The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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The importance of reactant positioning in enzyme catalysis: a hybrid quantum mechanics/molecular mechanics study of a haloalkane dehalogenaseRegulation of bestrophin Cl channels by calcium: role of the C terminusSmall Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesA nucleophile activation dyad in ribonucleases. A combined X-ray crystallographic/ab initio quantum chemical studySubstrate specificity of fluoroacetate dehalogenase: an insight from crystallographic analysis, fluorescence spectroscopy, and theoretical computationsEffects of pathological mutations on the stability of a conserved amino acid triad in retinoschisinW3 theory: robust computational thermochemistry in the kJ/mol accuracy rangeRNA folding and catalysis mediated by iron (II)Antioxidant Properties of Kynurenines: Density Functional Theory CalculationsEffect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT StudyHydrogen-bonding Interactions between Apigenin and Ethanol/Water: A Theoretical StudyThermal control of sequential on-surface transformation of a hydrocarbon molecule on a copper surfaceThe nature of inter- and intramolecular interactions in F2OXe(…)HX (X= F, Cl, Br, I) complexesClose agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculationsSystematic optimization of long-range corrected hybrid density functionalsBismuthine BiH3: Fact or Fiction? High-Resolution Infrared, Millimeter-Wave, and Ab Initio StudiesTaking the Aromaticity out of Aromatic InteractionsThe aurophilic attraction as interpreted by local correlation methodsEnergy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.Estimating the binding ability of onium ions with CO₂ and π systems: a computational investigation.Study on Dicyandiamide-Imprinted Polymers with Computer-Aided DesignComputational studies of pandemic 1918 and 2009 H1N1 hemagglutinins bound to avian and human receptor analogs.A proposal for a dipole-generated BLUF domain mechanismThe methionine-aromatic motif plays a unique role in stabilizing protein structure.Recognition of methylated DNA through methyl-CpG binding domain proteins.Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.Experimental and theoretical investigations of the self-association of oxaliplatin.Aqueous stability of alumina and silica perhydrate hydrogels: experiments and computations.Exploiting molecular self-assembly: from urea-based organocatalysts to multifunctional supramolecular gels.Experimental detection and theoretical characterization of the H2-NHX van der Waals complex.Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts.Extensions and applications of the A24 data set of accurate interaction energies.Photochemical reaction dynamics in SO(2)-acetylene complexes.Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling.First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.Density functional theory reveals an increase in the amino 1H chemical shift in guanine due to hydrogen bonding with water.Structures of HCN-Mgn (n=2-6) complexes from rotationally resolved vibrational spectroscopy and ab initio theory.Revisiting the formation of cyclic clusters in liquid ethanol.Tuning ab initio data to scattering length: the a (3)Sigma(+) state of KRb.The isomers of HF-HCN formed in helium nanodroplets: Infrared spectroscopy and ab initio calculations.
P2860
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P2860
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
description
1970 nî lūn-bûn
@nan
1970 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1970 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
1970年の論文
@ja
1970年論文
@yue
1970年論文
@zh-hant
1970年論文
@zh-hk
1970年論文
@zh-mo
1970年論文
@zh-tw
1970年论文
@wuu
name
The calculation of small molec ...... procedures with reduced errors
@ast
The calculation of small molec ...... procedures with reduced errors
@en
type
label
The calculation of small molec ...... procedures with reduced errors
@ast
The calculation of small molec ...... procedures with reduced errors
@en
prefLabel
The calculation of small molec ...... procedures with reduced errors
@ast
The calculation of small molec ...... procedures with reduced errors
@en
P3181
P1433
P1476
The calculation of small molec ...... procedures with reduced errors
@en
P2093
F. Bernardi
P304
P3181
P356
10.1080/00268977000101561
P577
1970-10-01T00:00:00Z