Molecular dynamicsLangevin dynamicsatomic trajectoriestime-dependent propertiessoft-spheresThe Multiple Scattering Xα method is used to discuss the bonding between Th and Ni in Th(η 5-C 5H 5) 2(μ-PH 2) 2Ni(CO) 2.doi:10.1016/0166-1280(87)80007-6M.A. Makhyoun...
Structure and bonding in L2M(.mu.-CCR)2ML2 and L2M(.mu.-RC4R)ML2 (L2M = Cp2Zr, Cp2Ti, R2Al, R(NR3)Be, (tmpda)Li, H2B, and H2C+). A molecular orbital study PNVP Kumar,ED Jemmis - 《Journal of the American Chemical Society》 被引量: 58发表: 1988年 ChemInform Abstract: ...
The bonding of acetate, methoxy, thiomethoxy and pyridine to Cu surfaces: a molecular orbital studydoi:10.1016/0039-6028(92)90076-IThe bonding of acetate (CH3COO), methoxy (CH3O), thiomethoxy (CH3S) and pyridine (C5H5N) to copper surfaces has been examined employing semi-empirical MO-SCF...
We sketch the basic principles of natural bond orbital (NBO) theory, including critical discussion of its relationship to alternative bonding concepts and selected illustrations of its application to a broad spectrum of chemical bonding motifs. Particular emphasis is placed on the close NBO connections...
It was found that the XY 2 interactions correspond to weak hyperconjugative donor–acceptor interactions between a non-bonding n(X) molecular orbital (donor orbital) localized on the coordinated halide X ligand and an antibonding σ (Y–Y) molecular orbital (acceptor orbital) localized on the Y...
110. Molecular Forces分子间力 111. Intermolecular Forces分子间作用力112. Hydrogen Bonding氢键 113. Covalent-Network Solids原子晶体114. Compounds化合物 115. The Nomenclature, Composition and Structure of Complexes配合物的命名,组成和结构116. Charges, Coordination Numbers, and Geometries电荷数、配位数、...
3D structure of sRANKL were prepared by Schrödinger package (v2018-1): a) adding hydrogen atoms; b) adjusting the ionization and tautomerization state of the protein using PROPKA; c) interactive optimization of the hydrogen bonding network; and d) restrained minimization of the structure (with...
contains Ch (Ch = S, Se) atoms and the naphthalene skeleton. It clearly shows the S–S and Se–Se bonding character, as indicted by the bond critical point between the Ch–Ch centers. Judging from the time-dependent DFT (TD-DFT) calculations (Supplementary Figs.2and4), the UV ...
R. Isomer-specific hydrogen bonding as a design principle for bidirectionally quantitative and redshifted hemithioindigo photoswitches. J. Am. Chem. Soc. 139, 10956–10959 (2017). Article CAS Google Scholar Shaabani, A. & Zahedi, M. Semiempirical molecular orbital calculation of azobenzene: ...
Intramolecular hydrogen bonding: A semiempirical correlation with simple molecular orbital theoryPublications which have suggested the participation of hydrogen 2 p orbitals in hydrogen bonds and bonds to hydrogen are cited. Particular reference is made to intramolecular hydrogen bonds in conjugated carbonyl ...