A quantum theory of molecular structure and its applications
about
Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysisHigh-quality and universal empirical atomic charges for chemoinformatics applicationsNEEMP: software for validation, accurate calculation and fast parameterization of EEM chargesEstimating the binding ability of onium ions with CO₂ and π systems: a computational investigation.Toward an atomistic description of the urea-denatured state of proteins.Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions, Chemical Properties, and Ligand/Protein Fluorine NMR Screening.Between Adamantane and Atrane: Intrabridgehead Interactions in the Cage-Like Phosphane Related to a Novel Tris(homoadamantane) Ring System.Intramolecular OH···π interactions in alkenols and alkynols.Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: insights from experimental and DFT studies.Highly selective mercury(II) cations detection in mixed-aqueous media by a ferrocene-based fluorescent receptor.The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data.Unraveling the sequence-dependent polymorphic behavior of d(CpG) steps in B-DNAC library for topological study of the electronic charge density.Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.Anion-pi interactions.The large quadrupole of water moleculesMolecular-level understanding of ground- and excited-state O-H...O hydrogen bonding involving the tyrosine side chain: a combined high-resolution laser spectroscopy and quantum chemistry study.Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.Generation and structural characterization of aluminum cyanoacetylide.Encapsulation of diatomic molecules in fullerene C60: implications for their main properties.Formation of dimers of light noble atoms under encapsulation within fullerene's voids.C-C sigma complexes of rhodiumMultinuclear palladium compounds containing palladium centers ligated by five silicon atomsAnalysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings.Influence of Fluorination on the Conformational Properties and Hydrogen-Bond Acidity of Benzyl Alcohol Derivatives.Metallic cyanoacetylides of copper, silver and gold: generation and structural characterization.A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear fac-Re(I)(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils.Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system.Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.Stanene cyanide: a novel candidate of Quantum Spin Hall insulator at high temperature.Room Temperature Quantum Spin Hall Insulator in Ethynyl-Derivative Functionalized Stanene FilmsLi(x)@C(60): Calculations of the encapsulation energetics and thermodynamicsHydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol.Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.A fresh look at dense hydrogen under pressure. I. an introduction to the problem, and an index probing equalization of H-H distances.Quantifying aromaticity with electron delocalisation measures.Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes.Halogen bonding stabilizes a cis-azobenzene derivative in the solid state: a crystallographic study.Prediction of flatness-driven quantum spin Hall effect in functionalized germanene and stanene.
P2860
Q27700121-7122FA91-63D5-44D7-BE47-8C2D23A5B2B6Q27902322-FBE761F4-7610-4409-9BFC-0BC31D8AD113Q27902331-1B0C7DD2-2426-4123-AF57-4B44D4F05B22Q30009265-33B6ED7E-F77D-4AF6-95A1-75F4DA81D199Q30608274-C491B992-0287-4F08-B7A6-B966DA2698AEQ31084554-25BD45DB-71FF-44D6-A49D-8F3F92C9D73DQ31121936-D5A3E785-B7FD-4C82-9424-6C6F5790BF9DQ33956972-458155BA-CD64-45AD-85FA-5BCAEDEED542Q34096736-95037F61-9016-4CE0-ADB5-4D93217FB50BQ34165829-FF50ACCD-6652-448F-9D25-2DAEA4292EDCQ34285627-C1586A85-49CC-461E-876B-7CF85F601856Q34312985-31A8BA4D-74F5-4E9E-A224-81042F749B41Q34366881-957260FA-EBAF-4F6B-BAB5-36FD7CC8FECCQ34561384-EE1C759E-89FD-4C71-B4B2-1AF79219C46DQ34736469-32A0FBCA-BA92-42D5-98A6-3B47D2F830F3Q34849743-B16CE0A8-0FD6-48B2-8943-36191AB33F30Q35033951-3636B299-5FFD-483B-A130-349A01826094Q35202159-79377B60-AFD4-48EF-A601-230D158EF38CQ35251151-3FE4EA84-BA79-4529-81EE-6184A609F46CQ35386457-FA09F55B-7792-4C52-AC0A-B1A1C6859B5BQ35582782-8C0DEA47-4DCE-402E-A5DD-7ADC65393969Q35758724-01F75CD4-FD24-42E6-A6DD-3EDECA059A3CQ35808678-2BD80232-0618-4EF2-A537-7893607A5FF8Q35899394-C21AED90-8DFE-4FB1-B3B2-F7FDADF68849Q35938005-68D3C034-8C20-45AB-AB9F-F278C284B98CQ36155562-E07A57F5-2000-4C1E-A93A-2939853D2E73Q36158900-A8AC035C-FA7E-4231-90D5-25AE84C5698FQ36187776-A870DD63-53A8-496A-9C52-D41E6138B58FQ36203103-B8EBA389-59E5-444F-9651-C51D1E61B9FDQ36388874-919C3F1A-0BD2-4047-BD24-DD9487A38512Q36427856-B863D73B-06B6-4955-925D-C18CD2851866Q37083525-F9C5EACA-ACDA-4931-8B1E-FB304B7CBFB2Q37631381-7B46E8D0-850D-43ED-8C8E-15B193C184F1Q37894714-97576797-868F-4D2F-AC26-B0349E4B65F7Q37987549-A0CF97F2-8601-4375-9457-C586E924DEECQ38413670-4F2E689D-084B-41DE-B40E-DDD1ACF65DFAQ38680824-382AB998-E23D-4CE1-B256-C2C30B71C04DQ38706821-8CFDCBF6-922E-4D1C-9974-C17D20EAFB47Q38737243-41E946D7-520F-49B0-8958-3DEB788DA2D7Q38814201-3793F707-E319-42BC-AFE2-6F978BCBF7D8
P2860
A quantum theory of molecular structure and its applications
description
im Juli 1991 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 1991
@uk
name
A quantum theory of molecular structure and its applications
@en
A quantum theory of molecular structure and its applications
@nl
type
label
A quantum theory of molecular structure and its applications
@en
A quantum theory of molecular structure and its applications
@nl
prefLabel
A quantum theory of molecular structure and its applications
@en
A quantum theory of molecular structure and its applications
@nl
P356
P1433
P1476
A quantum theory of molecular structure and its applications
@en
P2093
Richard F. W. Bader
P304
P356
10.1021/CR00005A013
P577
1991-07-01T00:00:00Z