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JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, ISSN 0037-9980, 01/2015, Volume 73, Issue 1, pp. 43 - 56
Journal Article
by Lin, XF and Sun, CK and Yao, LF and Chen, YS and Yang, SY
ACTA CHIMICA SINICA, ISSN 0567-7351, 08/2010, Volume 68, Issue 16, pp. 1553 - 1560
The geometries of hydrogen-bond dimers between DNA bases (adenine, thymine, guanine and cytosine) and guanine, cis-O-6-alkylguanine and trans-O-6-alkylguanine... 
hydrogen-bond | AB-INITIO | CHEMISTRY, MULTIDISCIPLINARY | CYTOSINE | DENSITY | atom in molecule (AIM) | DNA bases | guanine | alkylation | DIHYDROGEN BOND | ENERGIES | ADENINE-THYMINE | PAIRS
Journal Article
by Xie, J and Qin, S and Tang, DY and Hu, CW
ACTA CHIMICA SINICA, ISSN 0567-7351, 05/2010, Volume 68, Issue 10, pp. 969 - 974
The activation of ammonia by Ni atom was investigated at the UB3LYP/6-311++G(3df,3pd) level All the stationary points were analyzed by the Quantum Theory of... 
TRANSLATIONAL ENERGY-DEPENDENCE | quantum theory of atom-in-molecule (QTAIM) | COMPLEXES | DECOMPOSITION | CHEMISTRY, MULTIDISCIPLINARY | SC | METHANE | N - H bond activation | Ni catalyst | density functional theory | NH3 | TRANSITION-METAL CATIONS | BOND | MATRIX-ISOLATION | CATALYSTS
Journal Article
by Xu, Y and Hua, E
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, ISSN 0251-0790, 09/2018, Volume 39, Issue 9, pp. 1954 - 1960
All possible molecular structures of chelating mono-protic ionic liquids(PILs) composed of N-alkyl (hexyl, octyl and 2-ethylhexyl) ethylenediaminum cations... 
DENSITY | Natural bond orbital (NBO) | TRIFLUOROMETHANESULFONATE | Density functional theory | Inter-molecular hydrogen bonding | Protic ionic liquid | CHEMISTRY, MULTIDISCIPLINARY | Atoms in molecules theory (AIM)
Journal Article
by Lu, T and Chen, QX
ACTA PHYSICO-CHIMICA SINICA, ISSN 1000-6818, 2018, Volume 34, Issue 5, pp. 503 - 513
Numerous real space functions have been purposed so far for unveiling chemically interesting molecular electronic structure characteristics, such as chemical... 
Electron localization Function | Chemical bond | REACTIVITY | CHEMISTRY, PHYSICAL | Laplacian of electron density | LOCALIZATION FUNCTION | DESCRIPTORS | AROMATICITY | Wavefunction analysis | TOPOLOGICAL ANALYSIS | Density functional theory | Atoms in molecules | Electron density | Deformation density
Journal Article
by Zheng, J and Xing, LR and Li, D
ACTA PHYSICO-CHIMICA SINICA, ISSN 1000-6818, 08/2017, Volume 33, Issue 11, pp. 2133 - 2140
This monograph focuses on recent progress in the research field of metallophilicity, in combination of our latest results on Cu(I)-based cyclic trinuclear... 
Reduced density gradient | LUMINOPHORES | CU-3(PYRAZOLATE) | LIGHT | CHEMISTRY, PHYSICAL | Cuprophilicity | Phosphorescent emissive state | WEAK | PHOSPHORESCENCE | COPPER(I) COMPLEXES | Halogen bond | SYSTEMS | Frontal packing | Quantum theory of atoms in molecules | CLUSTER | BOND | METAL-COMPLEXES
Journal Article
by Tian, LF and Zhang, CH and Qu, N and Bi, YT and Zhang, HX and Pan, QJ
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, ISSN 0251-0790, 04/2018, Volume 39, Issue 4, pp. 749 - 757
To explore the interaction between tetrapyrrolic ligand and low-valent uranium ion, double-layered Sandwich-like complexes PzU(m)PzU(m)Pz(labeled as... 
