about
Understanding E2 versus SN2 Competition under Acidic and Basic ConditionsActivation Strain Analysis of SN2 Reactions at C, N, O, and F Centers.Structural interpretation of J coupling constants in guanosine and deoxyguanosine: modeling the effects of sugar pucker, backbone conformation, and base pairing.Differential stabilization of adenine quartets by anions and cations.Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes.Pi-pi stacking tackled with density functional theoryChemical basis for the recognition of trimethyllysine by epigenetic reader proteins.Nonlinear d(10)-ML2 Transition-Metal Complexes.B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double StrandsHalogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective.The activation strain model and molecular orbital theory: understanding and designing chemical reactions.Macrocycles All Aflutter: Substitution at an Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones.Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model.Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model.Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-π Interactions.Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism.Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis.Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.Cesium's Off-the-Map Valence Orbital.Scope and limitations of an efficient four-component reaction for dihydropyridin-2-ones.Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes.Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization.X2Y2 isomers: tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te).Symmetrical P4 cleavage at cobalt half sandwich complexes [(η5-C5H5)Co(L)] (L = CO, NHC)--a computational case study on the mechanism of symmetrical P4 degradation to P2 ligands.Inter- and intramolecular dispersion interactions.In silico design of heteroaromatic half-sandwich RhI catalysts for acetylene [2+2+2] cyclotrimerization: evidence of a reverse indenyl effect.How the disulfide conformation determines the disulfide/thiol redox potential.Self-assembly of N3-substituted xanthines in the solid state and at the solid-liquid interface.Theoretical study of the structure and bonding in ThC2 and UC2.Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding.Aggregation and cooperative effects in the aldol reactions of lithium enolates.Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes.Role of the variable active site residues in the function of thioredoxin family oxidoreductases.Enhanced π-Back-Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n ] Complexes: A DFT Study.Origin of the "endo rule" in Diels-Alder reactions.Aromaticity and antiaromaticity in 4-, 6-, 8-, and 10-membered conjugated hydrocarbon rings.Absolute rates of hole transfer in DNA.Thermodynamics of the Cu(II) μ-thiolate and Cu(I) disulfide equilibrium: a combined experimental and theoretical study.The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity.
P50
Q28658172-259D2CC7-526E-43DB-80AB-0C558EFC042FQ30840160-ADAFD49A-C916-40B9-96EB-8BF546016F0EQ33477032-24D8DC37-1B39-40AE-9300-ED1886DE4BA0Q33696630-971BD764-A954-4F8C-B53B-337D9F94E12FQ34446996-387BA050-86E6-48FD-80EB-CB8BDBCB6C0DQ36087700-43CF6777-35EF-4646-8232-C5CE3FFB8B19Q36358096-1E82393F-9665-484F-83B7-4319FB320C96Q36990171-534A79AF-FADE-43FC-9CC0-D3EE09A9013FQ37480461-8458069F-FB8A-4335-BCAF-BD898F04EC76Q37580392-066138CA-9AAB-4DBB-A95C-8EBF26878305Q38202017-B37C6521-1A82-481F-8CE1-78B62109F509Q38636770-95B3060C-1944-44C3-94DD-A37377117539Q39013222-CD35E84F-4103-4CB7-B8AB-9FE6D185172BQ39266241-102AC267-0E9F-4C6C-B517-62F4DB3F0B31Q41707643-D286AF33-2151-4466-ACA1-F0F81CA59C66Q42039156-F079FB7D-F079-43A4-A7FB-2A1B585CF4EBQ42196851-C64A6AC3-323D-4831-BC82-28E520CE18EFQ42209969-AEEAE72C-1B63-4E8C-8B3F-CC436EAECB70Q42359708-FB78E157-F6EE-471B-B5D4-C112A58B4964Q43178593-BB132686-85D3-48BB-ADDF-79838AAED827Q43462796-E2011BE2-C58A-47C6-836B-35182A1F4279Q43666548-6BA0B6F4-BE8F-43A8-904A-05122C7F7680Q43837741-F392444C-4A02-43F8-BDE2-19CE064D8DFCQ43912478-1EF93010-F0F0-45CD-AA5D-33ADB1CFDACDQ43957483-30CB0397-0C2D-401D-A79C-B92B7A95DCAAQ44300861-1D331389-0AA0-452B-9C08-FDB41222E4F4Q44653978-00946072-626B-4A71-84C3-AE4E7244E8EDQ44820349-F6E0FB62-4C1D-4A73-B226-1D2531AB86D8Q45017659-26DDD6E2-E71E-4B48-B1B8-0149657B987FQ45196750-B951680C-36E2-4C4A-A3DE-B5597C51FAF7Q45278991-8E69A599-6B1A-4C9E-84B6-4B1314407D12Q46094689-770A09B8-7485-40EA-A8C4-21D2312572F8Q46213092-143C16DD-5703-4A17-AEBC-85267B0F7E95Q46379729-F4F6C56C-3249-4B85-BAA8-75300D74CED6Q46471563-3CD2A13A-14D7-4282-B643-85469D3D8EA3Q46562358-683C653B-A5C9-4C25-9BB8-B6A3D7B88014Q46602194-45179561-07E0-4F34-8B6E-E6B8C7FE0C8DQ46758702-7413DBDA-F691-4188-AD22-DF220B5FC127Q46856787-E16BB302-40C3-42D2-A72F-1EFDB5CD82B3Q46883401-6082AEDD-7B09-479E-88AD-56B447C9EAA7
P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
F. Matthias Bickelhaupt
@ast
F. Matthias Bickelhaupt
@nl
Friedrich Matthias Bickelhaupt
@en
Friedrich Matthias Bickelhaupt
@es
type
label
F. Matthias Bickelhaupt
@ast
F. Matthias Bickelhaupt
@nl
Friedrich Matthias Bickelhaupt
@en
Friedrich Matthias Bickelhaupt
@es
prefLabel
F. Matthias Bickelhaupt
@ast
F. Matthias Bickelhaupt
@nl
Friedrich Matthias Bickelhaupt
@en
Friedrich Matthias Bickelhaupt
@es
P106
P1153
35204711700
P21
P2456
P31
P496
0000-0003-4655-7747