about
Intruder states in multireference perturbation theory: the ground state of manganese dimerInfrared absorption of methanol clusters (CH3OH)n with n = 2-6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization.Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity.DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation.Intruder state avoidance multireference Møller-Plesset perturbation theory.Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems.Infrared absorption spectrum of the simplest Criegee intermediate CH2OO.Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical.Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical.Communication: three-dimensional model for phonon confinement in small particles: quantitative bandshape analysis of size-dependent Raman spectra of nanodiamonds.Automatized Parameterization of DFTB Using Particle Swarm Optimization.Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra.Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.Polarizability tensor invariants of H, HD, and DRelativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies†Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulationsDramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon NanotubesComparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C20−C36†Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and FunctionalitiesChoosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisitedQuantum chemical modeling of electrochromism of tungsten oxide filmsIs our way of thinking about excited states correct? Time-resolved dispersive IR study on p-nitroanilineMultireference perturbation theory can predict a false ground stateAutomatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbonsThieno[3,2-b]pyrrolo donor fused with benzothiadiazolo, benzoselenadiazolo and quinoxalino acceptors: synthesis, characterization, and molecular propertiesTheoretical interpretation of the UV-vis spectrum of the CS2/Cl complex in the spectral region 320-550 nmInfrared identification of the σ-complex of Cl-C6H6 in the reaction of chlorine atom and benzene in solid para-hydrogenBasis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction EnergiesChoice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation TheoryMechanism of back electron transfer in an intermolecular photoinduced electron transfer reaction: solvent as a charge mediatorCorrecting long-range electrostatics in DFTB
P50
Q28289768-FD79623C-3B2B-4786-9F6F-F54FB9957C28Q33874147-7CE4A9B1-0C04-4222-801B-511F5BC39F0CQ35608954-B14768A4-FEFF-4B0D-8119-AEE4755C2343Q40291531-1CD6A508-5A4B-4711-ADFA-B5E9508946E2Q42929239-5DC40450-E99A-4ACB-9A0D-682EB19800CFQ44063220-28AFA25E-93E0-488B-9187-CC354A57EDE1Q44516628-CC9797CF-29C9-4DE4-963E-4D007FBAA1E7Q45340007-62CE3D28-4E36-40AE-A5D0-ED456F3C20E2Q46300742-5F303033-A96D-4FBC-BCCD-E8810DE3858FQ46730911-197E3948-9D03-4793-A061-74528242902FQ47406418-436F8C5E-58F7-4C0F-B088-F4891ED0828AQ50769402-A05119A7-BC4F-4687-901B-8D39D023174FQ51626217-B49E80AC-260D-45B5-9426-D1C453E5CB67Q51635656-953B1F8D-46C8-4B02-95BD-DA972FF18918Q51635743-A23D1EBB-41C1-4E13-A936-A6BA6C064BB3Q51635749-8D097EEE-FAD2-46A5-902D-1E95DD576389Q57147179-130D6A10-1E94-4585-B4AD-F0CB6B648A4CQ61986269-C113A059-C14A-4ECE-BF8F-B8514778733EQ62396819-2F441E2C-43E9-4322-A25F-4FE3E5A0DDAEQ62396843-3D1E19B8-16F1-4C06-A661-068A0DB5AF81Q62396883-66B3B9F3-39CB-4D0E-98A0-411DC6D148A1Q62396892-DCAA6495-8848-4A7E-8C08-4479F2B63662Q81781677-0D77F301-C084-4FAB-A00A-03F4B52EA91CQ82514758-44AE9C4C-DB79-42A7-AD5C-C497B295105FQ83328190-8067C507-D907-47CF-B5B9-11E1485A939EQ84165172-F5A35CF7-9501-4CCF-A482-8D266B9C3368Q84584390-88F40C3A-9E0C-48CB-BF14-56FF3B4529CDQ84995343-8D6AFCA2-2E51-49FB-B94F-0328D7AE6241Q85076739-01C4B7C0-15E9-41C2-961D-7892EFFD9165Q86210429-040C5C43-E82B-4006-88B3-20B94F79B9D8Q86749414-9ABB5A23-5862-4F31-8FBE-F504D295EACEQ86801020-3F5115CA-4D7C-43B7-9A2A-B6D6D09A6A4EQ87419001-033A809C-8D92-43CB-8FC9-0B09FF57BB86Q92956139-AFE0FE36-0863-422D-AADA-01D02277B991
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Henryk A Witek
@ast
Henryk A Witek
@en
Henryk A Witek
@es
Henryk A Witek
@nl
Henryk A Witek
@sl
type
label
Henryk A Witek
@ast
Henryk A Witek
@en
Henryk A Witek
@es
Henryk A Witek
@nl
Henryk A Witek
@sl
altLabel
cedziu
@en
魏恆理
@en
prefLabel
Henryk A Witek
@ast
Henryk A Witek
@en
Henryk A Witek
@es
Henryk A Witek
@nl
Henryk A Witek
@sl
P1053
A-3427-2012
P106
P21
P31
P3829
P496
0000-0002-9013-1287