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在“SpringerLink电子期刊”中，命中：106条，耗时：0.0739631 秒

在所有数据库中总计命中：458条

1. Host-guest complex of nabumetone: β-cyclodextrin: quantum chemical study and QTAIM analysis

作者： Nadjia Bensouilah ; Baya Boutemeur-Kheddis…

关键词：Nabumetoneβ ; Cyclodextrin ; DFT ; DFTD ; ONIOM2 ; NBO ; QTAIM

刊名：Journal of Inclusion Phenomena and Macrocyclic Chemistry

出版年：2017

2. Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

作者： Halina Szatylowicz ; Aneta Jezierska ; Nina Sadlej-Sosnowska

关键词：Nucleic acids base pairs ; Hydrogen bond ; HF ; DFT ; QTAIM ; NBO ; Electron density

刊名：Structural Chemistry

出版年：2016

3. Role of Lanthanide-Ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated Ln^{I I I}(Ln=Tb, Dy, Ho, Er) complexes

作者： TULIKA GUPTA ; GUNASEKARAN VELMURUGAN ; THAYALAN RAJESHKUMAR…

关键词：Lanthanides ; magnetic anisotropy ; ligand field environment ; QTAIM and wiberg bond index analysis ; single ion magnets.

刊名：Journal of Chemical Sciences

出版年：2016

4. Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory

作者： Darío J. R. Duarte ; Margarida S. Miranda…

关键词：Cyclopropanone ; Cyclopropanone derivatives ; Electronic charge density ; Laplacian ; QTAIM analysis

刊名：Structural Chemistry

出版年：2016

5. A theoretical study of the strong interactions between carbon dioxide and OH⁺ and NH₂ ⁺ products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively

作者： Darío J. R. Duarte ; Margarida S. Miranda…

关键词：Hole–lump interaction ; Degree of covalency ; Laplacian ; QTAIM analysis ; NBO analysis ; LMOEDA

刊名：Structural Chemistry

出版年：2016

6. A topological analysis of the bonding in [M2(CO)10] and [M3(μ-H)3(CO)12] complexes (M = Mn, Tc,

作者： Juan F. Van der Maelen ; Javier A. Cabeza

关键词：Quantum theory of atoms in molecules (QTAIM) ; Electron localization function (ELF) ; Source function (SF) ; Transition metal carbonyl complexes ; Multicenter bonding

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

7. First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X:

作者： Andrzej KoleŻyński ; Wojciech Szczypka

关键词：Carbon clathrates ; WIEN2k DFT calculations ; electronic structure ; Bader’s QTAiM analysis

刊名：Journal of Electronic Materials

出版年：2016

8. By how many tautomerisation routes the Watson–Crick-like A·C* DNA base mispair is linked with the wobble mismatches? A QM/QTAIM vision from a biological point of view

作者： Ol’ha O. Brovarets’ ; Dmytro M. Hovorun

关键词：DNA biosynthesis ; Spontaneous point mutations ; Nucleobase mispair ; AC/CA incorporation errors ; DPT ; Mutagenic tautomer ; B3LYP and MP2 ; QTAIM

刊名：Structural Chemistry

出版年：2016

9. DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses

作者： R. Behjatmanesh-Ardakani ; F. Pourroustaei-Ardakani…

刊名：Journal of Molecular Modeling

出版年：2016

10. Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent

作者： Michal Malček ; Lukáš Bučinský ; Zuzana Barbieriková…

关键词：26 ; Dichlorophenolindophenolate ; Electronic structure ; Molecular dynamics ; Proton transfer ; QTAIM ; Solvent effects

刊名：Journal of Molecular Modeling

出版年：2016

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