Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
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Strong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals.In silico prediction of mutant HIV-1 proteases cleaving a target sequencehCINAP is an atypical mammalian nuclear adenylate kinase with an ATPase motif: Structural and functional studies3'-axial CH2 OH substitution on glucopyranose does not increase glycogen phosphorylase inhibitory potency. QM/MM-PBSA calculations suggest whyGuanine holes are prominent targets for mutation in cancer and inherited diseaseInhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibitionFreezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary DiseasesComputational molecular nanoscience study of the properties of copper complexes for dye-sensitized solar cellsProton-hydride tautomerism in hydrogen evolution catalysisA path integral approach to molecular thermochemistryExact ligand cone anglesMolecular and electronic-structure basis of the ambipolar behavior of naphthalimide-terthiophene derivatives: implementation in organic field-effect transistors.DFT calculations on kinetic data for some [4+2] reactions in solution.A theoretically-guided optimization of a new family of modular P,S-ligands for iridium-catalyzed hydrogenation of minimally functionalized olefins.Mechanism of Brønsted acid-catalyzed glucose dehydration.A phthalazine-based two-in-one chromogenic receptor for detecting Co(2+) and Cu(2+) in an aqueous environment.Tridentate Complexes of Palladium(II) and Platinum(II) Bearing bis-Aryloxide Triazole Ligands: A Joint Experimental and Theoretical Investigation.Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.A Turn-on Fluorescent Chemosensor for Zn(2+) Based on Quinoline in Aqueous Media.Synthesis and radical coupling of pyridine-bridged pi-extended tetrathiafulvalene (TTF)-type donors and push-pull analogues.Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH.Polychlorinated trityl radicals for dynamic nuclear polarization: the role of chlorine nuclei.Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.Enhancing glycan isomer separations with metal ions and positive and negative polarity ion mobility spectrometry-mass spectrometry analyses.Identification of a mammalian silicon transporter.Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89Enhanced functionality for donor-acceptor oligothiophenes by means of inclusion of BODIPY: synthesis, electrochemistry, photophysics, and model chemistry.Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation.Synthesis, structural characterization, photophysics, and broadband nonlinear absorption of a platinum(II) complex with the 6-(7-benzothiazol-2'-yl-9,9-diethyl-9 H-fluoren-2-yl)-2,2'-bipyridinyl ligand.1,3-Dipolar cycloaddition between a metal-azide (Ph3PAuN3) and a metal-acetylide (Ph3PAuC≡CPh): an inorganic version of a click reaction.On the importance of excited state dynamic response electron correlation in polarizable embedding methods.Oxidative aliphatic C-H fluorination with fluoride ion catalyzed by a manganese porphyrin.Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening.The effective fragment molecular orbital method for fragments connected by covalent bonds.Nonlinear absorbing platinum(II) diimine complexes: synthesis, photophysics, and reverse saturable absorption.Effect of conformational rigidity on the stereoselectivity of nucleophilic additions to five-membered ring bicyclic oxocarbenium ion intermediatesPlanar hexagonal B(36) as a potential basis for extended single-atom layer boron sheets.Synthesis, photophysics and reverse saturable absorption of bipyridyl platinum(II) bis(arylfluorenylacetylide) complexes.Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation studyElectron correlation dynamics in atoms and molecules.
P2860
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P2860
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
description
1982 nî lūn-bûn
@nan
1982年の論文
@ja
1982年学术文章
@wuu
1982年学术文章
@zh
1982年学术文章
@zh-cn
1982年学术文章
@zh-hans
1982年学术文章
@zh-my
1982年学术文章
@zh-sg
1982年學術文章
@yue
1982年學術文章
@zh-hant
name
Self‐consistent molecular orbi ...... is set for second‐row elements
@en
Self‐consistent molecular orbi ...... is set for second‐row elements
@nl
type
label
Self‐consistent molecular orbi ...... is set for second‐row elements
@en
Self‐consistent molecular orbi ...... is set for second‐row elements
@nl
prefLabel
Self‐consistent molecular orbi ...... is set for second‐row elements
@en
Self‐consistent molecular orbi ...... is set for second‐row elements
@nl
P2093
P356
P1476
Self‐consistent molecular orbi ...... is set for second‐row elements
@en
P2093
Douglas J. DeFrees
J. Stephen Binkley
John A. Pople
Mark S. Gordon
Warren J. Hehre
William J. Pietro
P304
P356
10.1063/1.444267
P407
P577
1982-10-01T00:00:00Z