Search
| Leader | 00000nz a2200037n 45 0 | ||
|---|---|---|---|
| 001 | WKP|Q87798117 (VIAF cluster) (Authority/Source Record) | ||
| 003 | WKP | ||
| 005 | 20241121000330.0 | ||
| 008 | 241121nneanz||abbn n and d | ||
| 035 | ‡a (WKP)Q87798117 | ||
| 024 | ‡a 0000-0003-1659-8206 ‡2 orcid | ||
| 035 | ‡a (OCoLC)Q87798117 | ||
| 100 | 0 | ‡a Andreas Hansen ‡c researcher (ORCID 0000-0003-1659-8206) ‡9 en | |
| 375 | ‡a 1 ‡2 iso5218 | ||
| 400 | 0 | ‡a Andreas Hansen ‡c wetenschapper ‡9 nl | |
| 670 | ‡a Author's A general intermolecular force field based on tight-binding quantum chemical calculations. | ||
| 670 | ‡a Author's A generally applicable atomic-charge dependent London dispersion correction | ||
| 670 | ‡a Author's Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions | ||
| 670 | ‡a Author's Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods | ||
| 670 | ‡a Author's B97-3c: A revised low-cost variant of the B97-D density functional method. | ||
| 670 | ‡a Author's Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions. | ||
| 670 | ‡a Author's Conformational Energy Benchmark for Longer n-Alkane Chains | ||
| 670 | ‡a Author's Donor-acceptor interactions between cyclic trinuclear pyridinate gold | ||
| 670 | ‡a Author's Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite. | ||
| 670 | ‡a Author's Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies | ||
| 670 | ‡a Author's Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra. | ||
| 670 | ‡a Author's Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods | ||
| 670 | ‡a Author's TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical | ||
| 670 | ‡a Author's The first microsolvation step for furans: New experiments and benchmarking strategies | ||
| 670 | ‡a Author's The furan microsolvation blind challenge for quantum chemical methods: First steps. | ||
| 670 | ‡a Author's Theoretical study on conformational energies of transition metal complexes | ||
| 670 | ‡a Author's Thermodynamics of H<sup>+</sup>/H<sup>•</sup>/H<sup>–</sup>/e<sup>–</sup> Transfer from [CpV(CO)<sub>3</sub>H]<sup>−</sup>: Comparisons to the Isoelectronic CpCr(CO)<sub>3</sub>H | ||
| 670 | ‡a Author's Towards understanding solvation effects on the conformational entropy of non-rigid molecules | ||
| 670 | ‡a Author's Understanding and Quantifying London Dispersion Effects in Organometallic Complexes | ||
| 909 | ‡a (orcid) 0000000316598206 ‡9 1 | ||
| 919 | ‡a generallyapplicableatomicchargedependentlondondispersioncorrection ‡A A generally applicable atomic-charge dependent London dispersion correction ‡9 1 | ||
| 919 | ‡a assessingdensityfunctionaltheoryforchemicallyrelevantopenshelltransitionmetalreactions ‡A Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions ‡9 1 | ||
| 919 | ‡a automatedmolecularclustergrowingforexplicitsolvationbyefficientforcefieldandtightbindingmethods ‡A Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods ‡9 1 | ||
| 919 | ‡a b973carevisedlowcostvariantoftheb97500densityfunctionalmethod ‡A B97-3c: A revised low-cost variant of the B97-D density functional method. ‡9 1 | ||
| 919 | ‡a comprehensivethermochemicalbenchmarksetofrealisticclosedshellmetalorganicreactions ‡A Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions. ‡9 1 | ||
| 919 | ‡a conformationalenergybenchmarkforlongernalkanechains ‡A Conformational Energy Benchmark for Longer n-Alkane Chains ‡9 1 | ||
| 919 | ‡a donoracceptorinteractionsbetweencyclictrinuclearpyridinategold ‡A Donor-acceptor interactions between cyclic trinuclear pyridinate gold ‡9 1 | ||
| 919 | ‡a findingthebestdensityfunctionalapproximationtodescribeinteractionenergiesandstructuresofionicliquidsinmoleculardynamicsstudies ‡A Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies ‡9 1 | ||
| 919 | ‡a fullyautomatedquantumchemistrybasedcomputationofspinspincouplednuclearmagneticresonancespectra ‡A Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra. ‡9 1 | ||
| 919 | ‡a semiautomatedtransitionstatelocalizationfororganometalliccomplexeswithsemiempiricalquantumchemicalmethods ‡A Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods ‡9 1 | ||
| 919 | ‡a tempomediatedcatalysisofthestericallyhinderedhydrogenatomtransferreactionbetweenc5ph5crco3handatritylradical ‡A TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical ‡9 1 | ||
| 919 | ‡a 1microsolvationstepforfuransnewexperimentsandbenchmarkingstrategies ‡A The first microsolvation step for furans: New experiments and benchmarking strategies ‡9 1 | ||
| 919 | ‡a furanmicrosolvationblindchallengeforquantumchemicalmethods1steps ‡A The furan microsolvation blind challenge for quantum chemical methods: First steps. ‡9 1 | ||
| 919 | ‡a theoreticalstudyonconformationalenergiesoftransitionmetalcomplexes ‡A Theoretical study on conformational energies of transition metal complexes ‡9 1 | ||
| 919 | ‡a thermodynamicsofhsup+suphsupsuphsupsupesupsuptransferfromsupsupcomparisonstotheisoelectroniccpcrcosub3subh ‡A Thermodynamics of H<sup>+</sup>/H<sup>•</sup>/H<sup>–</sup>/e<sup>–</sup> Transfer from [CpV(CO)<sub>3</sub>H]<sup>−</sup>: Comparisons to the Isoelectronic CpCr(CO)<sub>3</sub>H ‡9 1 | ||
| 919 | ‡a towardsunderstandingsolvationeffectsontheconformationalentropyofnonrigidmolecules ‡A Towards understanding solvation effects on the conformational entropy of non-rigid molecules ‡9 1 | ||
| 919 | ‡a understandingandquantifyinglondondispersioneffectsinorganometalliccomplexes ‡A Understanding and Quantifying London Dispersion Effects in Organometallic Complexes ‡9 1 | ||
| 919 | ‡a generalintermolecularforcefieldbasedontightbindingquantumchemicalcalculations ‡A A general intermolecular force field based on tight-binding quantum chemical calculations. ‡9 1 | ||
| 919 | ‡a donoracceptorinteractionsbetweencyclictrinuclearpyridinategold1complexesandelectronpoorguestsnatureandenergeticsofguestbindingandtemplatingongraphite ‡A Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite. ‡9 1 | ||
| 946 | ‡a b ‡9 1 | ||
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| 997 | ‡a 0 0 lived 0 0 ‡9 1 |
