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La ricerca find articoli where soggetti phrase all words 'potential energy function' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 91 riferimenti
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    1. Shevkunov, SV
      Scattering of centimeter radiowaves in a gas ionized by radioactive radiation: Cluster plasma formation

      JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
    2. Shevkunov, SV
      Melting of water molecule clusters in a strong electric field under the conditions modeling Arctic stratosphere

      COLLOID JOURNAL
    3. Li, Q; Liu, XY; Wang, R; Zhu, ZH; Fu, YB; Wang, XL
      Study of analytic potential energy function and stability for PuOn+ with density functional theory

      CHINESE PHYSICS
    4. Meng, DQ; Jiang, G; Liu, XY; Luo, DL; Zhang, WX; Zhu, ZH
      Structures and potential energy functions of Pu-3 molecule

      ACTA PHYSICA SINICA
    5. Luo, DL; Sun, Y; Liu, XY; Jiang, G; Meng, DQ; Zhu, ZH
      Structure and potential energy function investigation on UH and UH2 molecules

      ACTA PHYSICA SINICA
    6. Li, Q; Wang, HY; Jiang, G; Zhu, ZH
      Potential energy function and stability of PuX2+ (X = O, H, N, C)

      ACTA CHIMICA SINICA
    7. Wang, R; Zhu, ZH; Yang, CL
      Study on the analytical potential energy function for C-2, C-2(+) and C-2(-)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    8. Hochlaf, M
      Accurate rovibrational spectroscopic properties of cyanogen and its isotopomers

      JOURNAL OF MOLECULAR SPECTROSCOPY
    9. Sun, LP; Claire, PD; Meroueh, O; Hase, WL
      Dynamics of Ar+CH4/Ni{111} collision-induced desorption

      JOURNAL OF CHEMICAL PHYSICS
    10. Molski, M
      Dipole moment of (ArH+X1)Sigma(+) from analysis of pure rotational and vibration-rotational spectra

      CHEMICAL PHYSICS LETTERS
    11. Sudholt, W; Staib, A; Sobolewski, AL; Domcke, W
      Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. Draznieks, CM; Newsam, JM; Gorman, AM; Freeman, CM; Ferey, G
      De novo prediction of inorganic structures developed through automated assembly of secondary building units (AASBU method)

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    13. Surkus, A
      Reduction of spectra to parameters of an effective Hamiltonian containing the generalized potential energy function: ground state of ArH+

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    14. Bolvig, S; Hansen, PE
      Isotope effects on chemical shifts as an analytical tool in structural studies of intramolecular hydrogen bonded compounds

      CURRENT ORGANIC CHEMISTRY
    15. Ohkubo, YZ; Crippen, GM
      Potential energy function for continuous state models of globular proteins

      JOURNAL OF COMPUTATIONAL BIOLOGY
    16. Liu, XY; Li, Q; Jiang, G; Zhu, ZH; Chen, HD; Jin, XX; Tang, YJ
      The mechanism of microwave excitation in ArS2 system

      ACTA PHYSICA SINICA
    17. Gunes, B; Erkoc, S
      Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    18. Katircioglu, S; Salman, SA; Erkoc, S
      Molecular-dynamics simulation of stepped Si(100) surface

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    19. Erkoc, S; Gunes, B; Gunes, P
      Molecular-dynamics simulations of nickel clusters

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    20. Blanquet, G; Walrand, J; Bredohl, H; Dubois, I
      Fourier transform infrared spectrum of carbon disulphide in the 4v(2)+v(3)band region near 3100 cm(-1)

      MOLECULAR PHYSICS
    21. Kara, I; Kolsuz, N
      Investigation of Li-n, O-Li-n and H-Li-n interactions by molecular dynamics simulation methods

      JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
    22. Ran, M; Zhu, ZH; Jiang, G; Gao, T
      Molecular potential energy function and reaction dynamics for LaH2 (C-2V, (X)over-tilde (2)A(1))

      JOURNAL OF MOLECULAR STRUCTURE
    23. Huang, Z; Zhu, ZH
      Analytical potential energy function for doubly charged diatomic ions

      JOURNAL OF MOLECULAR STRUCTURE
    24. Kang, P; Choo, J; Jeong, M; Kwon, Y
      Molecular structures, conformations, and vibrational spectra of bicyclo[3.1.0]hexane and its oxygen analogues

