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La ricerca find articoli where soggetti phrase all words 'THEORETICAL CHARACTERIZATION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 68 riferimenti
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    1. Luchow, A; Spangenberg, D; Janzen, C; Jansen, A; Gerhards, M; Kleinermanns, K
      Structure and energetics of phenol(H2O)(n), n <= 7: Quantum Monte Carlo calculations and double resonance experiments

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    2. Botschwina, P; Stoll, H
      The hydrogen-bonded cluster anions Br-center dot center dot center dot HCCH and I-center dot center dot center dot HCCH: results of coupled cluster calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Fang, DC; Harding, LB; Klippenstein, SJ; Miller, JA
      A direct transition state theory based analysis of the branching in NH2+NO

      FARADAY DISCUSSIONS
    4. Sobolewski, AL; Domcke, W
      Photoinduced electron and proton transfer in phenol and its clusters with water and ammonia

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Liu, DS; Wang, LX; Chen, YX; Han, SH; Xie, SJ; Mei, LM
      Geometric properties of charged-(PA)(4)-(PPP)(m)-(PA)(4)-triblock copolymers

      ACTA PHYSICA SINICA
    6. Esteruelas, MA; Lledos, A; Martin, M; Maseras, F; Oses, R; Ruiz, N; Tomas, J
      Synthesis and characterization of mixed-phosphine osmium polyhydrides: Hydrogen delocalization in [OsH5P3](+) systems

      ORGANOMETALLICS
    7. Brown, PJ; Sirringhaus, H; Harrison, M; Shkunov, M; Friend, RH
      Optical spectroscopy of field-induced charge in self-organized high mobility poly(3-hexylthiophene) - art. no. 125204

      PHYSICAL REVIEW B
    8. Parekunnel, T; O'Brien, LC; Kellerman, TL; Hirao, T; Elhanine, M; Bernath, PF
      Fourier transform emission spectroscopy of CuCl

      JOURNAL OF MOLECULAR SPECTROSCOPY
    9. Wilson, PJ; Bradley, TJ; Tozer, DJ
      Hybrid exchange-correlation functional determined from thermochemical dataand ab initio potentials

      JOURNAL OF CHEMICAL PHYSICS
    10. Jansen, A; Gerhards, M
      Anharmonic vibrational frequencies of proton transfer coordinates in the clusters of aromatic molecules with water

      JOURNAL OF CHEMICAL PHYSICS
    11. Li, GH; Guo, H
      Efficient calculation of resonance positions and widths using doubled Chebyshev autocorrelation functions

      CHEMICAL PHYSICS LETTERS
    12. Himmer, U; Roduner, E
      The addition reaction of X to O-2 (X = Mn, H, D): isotope effects in intra- and intermolecular energy transfer

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    13. Morgon, NH; Xavier, LA; Riveros, JM
      Gas-phase nucleophilic reactions of Ge(OCH3)(4): experimental and computational characterization of pentacoordinated Ge anions

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    14. Zojer, E; Buchacher, P; Wudl, F; Cornil, J; Calbert, JP; Bredas, JL; Leising, G
      Excited state localization in organic molecules consisting of conjugated and nonconjugated segments

      JOURNAL OF CHEMICAL PHYSICS
    15. Wang, BS; Hou, H; Gu, YS
      Mechanism and rate constant of the reaction of atomic hydrogen with propyne

      JOURNAL OF CHEMICAL PHYSICS
    16. Tarakeshwar, P; Lee, SJ; Lee, JY; Kim, KS
      Ab initio study of benzene-BX3 (X = H, F, Cl) interactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Buil, ML; Esteruelas, MA; Modrego, J; Onate, E
      Synthesis and characterization of (PPr3i)(2)(CO)HRu(mu-H)-(mu-OMe)Ir(cod):an unusual example of a heterometallic complex containing a mixed hydrido-alkoxide bridge

      NEW JOURNAL OF CHEMISTRY
    18. Himmer, U; Dilger, H; Roduner, E; Pan, JJ; Arseneau, DJ; Fleming, DG; Senba, M
      Kinetic isotope effect in the gas-phase reaction of muonium with molecularoxygen

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Yurtsever, E
      Multiple bipolaron formation in oligothiophenes

      SYNTHETIC METALS
    20. Castarlenas, R; Esteruelas, MA; Gutierrez-Puebla, E; Jean, Y; Lledos, A; Martin, M; Tomas, J
      Synthesis and characterization of OsH2Cl[kappa N,kappa O-(ON = CR2)]((PPr3)-Pr-i)(2) (CR2 = C(CH2)(4)CH2, R = CH3): Influence of the L-2 ligand on the nature of the H-2 unit in OsH2ClL2((PPr3)-Pr-i)(2) (L-2 = ON = CR2, NH = C(Ph)C6H4) complexes

