Electron pairing and chemical bondsPONEC, R.Collection of Czechoslovak chemical communications. 1994, Vol 59, Num 3, pp 505-516, issn 0010-0765Article

Sliding mechanisms of soliton lattice and vibrational coupling for trans-polyacetyleneMORI, Y.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 1998, Vol 314-15, pp 113-118, issn 1058-725XConference Paper

Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation StudyYUEYING CHU; BING HAN; ANMIN ZHENG et al.Journal of physical chemistry. C. 2013, Vol 117, Num 5, pp 2194-2202, issn 1932-7447, 9 p.Article

Energetics of the α-Sic(0001)-(3 x 3) surface reconstructionBADZIAG, P.Surface science. 1998, Vol 402-04, pp 822-826, issn 0039-6028Conference Paper

α-SiC(0001)√3 × √3 surface, possible models for the reconstructionBADZIAG, P.Surface science. 1995, Vol 337, Num 1-2, pp 1-7, issn 0039-6028Article

MNDO study of some [6]pracyclophanes with unsaturated chainsCHI-KIN WONG; YU-SAN CHEUNG; WONG, H. N. C et al.Journal of chemical research. Synopses (Print). 1993, Num 8, pp 308-309, issn 0308-2342Article

Semibuckminsterfullerene : MNDO study of a hemispherical triindenotriphenyleneFAUST, R; VOLLHARDT, K. C. P.Journal of the Chemical Society. Chemical communications. 1993, Num 19, pp 1471-1473, issn 0022-4936Article

A quantum-chemical study of the mechanism of ionic conductivity in alkali borate glassesKONDAKOVA, O. A; ZYUBIN, A. S; DEMBOVSKY, S. A et al.Glass physics and chemistry. 2000, Vol 26, Num 5, pp 418-424, issn 1087-6596Article

Effect of electronic charge on oxygen atom of oxygen-containing oxidizers on characteristics of reactive rocket fuelsBABKIN, V. A; MINSKER, K. S; SANGALOV, Yu. A et al.International journal of polymeric materials (Print). 2000, Vol 47, Num 2-3, pp 329-342, issn 0091-4037Article

MNDO study of vicinal dihydrides of C₇₀ : interpretation of relative stability on the basis of electronic and molecular structuresRATHNA, A; JAYARAMAN CHANDRASEKHAR.Current science (Bangalore). 1993, Vol 65, Num 10, pp 768-771, issn 0011-3891Article

A new carbon rich model of the α-sic(0001)√3 × √3 surface reconstructionBADZIAG, P.Surface science. 1998, Vol 412-13, pp 502-508, issn 0039-6028Article

Calculation of vibrational frequencies of sulphur compounds using semiempirical molecular orbital methods (AM1, PM3, NMDO)FAUSTO, R.Journal of molecular structure. 1994, Vol 323, pp 267-277, issn 0022-2860Article

Quantum chemical study of the network modification in vitreous B2O3ZYUBIN, A. S; DEMBOVSKY, S. A; KONDAKOVA, O. A et al.Journal of non-crystalline solids. 1998, Vol 224, Num 3, pp 291-298, issn 0022-3093Article

Optical properties of positively charged oxygen vacancy in silica and germanosilicate glassesSOKOLOV, V. O; SULIMOV, V. B.Glass physics and chemistry. 1998, Vol 24, Num 6, pp 485-489, issn 1087-6596Article

Can hydrogen stabilize the α-SiC(0001)√3 × √3 surface ?BADZIAG, P.Surface science. 1996, Vol 352-54, pp 396-400, issn 0039-6028Conference Paper

The electrostatic potential in the semiempirical molecular orbital approximationCUMMINS, P. L; GREADY, J. E.Chemical physics letters. 1994, Vol 225, Num 1-3, pp 11-17, issn 0009-2614Article

Electrical-field mapping of some anions and cations of adenine and guanineMOHAN, C. G; ANIL KUMAR; MISHRA, P. C et al.International journal of quantum chemistry. 1993, Vol 48, Num 4, pp 233-238, issn 0020-7608Article

Clustering of molecular hydrogen anion (H_-3) on a Li⁺ @ C₆₀ surfaceLIU, Z.International journal of hydrogen energy. 2007, Vol 32, Num 16, pp 3987-3989, issn 0360-3199, 3 p.Article

Theoretical evidence for a C₆₀ Window mechanismMURRY, R. L; SCUSERIA, G. E.Science (Washington, D.C.). 1994, Vol 263, Num 5148, pp 791-793, issn 0036-8075Article

Isolated and embedded cluster modelling of the oxygen vacancy in α-quartzSULIMOV, V. B; PISANI, C; CORA, F et al.Solid state communications. 1994, Vol 90, Num 8, pp 511-514, issn 0038-1098Article

Electric field mapping and structure-activity relationships for some neurotransmitters : serotonin congenersSANTHOSH, C; MISHRA, P. C.Journal of molecular structure. Theochem. 1994, Vol 306, Num 1, pp 77-81, issn 0166-1280Article

Second-order nonlinear optical properties and molecular conformationARNOLD, J; DOLATA, D. P.Optical engineering (Bellingham. Print). 1993, Vol 32, Num 6, pp 1328-1332, issn 0091-3286Article

Tetraphosphorus decoxide P4O10 : electronic structure, vibrational spectrum, and thermodynamic propertiesSLIVKO, S. A; KRIVOVYAZOV, E. L.Russian journal of inorganic chemistry. 1993, Vol 38, Num 11, pp 1740-1745, issn 0036-0236Article

Fluorination of carbon nanotubes within the molecular cluster methodLEBEDEV, N. G; ZAPOROTSKOVA, I. V; CHERNOZATONSKII, L. A et al.Microelectronic engineering. 2003, Vol 69, Num 2-4, pp 511-518, issn 0167-9317, 8 p.Conference Paper

n(=1,2,3) dimensional, FT-EPR spectroscopy and MNDO calculations for the interpretation of the HC₁ centre detected in silicate glassesKORDAS, G.Physics and chemistry of glasses. 1996, Vol 37, Num 1, pp 9-12, issn 0031-9090Article