      JOURNAL OF MOLECULAR STRUCTURE
    25. Back, RA; Robert, D
      Effects of pi* <- n excitation in 4-cyclopentene-1,3-dione

      JOURNAL OF MOLECULAR SPECTROSCOPY
    26. Hochlaf, M
      Ab initio investigation of the diaza-dicarbon CCNN molecule

      JOURNAL OF CHEMICAL PHYSICS
    27. Lee, J; Liwo, A; Ripoll, DR; Pillardy, J; Saunders, JA; Gibson, KD; Scheraga, HA
      Hierarchical energy-based approach to protein-structure prediction: Blind-test evaluation with CASP3 targets

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    28. Ogilvie, JF; Molski, M
      A comparison of approaches for reduction of vibration-rotational spectra of NaCl X (1)Sigma(+) to parameters of radial functions

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    29. Lee, J; Liwo, A; Ripoll, DR; Pillardy, J; Scheraga, HA
      Calculation of protein conformation by global optimization of a potential energy function

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    30. Zanoun, A; Durier, V; Belaidi, A; Vergoten, G
      The SPASIBA force field of aldehydes. Part I: Structure and vibrational wavenumbers of methanal, ethanal and propanal

      JOURNAL OF MOLECULAR STRUCTURE
    31. Durier, V; Zanoun, A; Belaidi, A; Vergoten, G
      The SPASIBA force field of aldehydes. Part II: structure and vibrational wavenumbers of ethandial, propenal and 2-methylpropenal

      JOURNAL OF MOLECULAR STRUCTURE
    32. Gutsev, GL; Rozyczko, PB; Bartlett, RJ; Weatherford, CA
      Does N-2(-) exist? A coupled-cluster study

      JOURNAL OF CHEMICAL PHYSICS
    33. Molski, M
      Electric and magnetic properties of LiH X-1 Sigma(+) from analysis of purerotational and vibration-rotational spectra

      CHEMICAL PHYSICS LETTERS
    34. BOESE R; ANTIPIN MY; BLASER D; LYSSENKO KA
      MOLECULAR-CRYSTAL STRUCTURE OF ACETYLACETONE AT 210 AND 110 K - IS THE CRYSTAL DISORDER STATIC OR DYNAMIC

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. ZHU SB
      THEORETICAL-STUDY OF MOLECULAR CONTAMINATION ON SILICON-WAFERS - INTERACTIONS BETWEEN MOLECULAR CONTAMINANTS AND THE SILICON SURFACE

      Journal of the IEST
    36. PACEY PD
      ANALYTICAL RATE EXPRESSION FOR ASSOCIATION REACTIONS WITH CLASSICAL ROCKING MOTIONS - APPLICATION TO CH3 RECOMBINATION

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    37. TOUBA H; MANSOORI GA
      STRUCTURE AND PROPERTY PREDICTION OF SUB-CRITICAL AND SUPERCRITICAL WATER

      Fluid phase equilibria
    38. GOHARSHADI EK
      DIRECT DETERMINATION OF THE INTERACTION POTENTIALS OF HE-N-2, NE-N-2,AND AR-N-2, FROM THE EXTENDED PRINCIPLE OF CORRESPONDING STATES

      International journal of thermophysics
    39. WANG FH; ZHU ZH; JING FQ
      ANALYTIC POTENTIAL-ENERGY FUNCTION FOR DOUBLY-CHARGED IONS BH2+,CH2+ AND NH2+

      Journal of molecular structure. Theochem
    40. THEODORAKOPOULOS G; PETSALAKIS ID; CHILD MS
      AN AB-INITIO POTENTIAL-ENERGY SURFACE AND SPECTROSCOPIC CONSTANTS FORTHE X-1-SIGMA(+)(G) STATE OF NO2+

      Journal of molecular structure. Theochem
    41. VIGGIANO AA; ARNOLD ST; MORRIS RA
      REACTIONS OF MASS-SELECTED CLUSTER IONS IN A THERMAL BATH GAS

      International reviews in physical chemistry
    42. OLSZEWSKI KA
      AB-INITIO PROTEIN-FOLDING - IS CONFORMATIONAL SPACE SEARCHING ENOUGH

