Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
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Allosteric modulation of DNA by small moleculesRational design, synthesis, and biological evaluation of third generation α-noscapine analogues as potent tubulin binding anti-cancer agentsAll-electron ab initio self-consistent-field study of electron transfer in scanning tunneling microscopy at large and small tip-sample separations: Supermolecule approach.Models of fragmentations induced by electron attachment to protonated peptides.Radicals from the gas-phase pyrolysis of a lignin model compound: p-coumaryl alcohol.Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.A new family of heteroleptic ruthenium(II) polypyridyl complexes for sensitization of nanocrystalline TiO2 films.Cobalt-centred boron molecular drums with the highest coordination number in the CoB16- cluster.Pharmacophore modeling, 3D-QSAR and DFT studies of IWR small-molecule inhibitors of Wnt response.Direct evidence for methyl group coordination by carbon-oxygen hydrogen bonds in the lysine methyltransferase SET7/9Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.Tuning the Emission of Cationic Iridium (III) Complexes Towards the Red Through Methoxy Substitution of the Cyclometalating Ligand.Defect induced electronic structure of uranofullereneNonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.Protoribosome by quantum kernel energy methodFacile oxidative rearrangements using hypervalent iodine reagents.Quantum kernel applications in medicinal chemistry.A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms.Identification of potential inhibitors for AIRS from de novo purine biosynthesis pathway through molecular modeling studies - a computational approach.Excited State N-H Tautomer Selectivity in the Singlet Energy Transfer of a Zinc(II)-Porphyrin-Truxene-Corrole Assembly.The ground state and electronic structure of Gd@C82: a systematic theoretical investigation of first principle density functionals.Elucidation of the anticancer potential and tubulin isotype-specific interactions of β-sitosterol.Antenna effects in truxene-bridged BODIPY triarylzinc(II)porphyrin dyads: evidence for a dual Dexter-Förster mechanism.Isolation and characterization of bioactive compounds of Clematis gouriana Roxb. ex DC against snake venom phospholipase A2 (PLA2) computational and in vitro insights.Gas phase equilibrium structure of histamine.Elementary photoelectronic processes at a porphyrin dye/single-walled TiO2 nanotube hetero-interface in dye-sensitized solar cells: a first-principles study.Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state.Elucidation of primary radiation damage in DNA through application of ab initio molecular orbital theory.New thiocyanate-free ruthenium(II) sensitizers with different pyrid-2-yl tetrazolate ligands for dye-sensitized solar cells.Structural diversity of halocarbonyl molybdenum and tungsten PNP pincer complexes through ligand modifications.UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: time-dependent density functional theory study.Quantum-Assisted Metrology of Neutral Vitamins in the Gas Phase.Blocking the interaction between HIV-1 integrase and human LEDGF/p75: mutational studies, virtual screening and molecular dynamics simulations.Near-Infrared Fluorescence of Silicon Phthalocyanine Carboxylate EstersVibrational coherence transfer in an electronically decoupled molecular dyad.Dötz benzannulation reactions: heteroatom and substituent effects in chromium Fischer carbene complexes.Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models.Foldamers of β-peptides: conformational preference of peptides formed by rigid building blocks. The first MI-IR spectra of a triamide nanosystem.Lectin-sugar interaction. Calculated versus experimental binding energies.Chemical shift driven geometry optimization.
P2860
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P2860
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
description
1980 nî lūn-bûn
@nan
1980年の論文
@ja
1980年学术文章
@wuu
1980年学术文章
@zh
1980年学术文章
@zh-cn
1980年学术文章
@zh-hans
1980年学术文章
@zh-my
1980年学术文章
@zh-sg
1980年學術文章
@yue
1980年學術文章
@zh-hant
name
Self-consistent molecular orbi ...... is sets for first-row elements
@en
Self-consistent molecular orbi ...... is sets for first-row elements
@nl
type
label
Self-consistent molecular orbi ...... is sets for first-row elements
@en
Self-consistent molecular orbi ...... is sets for first-row elements
@nl
prefLabel
Self-consistent molecular orbi ...... is sets for first-row elements
@en
Self-consistent molecular orbi ...... is sets for first-row elements
@nl
P2093
P356
P1476
Self-consistent molecular orbi ...... is sets for first-row elements
@en
P2093
J. Stephen Binkley
John A. Pople
Warren J. Hehre
P304
P356
10.1021/JA00523A008
P407
P577
1980-01-01T00:00:00Z