Density functional theory for transition metals and transition metal chemistry.
about
QM/MM molecular dynamics studies of metal binding proteinsThe photochemistry of transition metal complexes using density functional theoryRole of substrate dynamics in protein prenylation reactionsSolution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methodsSolution Structure of Mycobacterium tuberculosis NmtR in the Apo State: Insights into Ni(II)-Mediated AllosteryMetal Ion Modeling Using Classical MechanicsValidation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction.Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis.Synthesis of end-functionalized polyacetylenes that contain polar groups by employing well-defined palladium catalysts.A unified set of experimental organometallic data used to evaluate modern theoretical methods.The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers.CO adsorption on the GaPd(1[combining macron]1[combining macron]1[combining macron]) surface: a comparative DFT study using different functionals.Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO)n+ (n = 1-9).Carboxylate shifts steer interquinone electron transfer in photosynthesis.Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexesAerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2.Bimetallic reductive elimination from dinuclear Pd(III) complexes.Force field independent metal parameters using a nonbonded dummy model.Metal-organic charge transfer can produce biradical states and is mediated by conical intersections.The dynamics of zinc sites in proteins: electronic basis for coordination sphere expansion at structural sites.X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core.Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study.Simulations of allosteric motions in the zinc sensor CzrA.A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion.Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear fac-Re(I)(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils.Synthesis, Cu(II) complexation, 64Cu-labeling and biological evaluation of cross-bridged cyclam chelators with phosphonate pendant armsThe open-cubane oxo-oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O-O bond formation in the S4 state.An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era.Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins.A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force fieldDFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful FragmentatN-Heterocyclic Carbene Capture by Cytochrome P450 3A4Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool.Perspective: Quantum mechanical methods in biochemistry and biophysics.Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism.Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy.Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.
P2860
Q26823476-559CA193-418C-4732-831F-B1C0C8F83382Q27006563-FD40BC13-A423-4784-B7E1-07BB2B9FE018Q27027513-4F81EC7B-C85D-4CFE-A945-E3E2FDD74A63Q27677493-9AA0075D-29C6-44C9-A01C-6E441CB28716Q27677867-D20516CF-F309-4741-9E99-73C28BEE5DA9Q30363020-1E333C92-22DB-44CD-A29E-3355B4F3C603Q30596810-D5FB000D-04AB-4249-A485-A91C9545CC69Q30843863-18BAD691-9F3F-4DCD-A094-7988501BDFBCQ31097281-437A72CA-EDD7-4412-8C5E-3BD0A82912DDQ31118770-03FE977A-D681-464E-8485-2FAF9C00973DQ31150445-B28ECC73-F8CB-4E89-8C65-4082CA8A7B54Q33363203-228B9A1A-3478-43BD-9CEA-B65FE3C02BB3Q33534974-8760E845-9C49-4915-AC12-642D0CD3CAA9Q33775242-FDA7400C-4528-4CA6-A92A-EBBCF73BAFE4Q33797202-6BE14F29-EF32-44BF-9A85-77FC8B32C7A6Q34083234-05223962-632C-432A-8D63-16B388EEB956Q34139243-63E83E42-2EDD-40B5-B85E-7FF5C5CC74FAQ34267064-6420E8C2-6F05-4F8A-8ADC-95328E450609Q34320556-74FD9105-D1AF-4FD0-B84D-0ED87671F33EQ35347793-3CDEF951-91B1-4CD6-902D-A58E9298815DQ35460611-6A9AB8B8-478E-4B12-A5E0-D1C62471681BQ35639966-CC33531A-CA46-478F-B09E-B6ECCF25D550Q35684824-93392E56-6966-4B4B-9C60-8D3A647E8C40Q35783590-2AE4D179-7CA8-4F11-B2FD-0641DE3AA246Q35854861-1ADF23F4-11CF-4C13-936B-256C41312030Q35903130-1851BC97-737B-436D-A0B2-B84FBB45F2E4Q36158900-6AB9BE6D-97C0-440B-AD45-49894C9B6FFAQ36291655-45A9C4A7-1F6B-4D74-A537-B688D465D1E5Q36373904-EE3C9C4A-34DE-4263-9D17-B145281E9E01Q36398911-2EE65DEB-1AFD-4EE9-ACB0-3838C00A87B1Q36530285-12E6BF19-5DE9-4F49-8E06-BDF878664C1FQ36644630-3EFED14A-0A5C-46E5-9CBE-14E0819DDA4FQ36786982-A4E7032B-7261-444A-83FE-EB3594011258Q36960632-B114FFA0-423C-4FE7-ABA8-0628D0BF6DCCQ37062535-E68AAC14-CD61-49C3-9C36-F3C7E57BE119Q37336204-A3DD7B66-7D18-48E9-85A9-801A0E0DC640Q37341806-54497C95-95CE-4955-88FA-604171129DEAQ37475167-7FC81D5B-E371-4EBC-9153-808FE285FAD2Q37644141-4269E516-56A5-409A-9845-F8331959E779Q37646323-39CF076A-C72B-4E7B-AC9E-B140D0E4351B
P2860
Density functional theory for transition metals and transition metal chemistry.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 21 October 2009
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Density functional theory for transition metals and transition metal chemistry.
@en
Density functional theory for transition metals and transition metal chemistry.
@nl
type
label
Density functional theory for transition metals and transition metal chemistry.
@en
Density functional theory for transition metals and transition metal chemistry.
@nl
prefLabel
Density functional theory for transition metals and transition metal chemistry.
@en
Density functional theory for transition metals and transition metal chemistry.
@nl
P2860
P356
P1476
Density functional theory for transition metals and transition metal chemistry.
@en
P2860
P304
10757-10816
P356
10.1039/B907148B
P407
P577
2009-10-21T00:00:00Z