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Results: 1-25 | 26-39
Results: 1-25/39
EFFICIENCY OF POST-HARTREE-FOCK FORCE-FIELD FOR THE INTERPRETATION OFVIBRATIONAL-SPECTRA OF N,N-DIMETHYLNITRAMINE
Authors: KHAIKIN LS GRIKINA OE PEREVOZCHIKOV VI KRAMARENKO SS SHLYAPOCHNIKOV VA BOGGS JE
Citation: Ls. Khaikin et al., EFFICIENCY OF POST-HARTREE-FOCK FORCE-FIELD FOR THE INTERPRETATION OFVIBRATIONAL-SPECTRA OF N,N-DIMETHYLNITRAMINE, Russian chemical bulletin, 47(8), 1998, pp. 1514-1525
STRUCTURAL RELAXATIONS AND ENERGY EFFECTS OF INTRAMOLECULAR MOTIONS IN N,N-DIMETHYLNITRAMINE - A THEORETICAL-STUDY
Authors: KHAIKIN LS GRIKINA OE PEREVOZCHIKOV VI ABRAMENKOV AV SHLYAPOCHNIKOV VA CORDELL FR BOGGS JE
Citation: Ls. Khaikin et al., STRUCTURAL RELAXATIONS AND ENERGY EFFECTS OF INTRAMOLECULAR MOTIONS IN N,N-DIMETHYLNITRAMINE - A THEORETICAL-STUDY, Russian chemical bulletin, 47(2), 1998, pp. 213-224
VIBRATIONAL-SPECTRUM OF PYRIDAZINE
Authors: VAZQUEZ J GOZALEZ JJL MARQUEZ F BOGGS JE
Citation: J. Vazquez et al., VIBRATIONAL-SPECTRUM OF PYRIDAZINE, Journal of Raman spectroscopy, 29(6), 1998, pp. 547-559
GUIDELINES FOR PRESENTATION OF METHODOLOGICAL CHOICES IN THE PUBLICATION OF COMPUTATIONAL RESULTS - A - AB-INITIO ELECTRONIC-STRUCTURE CALCULATIONS (IUPAC RECOMMENDATIONS 1998)
Authors: BOGGS JE
Citation: Je. Boggs, GUIDELINES FOR PRESENTATION OF METHODOLOGICAL CHOICES IN THE PUBLICATION OF COMPUTATIONAL RESULTS - A - AB-INITIO ELECTRONIC-STRUCTURE CALCULATIONS (IUPAC RECOMMENDATIONS 1998), Pure and applied chemistry, 70(4), 1998, pp. 1015-1018
STRUCTURE AND CONFORMATION OF CYCLOPENTENE, CYCLOHEPTENE AND TRANS-CYCLOOCTENE
Authors: LEONG MK MASTRYUKOV VS BOGGS JE
Citation: Mk. Leong et al., STRUCTURE AND CONFORMATION OF CYCLOPENTENE, CYCLOHEPTENE AND TRANS-CYCLOOCTENE, Journal of molecular structure, 445(1-3), 1998, pp. 149-160
ROTATIONAL SPECTRA OF THE ISOTOPIC-SPECIES OF CHLOROFORM - EXPERIMENTAL AND AB-INITIO STRUCTURES
Authors: COLMONT JM PRIEM D DREAN P DEMAISON J BOGGS JE
Citation: Jm. Colmont et al., ROTATIONAL SPECTRA OF THE ISOTOPIC-SPECIES OF CHLOROFORM - EXPERIMENTAL AND AB-INITIO STRUCTURES, Journal of molecular spectroscopy (Print), 191(1), 1998, pp. 158-175
ROTATIONAL SPECTRUM OF VINYLARSINE
Authors: DREAN P PETITPREZ D DEMAISON J LOPEZ JC ALONSO JL GUILLEMIN JC BOGGS JE
Citation: P. Drean et al., ROTATIONAL SPECTRUM OF VINYLARSINE, Journal of molecular spectroscopy (Print), 190(2), 1998, pp. 365-371
COMBINED QUANTUM-MECHANICAL MOLECULAR MECHANICS MODELING FOR LARGE ORGANOMETALLIC AND METALLOBIOCHEMICAL SYSTEMS - APPLICATION TO VITAMIN-B-12
Authors: BERSUKER IB LEONG MK BOGGS JE PEARLMAN RS
Citation: Ib. Bersuker et al., COMBINED QUANTUM-MECHANICAL MOLECULAR MECHANICS MODELING FOR LARGE ORGANOMETALLIC AND METALLOBIOCHEMICAL SYSTEMS - APPLICATION TO VITAMIN-B-12, Boletin de la Sociedad Chilena de Quimica, 42(3), 1997, pp. 405-419
AB-INITIO STRUCTURAL-ANALYSIS OF FURYLIMIDAZOLES
Authors: VAZQUEZ J GONZALEZ JJL BALLESTER L BOGGS JE