      ORGANOMETALLICS
    21. Brabec, CJ; Johansson, H; Cravino, A; Sariciftci, NS; Comoretto, D; Dellepiane, G; Moggio, I
      The spin signature of charged photoexcitations in carbazolyl substituted polydiacetylene

      JOURNAL OF CHEMICAL PHYSICS
    22. VANHAARE JAEH; HAVINGA EE; VANDONGEN JLJ; JANSSEN RAJ; CORNIL J; BREDAS JL
      REDOX STATES OF LONG OLIGOTHIOPHENES - 2 POLARONS ON A SINGLE-CHAIN

      Chemistry (Weinheim)
    23. Litorja, M; Ruscic, B
      A photoionization study of the hydroperoxyl radical, HO2, and hydrogen peroxide, H2O2

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    24. BAKER LA; SU SJ
      AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE REACTION NH2-]H-2+N2O(NO)

      Chemical physics
    25. KIRMSE B; DELON A; JOST R
      THE NO2 VIBRONIC LEVELS NEAR THE X(2)A(1)-A(2)B(2), CONICAL INTERSECTION OBSERVED BY LASER-INDUCED DISPERSED FLUORESCENCE

      The Journal of chemical physics
    26. MAR PL; WERPETINSKI KS; COOK M
      A STUDY OF THE REACTION H-2-REVERSIBLE-ARROW-HO2-REVERSIBLE-ARROW-O+OH AT 4 LEVELS OF DENSITY-FUNCTIONAL THEORY(O)

      Chemical physics letters
    27. WOLF M; YANG DL; DURANT JL
      A COMPREHENSIVE STUDY OF THE REACTION NH2-]PRODUCTS - REACTION-RATE COEFFICIENTS, PRODUCT BRANCHING FRACTIONS, AND AB-INITIO CALCULATIONS(NO)

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    28. GILARDONI F; WEBER J; BAIKER A
      MECHANISM OF THE VANADIUM OXIDE-CATALYZED SELECTIVE REDUCTION OF NO BY NH3 - A QUANTUM-CHEMICAL MODELING

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    29. MEBEL AM; LIN MC
      REACTIONS OF NOX WITH NITROGEN HYDRIDES

      International reviews in physical chemistry
    30. WU XDT; HAYES EF
      HO2 ROVIBRATIONAL EIGENVALUE STUDIES FOR NONZERO ANGULAR-MOMENTUM

      The Journal of chemical physics
    31. JUNGKAMP TPW; SEINFELD JH
      PREDICTION OF BOND-DISSOCIATION ENERGIES AND TRANSITION-STATE BARRIERS BY A MODIFIED COMPLETE BASIS-SET MODEL CHEMISTRY

      The Journal of chemical physics
    32. KENDRICK B; PACK RT
      GEOMETRIC PHASE EFFECTS IN THE RESONANCE-SPECTRUM, STATE-TO-STATE TRANSITION-PROBABILITIES AND BOUND-STATE-SPECTRUM OF HO2

      The Journal of chemical physics
    33. ZUPAN A; BURKE K; EMZERHOF M; PERDEW JP
      DISTRIBUTIONS AND AVERAGES OF ELECTRON-DENSITY PARAMETERS - EXPLAINING THE EFFECTS OF GRADIENT CORRECTIONS

      The Journal of chemical physics
    34. KENDRICK B
      THE EFFECTS OF PSEUDOMAGNETIC FIELDS IN MOLECULAR-SPECTRA AND SCATTERING

      International journal of quantum chemistry
    35. STALLCOP JR; PARTRIDGE H; LEVIN E
      AB-INITIO POTENTIAL-ENERGY SURFACES AND ELECTRON-SPIN-EXCHANGE CROSS-SECTIONS FOR H-O-2 INTERACTIONS

      Physical review. A
    36. EVLETH EM; DEMARE GR; CAO HZ; COLLIN GJ
      THEORETICAL CHARACTERIZATION OF THE THERMODYNAMICS OF THE PHOTOISOMERIZATIONS OF ETHYLENE AND PROPYLENE

      Journal of photochemistry and photobiology. A, Chemistry
    37. BELJONNE D; COLBERT MCB; RAITHBY PR; FRIEND RH; BREDAS JL
      ELECTRONIC-PROPERTIES OF DINUCLEAR RUTHENIUM-ACETYLIDE COMPLEXES - ELECTROCHEMICAL AND THEORETICAL CHARACTERIZATION

