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Discovery of Novel Liver-Stage Antimalarials through Quantum SimilarityA synthetic, catalytic and theoretical investigation of an unsymmetrical SCN pincer palladacyclePrediction of conformationally dependent atomic multipole moments in carbohydratesRealistic sampling of amino acid geometries for a multipolar polarizable force fieldThe irreducible bundle: Further structure in the kinetic energy distributionArylthio- and arylseleno-substituted s-heptazines.Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiationModeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP-oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution.Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide-water complex, and the sulfanilamide dimer.Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogsNature of E2X2 σ(4c-6e) of the X---E-E---X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.Electrostatic potentials and average electron densities of bioisosteres in methylsquarate and acetic acid.Ligand size dependence of U-N and U-O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis.Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.Behavior of Halogen Bonds of the Y-X⋅⋅⋅π Type (X, Y=F, Cl, Br, I) in the Benzene π System, Elucidated by Using a Quantum Theory of Atoms in Molecules Dual-Functional Analysis.Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysis.Using (FH)2 and (FH)3 to Bridge the σ-Hole and the Lone Pair at P in Complexes with H2 XP, for X=CH3 , OH, H, CCH, F, Cl, NC, and CN.Dynamic and static behavior of the H...π and E...π interactions in EH₂ adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis.Covalency hinders AnO2(H2O)(+)→ AnO(OH)2(+) isomerisation (An = Pa-Pu).Can HN[double bond, length as m-dash]NH, FN[double bond, length as m-dash]NH, or HN[double bond, length as m-dash]CHOH bridge the σ-hole and the lone pair at P in binary complexes with H2XP, for X = F, Cl, NC, OH, CN, CCH, CH3, and H?Dynamic and static behavior of hydrogen bonds of the X-H···π type (X = F, Cl, Br, I, RO and RR'N; R, R' = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis.Trimethylaluminum: Bonding by Charge and Current Topology.Aluminum monocation basicity and affinity scales.Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme.Synthesis and Isolation of the Titanium-Scandium Endohedral Fullerenes-Sc2 TiC@Ih -C80 , Sc2 TiC@D5h -C80 and Sc2 TiC2 @Ih -C80 : Metal Size Tuning of the Ti(IV) /Ti(III) Redox Potentials.The relationship between the strength of hydrogen bonding and spin crossover behaviour in a series of iron(III) Schiff base complexes.Quantum mechanical studies of lincosamides.Geometry Optimization with Machine Trained Topological AtomsA computational study on the complexation of Np(V) with N,N,N',N'-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs.Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds.A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN.Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths.Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis.Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.Thorium-ligand multiple bonds via reductive deprotection of a trityl group.Gas-phase interactions between lead(II) ions and thiouracil nucleobases: a combined experimental and theoretical study.Halogen Bonds in Novel Polyhalogen Monoanions.Coordination of N2 and Other Small Molecules to the Phosphorus Centre of RPW(CO)5 : A Theoretical Study on the Janus Facets of the Stabilization/Activation Problem.Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.
P2860
Q28547092-D0142E69-E339-4BC7-B79C-B96FDA604A3CQ28603481-CC6DA79B-9E9C-4EE1-BCFD-62CA3587CA44Q28829476-A6B3B195-97F7-41E3-90BF-DDAC02AB7087Q28831358-407763A8-0744-4DC8-96F0-44103716329DQ30047439-75C49EE0-F4CD-4DC0-AE64-FC0A0F8B3A38Q30101090-6553AD4E-99C3-4FF6-9AC6-DF3FE055714BQ33788947-8E8F2A45-7DE9-401C-8F42-02D0076BD390Q35202159-5EDD7BC6-5426-4935-8C58-8F47F4580847Q35967179-AF2A02A9-6A14-4D61-9D46-204FD581B6AEQ36379040-BAFD3517-7A9A-4E85-B6EF-78BAD53E9310Q36597422-BF9ADADC-6157-4651-9872-3E32911AA21DQ38864950-FDAA4875-8E6E-45A6-8ABD-B2B5C4171562Q38895189-827AF221-083D-44BE-8F84-61FF45F8EC18Q38933930-206B4BD1-8182-4B6F-A957-CE506F533035Q39089664-5CD546B6-3B91-48A4-B48E-286632340FE6Q39813900-0B876048-EFCE-4EA8-8AAA-7E452EF8876CQ39900039-47F96C98-768C-49B1-97CF-9BF25C111F91Q39989055-8BE36581-8056-4CEA-B3EF-7C6A276C448FQ40051480-AC3B670B-A3FA-4095-BF51-2241E3D0814EQ40092630-EDA6C8D9-9CF5-42FD-87E2-BF23BF082ADDQ40361333-44E9D933-8F61-410A-BF88-1B1DF7A31882Q40449267-A7CA0A19-063F-46BF-8243-557A8F9A3B73Q40518326-9DCD4EC5-6FB6-444E-95F2-A265CAB8B963Q40606831-BB08EDEF-63AF-4CE8-AF12-09B2B6C8F4FFQ41025185-17C061ED-A77F-4791-A12B-0C32B2414A68Q41132586-9101C408-DCF8-4274-A699-77EFCE0ADBD1Q41489149-0D05039E-A471-4CB6-AD6F-27E158C9481CQ42177875-0A5D587F-3DD0-4757-B16C-F5DA7A916E5DQ42373906-81AE5DC3-3114-43A9-A543-00D1E0E47B00Q43603823-83902EBF-2BF3-4A07-A565-BFF1B782D45BQ44400094-61063483-20E6-4085-AF02-F46E62F5B737Q44555447-F2A0D8F8-D3C8-42F3-B718-D9071E6AED6CQ45221702-4E92415A-FF9E-4704-B1A3-32B336CA450FQ45898815-51C89BF0-B2E6-4824-B8F7-550C4A9B46E1Q46152943-C65F531A-FDC6-47C7-AA44-91ED4E649E7DQ46196773-F56F9B46-F826-4735-BDA6-D9448C542086Q46225371-5A72E9BB-7B18-4E6B-B2B1-37DF14D79AA1Q46371303-511E8CFD-891D-450E-81C5-4348E2A29EEDQ46403904-E968BDE3-B193-416E-A704-98F70E76DCADQ46451606-5573CDA2-540A-40A6-B3B5-3AE2FE46CF90
P2860
description
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 2007
@uk
name
The Quantum Theory of Atoms in Molecules
@en
The Quantum Theory of Atoms in Molecules
@nl
type
label
The Quantum Theory of Atoms in Molecules
@en
The Quantum Theory of Atoms in Molecules
@nl
prefLabel
The Quantum Theory of Atoms in Molecules
@en
The Quantum Theory of Atoms in Molecules
@nl
P356
P1476
The Quantum Theory of Atoms in Molecules
@en
P356
10.1002/9783527610709
P577
2007-01-26T00:00:00Z