about
Gas-phase formation of large neutral alkaline-earth metal tryptophan complexes.Perspective: On the active site model in computational catalyst screening.Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).Charge Transport in Molecular Materials: An Assessment of Computational Methods.On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM).Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.Prediction of reorganization free energies for biological electron transfer: a comparative study of Ru-modified cytochromes and a 4-helix bundle protein.Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO.Efficient Implicit Solvation Method for Full Potential DFT.Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)".Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111).Single molecule pulling with large time steps.Biased sampling of nonequilibrium trajectories: can fast switching simulations outperform conventional free energy calculation methods?Equilibrium free energies from fast-switching trajectories with large time steps.Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts.Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs.Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].Virtual Screening for High Carrier Mobility in Organic Semiconductors.Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale CatalaseElectronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis setEfficient extraction of free energy profiles from nonequilibrium experimentsInsight into the mechanism of the Ru2+-Ru3+ electron self-exchange reaction from quantitative rate calculationsCharge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactionsRevisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperaturesErratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling valuesElectronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculationsGenarris: Random generation of molecular crystal structures and fast screening with a Harris approximationAtomic structures and orbital energies of 61,489 crystal-forming organic moleculesMobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery ElectrodesTowards a transferable design of solid-state embedding models on the example of a rutile TiO2 (110) surfaceGeneralized molecular solvation in non-aqueous solutions by a single parameter implicit solvation schemeIntricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital FrameworkAspects of semiconductivity in soft, porous metal-organic framework crystalsToward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham MethodKnowledge discovery through chemical space networks: the case of organic electronics
P50
Q30843932-2295A201-0810-4DEA-9CB0-3A08F8280A5DQ38763258-1020CD68-0A4A-4CC7-8F27-505A58B273C2Q38846707-B3D35DF5-697A-4B7D-AEF2-7383CB773CE9Q39334009-A3E6A7A1-280C-4935-80BD-D9AA7D76E7BFQ39394329-CA782777-543C-4B2E-94B9-E90BC6C381E2Q40624149-71DB398F-2145-4165-AEB3-6B04FDBEC734Q41602228-E4BEF1A0-F282-4BA5-9076-F2E6DCBE4A3BQ42835677-1ED2507C-4ECE-429A-B9DE-44A15DA670EBQ45150487-12EDEFAE-9BED-45BA-BB79-F5695B5D1FC5Q47270051-811045A7-C904-4003-BECD-39A6B1841E31Q47295194-62404D29-5C90-4C03-A526-6B528E3EE918Q48753238-33E05D9C-F6F8-43BC-B93A-10B1E521F345Q51361021-982CEAF1-78B0-46FD-8982-1F3D4556979DQ51908888-F568098C-C190-4084-9AF9-554ABFC3E377Q51937283-28CF98B7-6AA1-4040-B627-AFA0FBD4C925Q51952426-978741C6-B920-4273-8DAC-1735D4B48266Q53059788-B98DF951-E174-4D18-8B61-F64B01EE136CQ53099816-42E5568B-7D22-420E-804E-2AAFAF7593C6Q53510079-E19E3AF1-4E63-4366-90F6-5A8FEC9BC546Q53625793-735401AD-490C-4E1E-8CF1-B26B29A4CD3EQ54488506-1211A7B5-B0F8-4DA7-84FD-E8C4A5367CA6Q60462826-00F42CB5-E383-4DEF-841E-819BE7610FCBQ83093736-F7415641-BC63-40E4-8F7E-BD11D755C078Q83756747-DB95B0E4-7D64-4F8D-9D26-BDBCD27ED418Q84062632-3801EFE8-E8EF-4DB9-99AC-7C8E5863047FQ84429449-8F693119-8CF7-4FB5-95A8-2BB3BC6310DBQ84714860-1393BA59-821E-4CF5-8FFA-77D68B4F89A6Q87038890-ECC507C5-CCA7-4A70-987F-04CA7CCD3F08Q87241332-B77321DF-4225-48DD-8FC5-87D20BA4886DQ87440184-DC8B6132-BFE5-4CF2-8D5A-EF501E1FC975Q89362855-CDC056E8-87DD-4B96-92B1-E2F64BC65EBDQ89767151-847E984E-F5DE-4773-B147-8A6CFBFF1D21Q90258299-73F3812B-312F-4E3A-ADEF-1EC1E988764CQ91300081-E7CA8BE8-9C10-4DA4-8C6E-133347C99EE9Q91309929-261D3056-3C19-4333-961B-8B8DDD4EA6AEQ91419942-49D3BC9B-272A-4AC3-948F-5B3FEFD4DEC0Q91611234-58C49513-20C7-47F2-94AD-5B6D27682F45Q91649349-B5F4A92E-BC64-46DB-B9EB-C9426E53A91CQ92214273-30556DD4-2FC4-4FA8-8C0C-092E94EC72BF
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Harald Oberhofer
@ast
Harald Oberhofer
@en
Harald Oberhofer
@es
Harald Oberhofer
@nl
Harald Oberhofer
@sl
type
label
Harald Oberhofer
@ast
Harald Oberhofer
@en
Harald Oberhofer
@es
Harald Oberhofer
@nl
Harald Oberhofer
@sl
prefLabel
Harald Oberhofer
@ast
Harald Oberhofer
@en
Harald Oberhofer
@es
Harald Oberhofer
@nl
Harald Oberhofer
@sl
P106
P21
P31
P496
0000-0002-5791-6736
P569
2000-01-01T00:00:00Z