      Synthetic metals
    38. DIAU EWG; SMITH SC
      TEMPERATURE-DEPENDENCE OF RATE COEFFICIENTS AND BRANCHING RATIOS FOR THE NH2-STATE THEORY(NO REACTION VIA MICROCANONICAL VARIATIONAL TRANSITION)

      Journal of physical chemistry
    39. FULLE D; HAMANN HF; HIPPLER H; TROE J
      HIGH-PRESSURE RANGE OF ADDITION-REACTIONS OF HO .2. TEMPERATURE AND PRESSURE-DEPENDENCE OF THE REACTION HO-DOUBLE-LEFT-RIGHT-ARROW-HOCO-]H+CO2(CO)

      The Journal of chemical physics
    40. BENNATI M; NEMETH K; SURJAN PR; MEHRING M
      ZERO-FIELD-SPLITTING AND PI-ELECTRON SPIN-DENSITIES IN THE LOWEST EXCITED TRIPLET-STATE OF OLIGOTHIOPHENES

      The Journal of chemical physics
    41. KENDRICK B; PACK RT
      GEOMETRIC PHASE EFFECTS IN H-2 SCATTERING .1. SURFACE FUNCTION SOLUTIONS IN THE PRESENCE OF A CONICAL INTERSECTION(O)

      The Journal of chemical physics
    42. KENDRICK B; PACK RT
      GEOMETRIC PHASE EFFECTS IN H-2 SCATTERING .2. RECOMBINATION RESONANCES AND STATE-TO-STATE TRANSITION-PROBABILITIES AT THERMAL ENERGIES(O)

      The Journal of chemical physics
    43. BOZZELLI JW; DEAN AM
      O- A POSSIBLE NEW ROUTE FOR NOX FORMATION IN FLAMES(NNH )

      International journal of chemical kinetics
    44. GARCIA JR; FERNANDEZ SF; DIAZ SLP; CRESPO RD; DIAZ JMF; RUEDA AG; ROVIRA JMV; OLIVARES J
      ANALYSIS OF SINGLE-MODE OPTICAL WAVE-GUIDES BY MEANS OF AN EQUIVALENTOPTICAL WAVE-GUIDE TECHNIQUE

      Optical engineering
    45. SHALABI AS; KAMEL KA; ASSEM MM
      THEORETICAL CHARACTERIZATION AND MANY-BODY EXPANSION ANALYSIS OF BF3,BCL3, ALF3 AND ALCL3 INTERACTIONS

      Theoretica Chimica Acta
    46. PAN JJ; SENBA M; ARSENEAU DJ; GONZALEZ AC; KEMPTON JR; FLEMING DG
      MU- KINETIC ISOTOPE EFFECTS IN UNIMOLECULAR DISSOCIATION(NO )

      Journal of physical chemistry
    47. VARANDAS AJC; VORONIN AI
      POTENTIAL-ENERGY SURFACES FOR THE LOW-LYING (2)A STATES OF HO2 VIA A MULTIVALUED DOUBLE MANY-BODY EXPANSION - MODELING BASIC ATTRIBUTES

      Journal of physical chemistry
    48. BARCLAY VJ; DATEO CE; HAMILTON IP; KENDRICK B; PACK RT; SCHWENKE DW
      ANOMALOUS SYMMETRIES OF THE ROVIBRATIONAL STATES OF HO2 - CONSEQUENCES OF A CONICAL INTERSECTION

      The Journal of chemical physics
    49. SONG KY; PESLHERBE GH; HASE WL; DOBBYN AJ; STUMPF M; SCHINKE R
      COMPARISON OF QUANTUM AND SEMICLASSICAL VARIATIONAL TRANSITION-STATE MODELS FOR THE HO2-]H-2 MICROCANONICAL RATE-CONSTANT(O)

      The Journal of chemical physics
    50. KENDRICK B; PACK RT
      POTENTIAL-ENERGY SURFACES FOR THE LOW-LYING (2)A'' AND (2)A' STATES OF HO2 - USE OF THE DIATOMICS IN MOLECULES MODEL TO FIT AB-INITIO DATA

      The Journal of chemical physics
    51. HONMA K
      LASER-INITIATED HALF-REACTION STUDY OF H-2-]OH+O(O)

      The Journal of chemical physics
    52. PACK RT; BUTCHER EA; PARKER GA
      ACCURATE 3-DIMENSIONAL QUANTUM PROBABILITIES AND COLLISION LIFETIMES OF THE H-2 COMBUSTION REACTION(O)