      Polish Journal of Chemistry
    43. Goharshadi, EK; MirAfzali, Z; Tavangar, Z
      Direct determination of the interaction potentials of sulphur hexafluride noble gases from the extended principle of corresponding states

      JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
    44. FRISCHKNECHT AL; MAWHORTER RJ
      THE ANHARMONIC BENDING VIBRATION OF THE NACL DIMER

      Molecular physics
    45. MOON S; KWON Y; CHOO J
      VIBRATIONAL-SPECTRA AND CONFORMATIONS OF 1,4-CYCLOHEXADIENE AND ITS OXYGEN ANALOGS - AB-INITIO AND DENSITY-FUNCTIONAL CALCULATIONS

      Journal of molecular structure
    46. HUANG Z; ZHU ZH
      MOLECULAR-STRUCTURE AND ANALYTICAL POTENTIAL-ENERGY FUNCTION FOR THE HCL2+ (X(1)A') SYSTEM

      Journal of molecular structure
    47. HUANG Z; ZHU ZH
      ANALYTICAL POTENTIAL-ENERGY FUNCTION FOR THE VAN-DER-WAALS MOLECULE HE2NE+

      Journal of molecular structure
    48. Sauer, SPA
      A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule

      CHEMICAL PHYSICS LETTERS
    49. ABILDGAARD J; BOLVIG S; HANSEN PE
      UNRAVELING THE ELECTRONIC AND VIBRATIONAL CONTRIBUTIONS TO DEUTERIUM-ISOTOPE EFFECTS ON C-13 CHEMICAL-SHIFTS USING AB-INITIO MODEL-CALCULATIONS - ANALYSIS OF THE OBSERVED ISOTOPE EFFECTS ON STERICALLY PERTURBED INTRAMOLECULAR HYDROGEN-BONDED O-HYDROXY ACYL AROMATICS

      Journal of the American Chemical Society
    50. NICHOLSON D; PELLENQ RJM
      ADSORPTION IN ZEOLITES - INTERMOLECULAR INTERACTIONS AND COMPUTER-SIMULATION

      Advances in colloid and interface science
    51. YAN GS; XIE JK; XIE DQ
      THEORETICAL-STUDIES OF ROVIBRATIONAL SPECTRUM AND POTENTIAL-ENERGY FUNCTION FOR AR-N-2 COMPLEX

      Chinese Science Bulletin
    52. YAN GS; XIAN H; XIE DQ
      AB-INITIO POTENTIAL-ENERGY SURFACE AND EXCITED VIBRATIONAL-STATES FORTHE ELECTRONIC GROUND-STATE OF LI2H

      Science in China. Series B, Chemistry, life sciences & earth sciences
    53. LI SM; WAMG ML; YANG ZZ
      A HARMONIC POTENTIAL-ENERGY FUNCTION CONS TRUCTED FROM NEW HESSION MATRIX AND ITS APPLICATION

      Gaodeng xuexiao huaxue xuebao
    54. TANDIA A
      NATIVE-OXIDE STRUCTURE INVESTIGATION BY MOLECULAR SIMULATION

      Microelectronic engineering
    55. DURIER V; TRISTRAM F; VERGOTEN G
      MOLECULAR-FORCE FIELD DEVELOPMENT FOR SACCHARIDES USING THE SPASIBA SPECTROSCOPIC POTENTIAL - FORCE-FIELD PARAMETERS FOR ALPHA-D-GLUCOSE

      Journal of molecular structure. Theochem
    56. BORISENKO KB; KOLONITS M; ROZSONDAI B; HARGITTAI I
      ELECTRON-DIFFRACTION STUDY OF THE NITROGEN-DIOXIDE MOLECULAR-STRUCTURE AT 294, 480, AND 691 K

      Journal of molecular structure
    57. LAGANT P; VERGOTEN G
      ESTIMATION OF AN UREY-BRADLEY FORCE-FIELD FROM AB-INITIO CALCULATIONS

      Journal of molecular structure
    58. CAMINATI W; DANIELI R; FANTONI AC; LOPEZ JC
      RING-PUCKERING MOTION IN 1-CHLORO-CYCLOPENTENE - ROTATIONAL SPECTRUM AND AB-INITIO CALCULATIONS

      Journal of molecular spectroscopy
    59. KOVACS A; BORISENKO KB; PONGOR G
      AN APPLICATION OF THE DFT-BASED SCALED QUANTUM-MECHANICAL FORCE-FIELDMETHOD TO A WEAKLY BONDED SYSTEM - N2O4

