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Optical properties of drug metabolites in latent fingermarksLOBSTER: A tool to extract chemical bonding from plane-wave based DFTDensity-functional expansion methods: Grand challengesImaging and moving a xenon atom on a copper (110) surface with the tip of a scanning tunneling microscope: A theoretical study.Forecasting the antimalarial activities of arylamidinoureas from their measured physicochemical properties.Effects of a laser field on surface-ion neutralization.Determination of the electronic configuration of the ground state of iron dimer through analysis of 57mFe Mössbauer data.Strain-enhanced tunneling magnetoresistance in MgO magnetic tunnel junctions.Block-adaptive quantum mechanics: an adaptive divide-and-conquer approach to interactive quantum chemistry.First-principles electronic-band calculations on organic conductorsCalculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets.Electron transfer in proteins: theory, applications and future perspectives.The role of intramolecular self-destruction of reactive metabolic intermediates in determining toxicity.Molecular quantum mechanics in biology.Compactness aromaticity of atoms in molecules.Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations.Two-step model for ultrafast interfacial electron transfer: limitations of Fermi's golden rule revealed by quantum dynamics simulationsLanthanide Recognition: an Asymetric Erbium Microsensor Based on a Hydrazone Derivative.A study of genetic algorithm evolution on the lipophilicity of polychlorinated biphenyls.The electronic structure of purines and pyrimidines.Reduction of dioxygen by a dimanganese unit bonded inside a cavity provided by a pyrrole-based dinucleating ligand.ab Initio Diabatic energies and dipole moments of the electronic states of RbLi molecule.Theoretical measurements of conductance in an (AT)12 DNA molecule.Two-dimensional CdSe nanosheets and their interaction with stabilizing ligands.Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets.A pyrimidine thiolate Rh(I) complex: structure, bonding and one-dimensional interactions in solid and in solution.The nature of the indenyl effect.Structural, electronic, and optical properties of a prototype columnar discotic liquid crystal.Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations.Synthesis, structure, and physical properties of a partial π-stacked phenalenyl-based neutral radical molecular conductor.Extended Hückel tight-binding approach to electronic excitations.Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma.The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates.Surface and size effects for impurities in Si clusters.Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution.An intermediate level of abstraction for computational systems chemistry.Electronic and Magnetic Properties of Encapsulated MoS2 Quantum Dots: The Case of Noble Metal Nanoparticle Dopants.Bias-driven local density of states alterations and transport in ballistic molecular devices.Multiscale simulation of pollution gases adsorption in porous organic cage CC3.Electron-poor 2,3-Dihydro-1,3-Diborolyl Complexes of Iron and Ruthenium: Synthesis, Reactivity, and Crystal and Electronic Structures of an Iron Sandwich Complex.
P2860
Q28601469-DBBB674C-465A-4277-A5B7-8C4DA576C293Q28821860-2A2B79D7-A35E-447A-BA4B-1F9FC7C2AED0Q28828454-FA9D8B9D-BFF7-4D5F-B450-85544D96E47EQ30632165-AB6B0495-52EB-4C64-9C67-42FBD4DA5BA3Q30671299-F07B7F9F-0F30-4A9D-963B-25E17BB7E458Q31213874-CD965F1F-72FD-4982-84DE-B19ED919E679Q31914739-019346FB-97E7-4A23-BD31-D41673E406BEQ34263284-5CFE8220-FE7A-4E5C-9D18-A955978F58AAQ34308851-E65BBE95-86DA-44E4-83D8-0D06BC9082E4Q37386532-7EDFC548-6FD1-4379-A10C-D889462830E6Q37842161-168EC84A-E423-4FFD-9223-48EDB18ECC29Q38128326-9005D5C2-B115-4924-98D0-1105F570BF02Q38626757-024BB5BE-388E-46BE-AC72-D03C21469355Q39905117-6C727D19-2B7F-4D15-BD72-BF45DA7C6B4CQ40592031-0330A159-A946-453A-984F-5417E285917EQ41719113-C50767B4-8D9D-430B-9B0C-9AE31AC2C38DQ42238773-3358ACBA-2AD8-4FE4-9A67-A52A3D670E98Q42865284-EEA42466-309B-43A4-A11A-934A5E3963FCQ42929468-7D2604A2-921C-41EA-9FD2-3EA386EC94FBQ43450586-C682399C-9DB4-4023-9307-88F1F724B99BQ43593735-F43DE9DF-EEE7-46C2-87DA-07DB47473544Q44064740-BC901B4A-3F25-434D-8B77-F9D80FD7C71BQ44678152-D722532A-F7BB-4349-96DF-D90CC43DF737Q44751467-AC04D429-E2A0-475F-8C8C-D6BA9BB1DAAAQ45097675-A37745EF-F3FC-49A8-B6A3-7617837F91D6Q45278975-21EA3E52-582E-48E5-8674-7BCA907B9250Q45714593-51953FEF-F143-4E8C-AD8B-15CA856D7D93Q46221505-8D9BB1ED-2CB6-4DDA-95BB-6773CE23CACDQ46272103-8EF7996C-99AA-4DFC-8353-210629F34B1EQ46333004-5D2C49CA-A09B-4181-8376-FA97C1C6B7C2Q46444904-DC0E3DB9-C184-4F45-B71F-895B791727D1Q46590572-02306930-721E-47D7-869E-C4775DE01D9CQ46947542-16F5FFD5-410E-41AC-A747-5989C0B1B81EQ47184643-A250A8B8-D79C-42B8-B0BD-C59AB8704A48Q47268065-032749CB-152E-4C0B-B2D8-C2D9B165143EQ47610450-D80231AD-9D48-4074-9DD4-83A9631395D2Q48252999-33543699-9345-41A1-9267-610C0E43909BQ48882430-E342B73C-9DE4-4649-842B-366D47FC9FDAQ48913932-B72C2208-7517-4BB6-9A57-1AE3903C5C97Q49603853-4C71EF2C-72C6-4FD4-85C3-AFAA0DCB5856
P2860
description
im September 1963 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у вересні 1963
@uk
name
An Extended Hückel Theory. I. Hydrocarbons
@en
An Extended Hückel Theory. I. Hydrocarbons
@nl
type
label
An Extended Hückel Theory. I. Hydrocarbons
@en
An Extended Hückel Theory. I. Hydrocarbons
@nl
prefLabel
An Extended Hückel Theory. I. Hydrocarbons
@en
An Extended Hückel Theory. I. Hydrocarbons
@nl
P356
P1476
An Extended Hückel Theory. I. Hydrocarbons
@en
P304
P356
10.1063/1.1734456
P407
P577
1963-09-15T00:00:00Z