Electronic structure | APPROXIMATION | Relativistic density functional theory | CRYSTAL-STRUCTURE | Stability of isomer | Quantum theory of atoms in molecule( QTAIM) | QUANTUM-THEORY | CHEMISTRY, MULTIDISCIPLINARY | Sandwich-like tetrapyrrolic uranium complex | MOLECULES
Journal Article
by Wu, Y and Fan, CE and Zhang, LN and Kong, YX
ACTA CHIMICA SINICA, ISSN 0567-7351, 11/2011, Volume 69, Issue 22, pp. 2682 - 2690
The interaction mechanisms between protonated betaine cation ([Hbet](+)) and bis(trifluoromethylsulfonyl)imide anion ([Tf2N](-)) were investigated at the... 
CHEMICAL NATURE | H-bonds | CHEMISTRY, MULTIDISCIPLINARY | natural population analysis (NPA) | SOLVENTS | [Hbet][Tf2N] | MOLTEN-SALTS | BONDS | CHEMISTRY | NBO | SOLUBILIZING METAL-OXIDES | ionic liquids | atoms in molecules (AIM) | CHLORIDE
Journal Article
by Yi, PG and Liu, ZJ and Wang, ZX and Hou, B and Yu, XY and Li, XF
ACTA CHIMICA SINICA, ISSN 0567-7351, 06/2012, Volume 70, Issue 12, pp. 1347 - 1354
The structures of 2-(3'-hydroxy-2'-pyridyl)benzoxazole (HPyBO) with alkali (or alkaline earth) metal ions (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) were fully... 
BENZENE | intramolecular proton transfer | AB-INITIO | cation-pi interaction | CHEMISTRY, MULTIDISCIPLINARY | BENZOXAZOLE | MP2 | QUANTUM-CHEMISTRY | natural bond orbital (NBO) | DIHYDROGEN BOND | atoms in molecules (AIM) | DENSITY-FUNCTIONAL THEORY | ENERGIES | BINDING | density function theory (DFT)
Journal Article
ACTA CHIMICA SINICA, ISSN 0567-7351, 03/2010, Volume 68, Issue 6, pp. 493 - 500
The two optimized stable lithium bonding and hydrogen bonding co-existing complexes, CH3SLi center dot center dot center dot CH3SH, were found on the potential... 
BLUE-SHIFT | CH3SLi | DIHYDROGEN | natural bond orbital theory | MOLECULAR-STRUCTURE | co-existing of lithium bond and hydrogen bond | solvent effect | atoms-in-molecules theory | CO | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
ACTA CHIMICA SINICA, ISSN 0567-7351, 03/2009, Volume 67, Issue 6, pp. 499 - 506
The optimized stable CH3SH center dot center dot center dot HOCl hydrogen bond and CH3SH center dot center dot center dot ClOH halogen bond complexes were... 
halogen bond | VAN | natural bond orbital theory | COMPLEXES | CRYSTAL-STRUCTURES | DIMERS | CHEMISTRY, MULTIDISCIPLINARY | UREAS | MOLECULES | HOCl | CH3SH | THIOUREAS | RADII | NITROGEN | atoms-in-molecules theory | INTERMOLECULAR INTERACTIONS | hydrogen bond
Journal Article
by Wu, Y and Zhang, TT and Li, JR
ACTA CHIMICA SINICA, ISSN 0567-7351, 08/2009, Volume 67, Issue 16, pp. 1851 - 1858
The interaction mechanisms between the cation and anion in 1-ethyl-3-methyl-imidazolium cysteine ionic liquids [Emim][Cys] were investigated at the... 
