA95A4-6774-4D87-AC57-0592D5E3AE17Q36258467-BBCB48C3-0AB1-4043-87DE-579ABA1B5CB6Q36339184-A5A3FF8A-19E2-44A0-A839-97D990775FE7Q36368514-045A51E3-DC52-403D-B1EE-009AE4E16D1AQ36861869-E1716F7A-7233-441E-BAB0-68B89EC08954Q37518984-2CF82DF7-5A3F-4C68-91EF-AA798C7341E3
P2860
Quadratic configuration interaction. A general technique for determining electron correlation energies
description
article
@en
im November 1987 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 1987
@uk
ലേഖനം
@ml
name
Quadratic configuration intera ...... electron correlation energies
@en
Quadratic configuration intera ...... electron correlation energies
@nl
type
label
Quadratic configuration intera ...... electron correlation energies
@en
Quadratic configuration intera ...... electron correlation energies
@nl
prefLabel
Quadratic configuration intera ...... electron correlation energies
@en
Quadratic configuration intera ...... electron correlation energies
@nl
P2093
P356
P1476
Quadratic configuration intera ...... electron correlation energies
@en
P2093
John A. Pople
Krishnan Raghavachari
Martin Head‐Gordon
P304
P356
10.1063/1.453520
P407
P577
1987-11-15T00:00:00Z