      Chemical physics letters
    60. TROE J
      RIGIDITY FACTORS IN UNIMOLECULAR REACTIONS

      Berichte der Bunsengesellschaft fur Physikalische Chemie
    61. SURKUS A
      TEST OF ACCURACY OF DIATOMIC POTENTIAL-ENERGY FUNCTION CALCULATED BY INVERSION OF SPECTROSCOPIC DATA

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    62. SURKUS A
      THE INVERSION OF SPECTROSCOPIC DATA TO THE DIATOMIC EFFECTIVE HAMILTONIAN CONTAINING THE GENERALIZED POTENTIAL-ENERGY FUNCTION - GROUND-STATE OF PBO

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    63. YAN GS; XIE JK; XIE DQ
      THEORETICAL-STUDIES OF ROVIBRATIONAL SPECTRUM AND POTENTIAL-ENERGY FUNCTION FOR AR-N-2 COMPLEX

      Chinese Science Bulletin
    64. XIE DQ; YAN GS
      AN SCF-CI METHOD FOR DETERMINING THE POTENTIAL-ENERGY SURFACE OF A TRIATOMIC MOLECULE

      Science in China. Series B, Chemistry, life sciences & earth sciences
    65. LAHMAR S; BENLAKHDAR Z; CHAMBAUD G
      THEORETICAL-STUDY OF THE X(2)B(1), A(2)A(1) AND B-2(2) STATES OF H2SE+

      Journal of molecular structure. Theochem
    66. OGILVIE JF
      THE ELECTRIC POLARITY (GES-)-GE--NUMBERS OF PURE ROTATIONAL AND VIBRATION-ROTATIONAL SPECTRA( FROM ANALYSIS OF ONLY FREQUENCIES AND WAVE)

      Molecular physics
    67. TAMAI Y; TANAKA H; NAKANISHI K
      MOLECULAR-DYNAMICS STUDY OF POLYMER-WATER INTERACTION IN HYDROGELS .2. HYDROGEN-BOND DYNAMICS

      Macromolecules
    68. KIM JS; JEONG RH; PARK SH; AHN BJ; NO KT
      MONTE-CARLO SIMULATIONS OF NE, AR, KR, AND XE ENCAPSULATED IN CS3NA9-A ZEOLITE

      Journal of physical chemistry
    69. TRISTRAM F; DURIER V; VERGOTEN G
      THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF A SERIES OF ALIPHATIC-ALCOHOLS AS OBTAINED USING THE SPECTROSCOPIC POTENTIAL SPASIBA

      Journal of molecular structure
    70. TRISTRAM F; DURIER V; VERGOTEN G
      THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF A SERIES OF ALIPHATIC ETHERS OBTAINED USING THE SPECTROSCOPIC POTENTIAL SPASIBA

      Journal of molecular structure
    71. CHEATHAM CM; HUANG M; MEINANDER N; KELLY MB; HALLER K; CHIANG WY; LAANE J
      A COMPUTER-CONTROLLED APPARATUS FOR LASER-INDUCED FLUORESCENCE SPECTROSCOPY IN A SUPERSONIC JET

      Journal of molecular structure
    72. PESLHERBE GH; HASE WL
      STATISTICAL ANHARMONIC UNIMOLECULAR RATE CONSTANTS FOR THE DISSOCIATION OF FLUXIONAL MOLECULES - APPLICATION TO ALUMINUM CLUSTERS

      The Journal of chemical physics
    73. OGILVIE JF
      INTRAMOLECULAR DYNAMICS OF SMALL MOLECULES - EMPIRICAL-EVALUATION OF ADIABATIC AND NONADIABATIC CORRECTIONS

      Berichte der Bunsengesellschaft fur Physikalische Chemie
    74. OGILVIE JF
      ELECTRIC POLARITY (BRCL-)-BR--FACTOR FROM ANALYSIS OF FREQUENCIES OF PURE ROTATIONAL AND VIBRATION-ROTATIONAL SPECTRA( AND ROTATIONAL G)

