about
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableOrbitals: Some Fiction and Some FactsCalculation of nuclear spin-spin coupling constants using frozen density embedding.Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory.NMR J-Coupling Constants of Tl-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis.Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution.Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity.Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods.Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT.Curvature and Frontier Orbital Energies in Density Functional Theory.Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.NMR properties of platinum--thallium bonded complexes: analysis of relativistic density functional theory results.Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity.Theoretical methods of potential use for studies of inorganic reaction mechanisms.Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen.Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics.Scope and mechanistic analysis of the enantioselective synthesis of allenes by rhodium-catalyzed tandem ylide formation/[2,3]-sigmatropic rearrangement between donor/acceptor carbenoids and propargylic alcohols.enantio-Enriched CPL-active helicene-bipyridine-rhenium complexes.Acid/base-triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenesConformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn(2+) binding.Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4].Density functional study of tetraphenylporphyrin long-range exciton couplingComputing chiroptical properties with first-principles theoretical methods: background and illustrative examples.Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules.Calculating Natural Optical Activity of Molecules from First Principles.Relativistic Effects on Electron-Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian.Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.Unravelling the structure of Magnus' pink salt.Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f(1) vs 5f(2) Actinides.The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling.Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation.Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution.Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange.Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling.Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory.Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state.
P50
Q29396781-96CAEFE1-94F1-4353-9DA1-387D88AF416EQ30040245-FEE5B49C-A880-4D42-8D09-A3D8CCD65772Q30777598-EDAEE506-8FD9-4652-9B4B-097245EFA871Q30931922-AF896F2D-0876-4AA4-A00D-576F3AB34D14Q31140381-D90C4465-85BE-4D38-9DF2-735422366E1AQ33532253-5500CBE1-B7FA-4428-A2A7-3833FA041358Q33620790-0D1F0D66-DD58-4479-A703-577AA730AABEQ33632020-31C84662-97DC-457A-B56D-B671D5154AD0Q33809983-E413F769-493F-43E2-9278-2002AAEED13BQ33838666-88BA9D68-1EA0-4F66-A1AB-73CB9100F5BDQ34490271-73009D3C-21C3-4A01-9472-4D068C5FB62AQ35847234-3023B92F-D0BB-4495-951F-FFD3D0C213C9Q35886828-1D0B3266-4A92-4A92-8DB3-478D47C62D93Q35900802-8B929B48-6EDE-41FA-BC9C-2965B101D310Q36154698-00E90A31-1CF0-4AA1-9C38-D8DDBB075991Q36223949-168AD678-0AFB-448F-8B28-271E77F66602Q36396641-90C85F91-5240-42A3-8C74-20BA7F7A5BE5Q36546571-43FC5EA9-39A3-44C7-B3DF-9759AF1142BEQ36692083-AD892A82-D765-49D0-8DA5-319CBBD0CF1EQ36710026-10E7A67A-933D-4DF8-8DEA-94EA48B1D741Q36823222-91E216E6-1BE5-494F-AEF2-BC29AD4E625CQ37335328-FA503CCC-A6B0-40CA-8311-746CB6FCF639Q37580373-2A67B123-ED30-462F-A3C7-C62D506A81B2Q37656042-D6687719-50F4-4A47-B911-7D16E154D78AQ37842189-107ACED7-AE1F-4B11-9872-1F9374643D19Q38809079-8FAA9C4C-7225-4A80-A23D-5DE428AFF3ACQ39101208-82AEBDFE-C594-4B96-87FD-347243E5E74CQ39169397-645849D8-7C0D-458E-B8C4-F91FAC9B6583Q39270094-F8E8A6E9-36D3-4187-848F-B6B039C9ADFFQ39317226-F8066F1F-3987-43C4-90DD-917FD44CC0EDQ39651517-3709D1F0-E19F-4FF2-B8A2-53522AD2B509Q40264699-C6ADFFA8-56E1-4A2A-AB0A-CC5B0A7328C5Q40290981-A382AB9D-B4DC-4A48-AF05-FCF6DFAD3BBFQ40291509-94E0624D-5E2A-4984-A86D-36A34BC6FD46Q40296602-8B300C82-C2A5-4C2D-8AC7-8FFDC9A72F27Q40297395-7FA2F3DC-1BDB-45AF-A006-8A275DA3BC0EQ40304321-A4E89B07-B251-41E2-B6D5-5D331CEBF0A5Q40304590-4619B4CC-0699-424E-AAE2-42E3441BB0D4Q40308371-D2CF8625-0C21-4D3D-A50C-7B2CCD8CF141Q40400327-5986A92E-50C3-4222-9262-38DC74623880
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Jochen Autschbach
@ast
Jochen Autschbach
@en
Jochen Autschbach
@es
Jochen Autschbach
@nl
Jochen Autschbach
@sl
type
label
Jochen Autschbach
@ast
Jochen Autschbach
@en
Jochen Autschbach
@es
Jochen Autschbach
@nl
Jochen Autschbach
@sl
prefLabel
Jochen Autschbach
@ast
Jochen Autschbach
@en
Jochen Autschbach
@es
Jochen Autschbach
@nl
Jochen Autschbach
@sl
P1053
S-5472-2016
P106
P21
P31
P3829
P496
0000-0001-9392-877X