Citation: J. Vazquez et al., AB-INITIO STRUCTURAL-ANALYSIS OF FURYLIMIDAZOLES, Journal of molecular structure. Theochem, 393, 1997, pp. 97-110
AB-INITIO AND MOLECULAR MECHANICS STUDIES OF THIANTHRENE AND SIMILAR MOLECULES
Authors: MASTRYUKOV VS CHEN KH SIMONSEN SH ALLINGER NL BOGGS JE
Citation: Vs. Mastryukov et al., AB-INITIO AND MOLECULAR MECHANICS STUDIES OF THIANTHRENE AND SIMILAR MOLECULES, Journal of molecular structure, 413, 1997, pp. 1-12
A METHOD OF COMBINED QUANTUM-MECHANICAL (QM) MOLECULAR MECHANICS (MM)TREATMENT OF LARGE POLYATOMIC SYSTEMS WITH CHARGE-TRANSFER BETWEEN THE QM AND MM FRAGMENTS
Authors: BERSUKER IB LEONG MK BOGGS JE PEARLMAN RS
Citation: Ib. Bersuker et al., A METHOD OF COMBINED QUANTUM-MECHANICAL (QM) MOLECULAR MECHANICS (MM)TREATMENT OF LARGE POLYATOMIC SYSTEMS WITH CHARGE-TRANSFER BETWEEN THE QM AND MM FRAGMENTS, International journal of quantum chemistry, 63(6), 1997, pp. 1051-1063
INFRARED AND RAMAN-SPECTRA OF 1,1-DIBROMODISILANES AND STO-3G(ASTERISK) CALCULATIONS
Authors: MCKEAN DC EDWARDS HGM LEWIS IR MASTRYUKOV VS BOGGS JE LEONG MK
Citation: Dc. Mckean et al., INFRARED AND RAMAN-SPECTRA OF 1,1-DIBROMODISILANES AND STO-3G(ASTERISK) CALCULATIONS, SPECT ACT A, 52(2), 1996, pp. 199-205
INTRAOPERATIVE PARATHYROID-HORMONE MONITORING AS AN ADJUNCT TO PARATHYROIDECTOMY
Authors: BOGGS JE IRVIN GL MOLINARI AS DERISO GT
Citation: Je. Boggs et al., INTRAOPERATIVE PARATHYROID-HORMONE MONITORING AS AN ADJUNCT TO PARATHYROIDECTOMY, Surgery, 120(6), 1996, pp. 954-958
ACRONYMS USED IN THEORETICAL CHEMISTRY
Authors: BROWN RD BOGGS JE HILDERBRANDT R LIM K MILLS IM NIKITIN E PALMER MH
Citation: Rd. Brown et al., ACRONYMS USED IN THEORETICAL CHEMISTRY, Pure and applied chemistry, 68(2), 1996, pp. 387-456
STRUCTURAL-CHANGES AS A FUNCTION OF TORSIONAL MOTION STUDIED BY AB-INITIO CALCULATIONS .5. B(2)X(4)(X=F, CL, BR)
Authors: SAMDAL S MASTRYUKOV VS BOGGS JE
Citation: S. Samdal et al., STRUCTURAL-CHANGES AS A FUNCTION OF TORSIONAL MOTION STUDIED BY AB-INITIO CALCULATIONS .5. B(2)X(4)(X=F, CL, BR), Journal of molecular structure, 380(1-2), 1996, pp. 43-53
INFRARED AND RAMAN-SPECTRA OF MONOCHLOROBROMODISILANES AND MONOBROMODISILANES, A SCALED AB-INITIO FORCE-FIELD, INTENSITIES, ATOMIC POLAR TENSORS AND EFFECTIVE CHARGES FOR SI2H5CL
Authors: MCKEAN DC MCPHAIL AL EDWARDS HGM LEWIS IR MURPHY WF MASTRYUKOV VS BOGGS JE
Citation: Dc. Mckean et al., INFRARED AND RAMAN-SPECTRA OF MONOCHLOROBROMODISILANES AND MONOBROMODISILANES, A SCALED AB-INITIO FORCE-FIELD, INTENSITIES, ATOMIC POLAR TENSORS AND EFFECTIVE CHARGES FOR SI2H5CL, SPECT ACT A, 51(2), 1995, pp. 215-235
INFRARED AND RAMAN-SPECTRA OF 1,1-DICHLORODISILANE SPECIES - A SCALEDAB-INITIO FORCE-FIELD, ATOMIC POLAR TENSORS, DIPOLE DERIVATIVES AND ATOMIC CHARGES
Authors: MCKEAN DC EDWARDS HGM LEWIS IR MURPHY WF MASTRYUKOV VS BOGGS JE
Citation: Dc. Mckean et al., INFRARED AND RAMAN-SPECTRA OF 1,1-DICHLORODISILANE SPECIES - A SCALEDAB-INITIO FORCE-FIELD, ATOMIC POLAR TENSORS, DIPOLE DERIVATIVES AND ATOMIC CHARGES, SPECT ACT A, 51(13), 1995, pp. 2237-2247