      Journal of the Chemical Society. Faraday transactions
    75. OGILVIE JF; UEHARA H; HORIAI K
      VIBRATION-ROTATIONAL SPECTRA OF GAF AND MOLECULAR-PROPERTIES OF DIATOMIC FLUORIDES OF ELEMENTS IN GROUP-13

      Journal of the Chemical Society. Faraday transactions
    76. GERBER PR; MULLER K
      MAB, A GENERALLY APPLICABLE MOLECULAR-FORCE FIELD FOR STRUCTURE MODELING IN MEDICINAL CHEMISTRY

      Journal of computer-aided molecular design
    77. SUK JE; NO KT
      DETERMINATION OF NET ATOMIC CHARGES USING A MODIFIED PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY METHOD .5. APPLICATION TO SILICON-CONTAINING ORGANIC-MOLECULES AND ZEOLITES

      Bulletin of the Korean Chemical Society
    78. XIE JK; XIE DQ; YAN GS; TIAN AM
      THEORETICAL-STUDIES ON POTENTIAL-ENERGY F UNCTION AND THE ISOTOPIC EFFECTS OF VIBRATIONAL-SPECTRA FOR HYPOFLUOROUS ACID

      Gaodeng xuexiao huaxue xuebao
    79. ABRAMENKOV AV
      COMPUTATIONAL ASPECTS OF DIRECT AND REVER SE PROBLEMS FOR HINDERED INTERNAL-ROTATION MODELS

      Zurnal fiziceskoj himii
    80. OGILVIE JF
      QUANTITATIVE-ANALYSIS OF ADIABATIC AND NONADIABATIC EFFECTS IN THE VIBRATION-ROTATIONAL SPECTRA OF DIATOMIC-MOLECULES

      Journal of physics. B, Atomic molecular and optical physics
    81. ELBAYYARI Z; ERKOC S
      BULK AND SURFACE-PROPERTIES OF ALUMINUM - A MOLECULAR-DYNAMICS SIMULATION

      Materials chemistry and physics
    82. DZIEMBOWSKA T
      INTRAMOLECULAR HYDROGEN-BONDING

      Polish Journal of Chemistry
    83. PESLHERBE GH; HASE WL
      A COMPARISON OF CLASSICAL TRAJECTORY AND STATISTICAL UNIMOLECULAR RATE THEORY CALCULATIONS OF AL-3 DECOMPOSITION

      The Journal of chemical physics
    84. OGILVIE JF
      ANALYSIS OF VIBRATION-ROTATIONAL SPECTRA OF BIH

      Journal of the Chinese Chemical Society
    85. OGILVIE JF; ODDERSHEDE J; SAUER SPA
      EVALUATION OF ADIABATIC AND NONADIABATIC EFFECTS FROM VIBRATION-ROTATIONAL SPECTRA OF LIH CHI (1)SIGMA(+)

      Chemical physics letters
    86. OGILVIE JF; LIAO SC
      ELECTRIC AND MAGNETIC MOLECULAR-PROPERTIES FROM ANALYSIS OF VIBRATION-ROTATIONAL SPECTRAL DATA OF SAMPLES MEASURED WITHOUT APPLIED FIELDS -APPLICATION TO GAH(1)SIGMA(+)

      Chemical physics letters
    87. OGILVIE JF; LIAO SC; UEHARA H; HORIAI K
      ANALYSIS OF INFRARED-SPECTRA OF GASEOUS TIF

      Canadian journal of physics
    88. OGILVIE JF; HO MCC
      ADIABATIC AND NONADIABATIC EFFECTS IN THE VIBRATION-ROTATIONAL SPECTRA OF CARBON OXIDE CO X(1)SIGMA+

      Zhongguo wuli xuekan
    89. TANAKA H; NAKANISHI K
      STRUCTURE OF AQUEOUS-SOLUTIONS OF AMPHIPHILES - T-BUTYL ALCOHOL AND UREA SOLUTIONS

      Fluid phase equilibria
    90. NAKANISHI K
      COMPUTER-SIMULATIONS ON AQUEOUS-SOLUTIONS OF SOME NONELECTROLYTES

      Chemical Society reviews
    91. GUTSEV GL
      STRUCTURE OF ANIONS OF X2-HALIDES WHERE ( X=F, CL, BR, I) OF FCL- ANDH2- INTERHALIDE

      Zurnal neorganiceskoj himii


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Documento generato il 04/08/20 alle ore 05:26:37