Investigation of the Potential Surface of Tetraalanine-Peptide by Sequentially Locking the Molecular Dynamic Trajectory of the System in Attraction Basins S. V. KrivovS. F. ChekmarevM. Karplus OriginalPaper Pages: 877 - 881
The Role of Sublattices in Chemical Bonding in Molecular Ion Crystals Yu. N. ZhuravlevA. S. Poplavnoi OriginalPaper Pages: 882 - 887
A Density Functional Study of Ozone and Oxygen Surface Structures on Ni(110) I. I. ZakharovI. N. ShapavalovaN. F. Tyupalo OriginalPaper Pages: 888 - 893
Quantum-Chemical Calculations of the Structure of the Triplet Reaction Complexes in Anionic Polymerization of Butadiene K. K. KalninshA. F. Podolskii OriginalPaper Pages: 894 - 905
Conformational Analysis of p-Substituted Calix[6]arenes by Molecular Mechanics and Quantum-Chemical Methods A. N. NovikovV. A. BacherikovA. I. Gren OriginalPaper Pages: 906 - 913
Isomerism and Vibrational Spectra of Alkali Metal Perrhenates: Ab Initio CISD+Q Calculations V. G. SolomonikA. V. Marenich OriginalPaper Pages: 914 - 919
A New Method of Calculating Multicenter Matrix Elements in MO LCAO Theory Using an Exponential Type Basis B. K. Novosadov OriginalPaper Pages: 920 - 925
Monoaquabis(2,2′-bipyridine)saccharinatozinc(II) Saccharinate. 1. Structural Study by Single Crystal X-Ray Diffraction, FTIR, and DS Calorimetry O. GrupceG. JovanovskiP. Naumov OriginalPaper Pages: 926 - 934
Asymmetry of H2O Molecules in the Liquid State and Its Consequences Yu. Ya. Efimov OriginalPaper Pages: 935 - 945
Some Structural and Thermodynamic Aspects of Solvation of Single Ions. 1. Thermodynamic Characteristics of Solvation of Single-Charged Ions in Water and Methanol and Their Structural Terms V. I. Parfenyuk OriginalPaper Pages: 946 - 950
Some Structural and Thermodynamic Aspects of Solvation of Single Ions. 2. Salt Effects in Aqueous Solutions of 1–1 Electrolytes V. I. Parfenyuk OriginalPaper Pages: 951 - 955
Modular Analysis of the Crystal Structures of Sulfides and Sulfo Salts with Occupied Tetrahedra of Two Orientations O. V. Frank-Kamenetskaya OriginalPaper Pages: 956 - 966
Indium Perovskite-Like Phases: Synthesis, Crystal Structure Refinement, and Properties I. N. AfanasievaG. M. KuzmichevaE. P. Khlybov OriginalPaper Pages: 967 - 981
Monodentate and Bridging Bidentate Functions of Pyrazine in the Crystal Structures of [Ni(Pz)2{(i-C4H9)2PS2}2] and [Ni(Pz){(i-C4H9)2PS2}2]n L. A. GlinskayaR. F. KlevtsovaS. V. Larionov OriginalPaper Pages: 982 - 988
Crystal Structure of Hexa(μ-bromo)-#x03BC;4-oxo-tetrakis-(1-ethyltetrazole)-tetracopper(II) A. V. VirovetsG. A. BikzhanovaL. G. Lavrenova OriginalPaper Pages: 989 - 994
Crystal and Molecular Structure of 2H- and 2-(p-Tolylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-4-ones B. TashkhodzhaevK. K. TurgunovKh. M. Shakhidoyatov OriginalPaper Pages: 995 - 1001
Electronic Structure, Chemical Bonding, and Properties of Binary Carbides Mx M′y Cz in the Crystalline and Molecular States: XES, XPS, and Quantum-Chemical Studies V. M. CherkashenkoS. Z. NazarovaA. L. Ivanovskii OriginalPaper Pages: 1002 - 1024
Effect of the Basis on the Accuracy of Dipole Moment Estimation for Acetanilide G. A. IsaevaA. V. DmitrievA. N. Rozhkov OriginalPaper Pages: 1025 - 1027
CaBa2Cu2FeO7 Phase: Synthesis, Structure, and Mössbauer Spectra R. A. StukanG. A. KochetovYu. N. Kil'yanov OriginalPaper Pages: 1028 - 1030
Proton-Accepting Ability of Dioxolanes Based on the Parameters of the νOH IR Band in Solution B. N. NarzievN. Mulloev OriginalPaper Pages: 1031 - 1032
Using Correlation Weight Optimization of the Local Invariants of Graphs for QSPR Simulation of Crystal Lattice Energy A. P. ToropovaA. A. Toropov OriginalPaper Pages: 1033 - 1035
Crystal Structure of the Energy Compound Tris(ethylenediamine)nickel(II) Dinitroamidate [Ni(en)3][N(NO2)2]2 G. V. RomanenkoV. L. VarandS. V. Larionov OriginalPaper Pages: 1036 - 1039
Crystal Structure Peculiarities of 2-Methoxycarbonylaminoquinazolone-4 B. TashkhodzhaevK. K. TurgunovKh. M. Shakhidoyatov OriginalPaper Pages: 1040 - 1043