      The Journal of chemical physics
    53. DUAN XF; PAGE M
      AB-INITIO VARIATIONAL TRANSITION-STATE THEORY CALCULATIONS FOR THE O-ENERGY SURFACES(NH2 HYDROGEN ABSTRACTION REACTION ON THE 4A' AND 4A'' POTENTIAL)

      The Journal of chemical physics
    54. WALCH SP
      COMPUTED POTENTIAL-ENERGY SURFACES AND MINIMUM ENERGY PATHWAYS FOR CHEMICAL-REACTIONS

      Journal of the Chinese Chemical Society
    55. WALCH SP; PARTRIDGE H
      ACCURATE ENERGETICS FOR THE UNIMOLECULAR DECOMPOSITION OF HN2

      Chemical physics letters
    56. WOLF M; YANG DL; DURANT JL
      KINETIC-STUDIES OF NHX RADICAL REACTIONS

      Journal of photochemistry and photobiology. A, Chemistry
    57. SMITH IWM; STEWART DWA
      LOW-TEMPERATURE KINETICS OF REACTIONS BETWEEN NEUTRAL FREE-RADICALS -RATE CONSTANTS FOR THE REACTIONS OF OH RADICALS WITH N-ATOMS (103-GREATER-THAN-OR-EQUAL-TO-T K-GREATER-THAN-OR-EQUAL-TO-294) AND WITH O-ATOMS HAN-OR-EQUAL-TO-T/K-GREATER-THAN-OR-EQUAL-TO-294)/

      Journal of the Chemical Society. Faraday transactions
    58. DUCHOVIC RJ; PETTIGREW JD
      AN APPLICATION OF CONVENTIONAL TRANSITION-STATE THEORY TO COMPUTE HIGH-PRESSURE LIMIT THERMAL RATE COEFFICIENTS FOR THE REACTION - ARROW-H(D)O-2-ASTERISK-REVERSIBLE-ARROW-OH(D)+O(O)

      Journal of physical chemistry
    59. DIAU EW; YU T; WAGNER MAG; LIN MC
      KINETICS OF THE NH2- EFFECTS OF TEMPERATURE ON THE TOTAL RATE-CONSTANT AND THE OH(NO REACTION )H2O BRANCHING RATIO/

      Journal of physical chemistry
    60. BARONE V
      CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE OF THE HO2 MOLECULAR-SYSTEM BY A DENSITY-FUNCTIONAL APPROACH

      The Journal of chemical physics
    61. OKADA S; TEZAKI A; MIYOSHI A; MATSUI H
      PRODUCT BRANCHING FRACTIONS IN THE REACTIONS OF NH(A(1)DELTA) AND NH(X(3)SIGMA(-)) WITH NO

      The Journal of chemical physics
    62. SEEGER S; SICK V; VOLPP HR; WOLFRUM J
      LASER APPLICATIONS IN CHEMISTRY AND BIOLOGY - STIMULATION, OBSERVATION, AND MANIPULATION

      Israel Journal of Chemistry
    63. HACK W; WAGNER HG
      ELEMENTARY REACTIONS OF NH(A(1)DELTA) AND NH(X(3)SIGMA) WITH N, O ANDNO

      Berichte der Bunsengesellschaft fur Physikalische Chemie
    64. KLIMO V; BITTEREROVA M; BISKUPIC S; URBAN J
      QUASI-CLASSICAL TRAJECTORY STUDY OF H-]OH+O AT TEMPERATURES FROM 500 TO 2000-K(O2)

      Chemical physics
    65. STEPHENS JW; MORTER CL; FARHAT SK; GLASS GP; CURL RF
      BRANCHING RATIO OF THE REACTION NH2-TEMPERATURES(NO AT ELEVATED)

      Journal of physical chemistry
    66. VARANDAS AJC
      EXCITATION-FUNCTION FOR H- A STUDY OF ZERO-POINT ENERGY EFFECTS AND ROTATIONAL DISTRIBUTIONS IN TRAJECTORY CALCULATIONS(O2 REACTION )

      The Journal of chemical physics
    67. ROBINS KA; FARLEY JW; TOTO JL
      AB-INITIO STUDY OF NITROXIDE, HNO-

      The Journal of chemical physics
    68. DURANT JL; ROHLFING CM
      TRANSITION-STATE STRUCTURES AND ENERGETICS USING GAUSSIAN-2 THEORY

      The Journal of chemical physics


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 29/10/20 alle ore 11:59:46