CATALYSIS | DESIGN | TEMPERATURE IONIC LIQUIDS | amino acid ionic liquid | H-bond | CHEMISTRY, MULTIDISCIPLINARY | natural population analysis (NPA) | NATURAL AMINO-ACIDS | [Emim][Cys] | natural bond orbital (NBO) | IR spectra | atoms in molecules (AIM) | MICROWAVE SYNTHESIS
Journal Article
by Cai, WF and Wang, XH and Li, LC and Tian, AM
ACTA PHYSICO-CHIMICA SINICA, ISSN 1000-6818, 10/2009, Volume 25, Issue 10, pp. 2101 - 2106
A mechanism for the intramolecular O-arylation reaction of N-(ortho-chlorophenyl)benzamide catalyzed by CuX(X=I, Br) was studied using the density functional... 
CARBON | NITROGEN-HETEROCYCLES | CuX | AMIDATION | CHEMISTRY, PHYSICAL | 2-ARYLBENZOXAZOLES | Atoms in molecules theory | ARYL HALIDES | Reaction mechanism | Nature bond orbital theory | N-ARYLATION | Activation energy | MARTINELLIC ACID
Journal Article
by Wu, Y and Zhang, TT and Yu, N
ACTA PHYSICO-CHIMICA SINICA, ISSN 1000-6818, 08/2009, Volume 25, Issue 8, pp. 1689 - 1696
Gas phase ion pairs of the amino acid ionic liquid 1-ethyl-3-methyl-imidazolium asparagine ([Emim] [Asn]) was investigated with density functional theory at... 
CELLS | TEMPERATURE IONIC LIQUIDS | Natural population analysis | Amino acid ionic liquid | CHEMISTRY, PHYSICAL | DENSITY | Intermolecular H-bond | Atoms in molecules theory | MOLECULAR SIMULATION | EXTRACTION | NATURAL AMINO-ACIDS | Density functional theory | FORCE-FIELD | IR spectra | MICROWAVE SYNTHESIS | Interaction energy | RATIONAL DESIGN
Journal Article
ChemPhysChem, ISSN 1439-4235, 11/2019, Volume 20, Issue 21, pp. 2719 - 2719
The Cover Feature illustrates the work by Martín Pendás and Francisco in which chemical bonding is reinterpreted from the statistics of the electron... 
Bonding classification | Electron delocalization | Chemical bonding | Atoms in Molecules
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 09/2007, Volume 13, Issue 28, pp. 7996 - 8006
The AIM parameters at the ring critical point (the electron density and its Laplacian, the total electron energy density and both its components, potential and... 
density functional calculations | HOMA | atoms in molecules theory | aromaticity | NICS | Atoms in molecules theory | Density functional calculations | Aromaticity
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2014, Volume 118, Issue 9, pp. 1663 - 1672
The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and... 
Journal Article
Journal of Applied Crystallography, ISSN 1600-5767, 06/2012, Volume 45, Issue 3, pp. 575 - 580
EDMA is a computer program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules. It locates critical... 
maximum entropy method | discrete electron density | atoms in molecules | CHARGE-DENSITY | REFINEMENT | FUNDAMENTAL PROBLEMS | ALGORITHM | MAXIMUM-ENTROPY METHOD | ATOMS | CRYSTALLOGRAPHY | MOLECULES | Software | Crystallography | Electrons | Crystal structure | Basins | Critical point | Mathematical models | Topology | Electron density | Curvature | Computer programs | Three dimensional
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2006, Volume 27, Issue 4, pp. 491 - 504
The suitability of a hybrid density functional to qualitatively reproduce geometric and energetic details of parallel π‐stacked aromatic complexes is... 
electron density | atoms in molecules | π‐stacking | density functional theory | Density functional theory | π-stacking | Atoms in molecules | Electron density
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2002, Volume 23, Issue 15, pp. 1489 - 1494
The second version of the program package AIM2000 is presented. AIM2000 makes use of the well established theory of atoms in molecules. AIM2000 analyzes the... 
interatomic surfaces | molecular topology | atoms in molecules | average properties | atomic basins | Molecular topology | Atomic basins | Atoms in molecules | Interatomic surfaces | Average properties | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
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