STRUCTURE AND BONDING IN 1-METHYLSILATRANE AND 1-FLUOROSILATRANE
Authors: BOGGS JE PENG CY PESTUNOVICH VA SIDORKIN VF
Citation: Je. Boggs et al., STRUCTURE AND BONDING IN 1-METHYLSILATRANE AND 1-FLUOROSILATRANE, Journal of molecular structure. Theochem, 357(1-2), 1995, pp. 67-73
STRUCTURE AND CONFORMATION OF SOME SATURATED 4-MEMBERED RINGS, CH(2)CH(2)CH(2)X
Authors: MASTRYUKOV VS BOGGS JE
Citation: Vs. Mastryukov et Je. Boggs, STRUCTURE AND CONFORMATION OF SOME SATURATED 4-MEMBERED RINGS, CH(2)CH(2)CH(2)X, Journal of molecular structure. Theochem, 338, 1995, pp. 235-248
INFRARED-SPECTRA OF CHLOROETHANE SPECIES, A SCALED AB-INITIO FORCE-FIELD, INFRARED INTENSITIES, ATOMIC POLAR TENSORS, AND EFFECTIVE CHARGES
Authors: MCKEAN DC MCQUILLAN GP ROBERTSON AHJ MURPHY WF MASTRYUKOV VS BOGGS JE
Citation: Dc. Mckean et al., INFRARED-SPECTRA OF CHLOROETHANE SPECIES, A SCALED AB-INITIO FORCE-FIELD, INFRARED INTENSITIES, ATOMIC POLAR TENSORS, AND EFFECTIVE CHARGES, Journal of physical chemistry, 99(22), 1995, pp. 8994-9002
THE MOLECULAR-CONFORMATION OF METHYL-METHACRYLATE - AN INFRARED AND AB-INITIO STUDY
Authors: BAKER BL ORGILL M OWEN NL STEPHENSON EH WILLIAMS GA MACDONALD JN BOGGS JE
Citation: Bl. Baker et al., THE MOLECULAR-CONFORMATION OF METHYL-METHACRYLATE - AN INFRARED AND AB-INITIO STUDY, Journal of molecular structure, 356(2), 1995, pp. 95-104
THE STRUCTURE OF BICYCLO[3.1.0]HEXANE AS DETERMINED BY ELECTRON-DIFFRACTION AND MICROWAVE SPECTROSCOPY - REINVESTIGATION WITH AB-INITIO CALCULATIONS - CALCULATED STRUCTURE OF BICYCLO[4.1.0]HEPTANE
Authors: SHEN Q MASTRYUKOV VS BOGGS JE
Citation: Q. Shen et al., THE STRUCTURE OF BICYCLO[3.1.0]HEXANE AS DETERMINED BY ELECTRON-DIFFRACTION AND MICROWAVE SPECTROSCOPY - REINVESTIGATION WITH AB-INITIO CALCULATIONS - CALCULATED STRUCTURE OF BICYCLO[4.1.0]HEPTANE, Journal of molecular structure, 352, 1995, pp. 181-191
STRUCTURAL-CHANGES AS A FUNCTION OF TORSIONAL MOTION STUDIED BY AB-INITIO CALCULATIONS .4. THE DEPENDENCE OF THE DYNAMIC BEHAVIOR OF THE STRUCTURAL PARAMETERS FOR H2O2 AND H2S2 ON BASIS-SETS AND COMPARISON WITH EXPERIMENTAL RESULTS
Authors: SAMDAL S MASTRYUKOV VS BOGGS JE
Citation: S. Samdal et al., STRUCTURAL-CHANGES AS A FUNCTION OF TORSIONAL MOTION STUDIED BY AB-INITIO CALCULATIONS .4. THE DEPENDENCE OF THE DYNAMIC BEHAVIOR OF THE STRUCTURAL PARAMETERS FOR H2O2 AND H2S2 ON BASIS-SETS AND COMPARISON WITH EXPERIMENTAL RESULTS, Journal of molecular structure, 346, 1995, pp. 35-40
THE EFFECT OF METHYLATION ON THE STRUCTURE OF URACIL
Authors: MASTRYUKOV VS FAN KN BOGGS JE
Citation: Vs. Mastryukov et al., THE EFFECT OF METHYLATION ON THE STRUCTURE OF URACIL, Journal of molecular structure, 346, 1995, pp. 173-186
INTERPRETATION OF THE VIBRATIONAL-SPECTRA OF NITRAMINES ON THE BASIS OF AB-INITIO CALCULATIONS
Authors: KHAIKIN LS GRIKINA OE SHLYAPOCHNIKOV VA BOGGS JE
Citation: Ls. Khaikin et al., INTERPRETATION OF THE VIBRATIONAL-SPECTRA OF NITRAMINES ON THE BASIS OF AB-INITIO CALCULATIONS, Russian chemical bulletin, 43(12), 1994, pp. 1987-1998
Risultati: 1-25 | 26-39