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La ricerca find articoli where soggetti phrase all words 'quantum chemistry' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 436 riferimenti
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    1. Zubarev, VY; Trifonov, RE; Filichev, VV; Ostrovskii, VA; Abell, AD; Edmonds, MK
      Synthesis, X-ray and conformational studies of novel tetrazole-containing macrocycles: 4,13-dioxa-1,7,8,9,17,18,19,20-octaazatricyclo[14.2.1.1(7,10)]icosa-8,10(20),16(19),17-tetraene and 4,14-dioxa-1,7,8,9,10,18,19,20-octaazatricyclo[15.2.1.0(7,10)]icosa-8,10,17(20),18-tetraene

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    2. Abboud, JLM; Foces-Foces, C; Notario, R; Trifonov, RE; Volovodenko, AP; Ostrovskii, VA; Alkorta, I; Elguero, J
      Basicity of N-H- and N-methyl-1,2,3-triazoles in the gas phase, in solution, and in the solid state - An experimental and theoretical study

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    3. Straka, M; Dyall, KG; Pyykko, P
      Ab initio study of bonding trends for f(0) actinide oxyfluoride species

      THEORETICAL CHEMISTRY ACCOUNTS
    4. Bache-Andreassen, L; Uggerud, E
      A mechanistic investigation of the reactions between the tert-butyl methylene oxonium ion [CH2OC(CH3)(3)(+)] and ammonia: competition between substitution, addition-elimination, and elimination

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    5. Villalba, MEC; Guida, JA; Varetti, EL; Aymonino, PJ
      Infrared evidence of NO linkage photoisomerization in Na-2[Fe(CN)(5)NO]center dot 2H(2)O at low temperature: experimental and theoretical (DFT) isotopic shifts from N-15(O), O-18 and Fe-54 species

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    6. Devic, T; Bertran, JN; Domercq, B; Canadell, E; Avarvari, N; Auban-Senzier, P; Fourmigue, M
      Cation radical salts of cyano(ethylenedithio)tetrathiafulvalene with halogenated anions: annihilation of the CN center dot center dot center dot Hal interaction and stabilisation of conducting, antiferromagnetic square or chain-type salts

      NEW JOURNAL OF CHEMISTRY
    7. Volkov, VN; Afanas'ev, VN
      Solvent effects on molecular structure and energetics of 4-nitrophenylnitromethane-triethylamine complexes. Quantum-chemical studies.

      INTERNET JOURNAL OF CHEMISTRY
    8. Gonzalez, C; Allison, TC; Lim, EC
      Hartree-Fock dispersion probe of the equilibrium structures of small microclusters of benzene and naphthalene: Comparison with second-order Moeller-Plesset geometries

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Fraser, GT; Suenram, RD; Lugez, CL
      Investigation of conformationally rich molecules: Rotational spectra of fifteen conformational isomers of 1-octene

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Gonzalez, C; Lim, EC
      Ab initio study of the intermolecular interactions in small benzene clusters: The equilibrium structures of trimer, tetramer, and pentamer

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Bataev, VA; Abramenkov, AV; Godunov, IA
      Ab initio study of the structured and conformations of 2-fluoroethanal in the ground and lowest excited electronic states

      RUSSIAN CHEMICAL BULLETIN
    12. Bruggemann, R; Pudenz, S; Carlsen, L; Sorensen, PB; Thomsen, M; Mishra, RK
      The use of Hasse diagrams as a potential approach for inverse QSAR

      SAR AND QSAR IN ENVIRONMENTAL RESEARCH
    13. Khavryutchenko, V; Khavryutchenko, A; Barthel, H
      Fumed silica synthesis: Influence of small molecules on the particle formation process

      MACROMOLECULAR SYMPOSIA
    14. Khavryutchenko, V; Barthel, H; Nikitina, E
      Fumed silica synthesis: From molecules, protoparticles and primary particles to aggregates and agglomerates

      MACROMOLECULAR SYMPOSIA
    15. Wang, DX; Feng, Y
      Action mechanism of antioxidation and anticorrosion and molecular design for perfluoropolyether fluid additives (I) - Action mechanism of additive and property of donating-accepting electron

      SCIENCE IN CHINA SERIES B-CHEMISTRY
    16. Halgren, TA; Damm, W
      Polarizable force fields

      CURRENT OPINION IN STRUCTURAL BIOLOGY
    17. Perczel, A; Csaszar, AG
      Toward direct determination of conformations of protein building units from multidimensional NMR experiments part II: A theoretical case study of Formyl-L-Valine amide

      CHEMISTRY-A EUROPEAN JOURNAL
    18. Lendvay, G
      Ab initio studies of complexes of HO2 radicals with NH3, H2O, and HF

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    19. Marian, CM; Gastreich, M
      Quantitative structure-property relationships in boron nitrides: The N-15-and B-11 chemical shifts

      SOLID STATE NUCLEAR MAGNETIC RESONANCE
    20. Swalina, CW; Zauhar, RJ; DeGrazia, MJ; Moyna, G
      Derivation of C-13 chemical shift surfaces for the anomeric carbons of oligosaccharides and glycopeptides using ab initio methodology

      JOURNAL OF BIOMOLECULAR NMR
    21. Tamura, H; Miyamoto, A
      Analytical technology - Introduction to computer simulations

      JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS
    22. Cavelier, G; Amzel, LM
      Mechanism of NAD(P)H : quinone reductase: Ab initio studies of reduced flavin

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    23. Maday, Y; Turinici, G
      Numerical analysis of the adiabatic variable method for the approximation of the nuclear Hamiltonian

      ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE
    24. Wang, JL; Li, AX; Li, YH; Zhai, XH; Miao, FM
      Syntheses, biological activity and quantum chemical calculation of aromatic urea derivatives

      ACTA CHIMICA SINICA
    25. Liu, XL; Cheng, QY; Zhou, WH; Zhao, R; Liu, XH; Miao, FM
      Synthesis, crystal and electronic structure, and activities of zinc complexes of N,N-bis(benzimidazol-2-ylmethyl)amine

      ACTA CHIMICA SINICA
    26. Li, JB; Cao, WL; Lin, RS; Yu, QS; Zhang, JC
      QSAR of 1-cyclopropyl-6-fluoro-7-substituted-1,4-dihydro 4-oxoquinoline-3-carboxylic acids for anti-HIV activity

      ACTA CHIMICA SINICA
    27. Stavrov, SS
      Optical absorption band III of deoxyheme proteins as a probe of their structure and dynamics

      CHEMICAL PHYSICS
    28. Chen, WK; Yang, YC; Lu, CH; Xu, J
      A DFT study of structure and molecular spectroscopy of carbon suboxide

      CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
    29. Liu, SX; Li, Y; Cao, H; Xie, XG; Liu, CQ
      Comparison of quantum chemistry calculation methods of nucleic acid base-quartets

      CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
    30. Liang, Y; Mao, YM; Zhong, K; Liang, ZB
      Mass spectrometry and quantum chemistry study on the methanol dehydration to dimethyl ether

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    31. Yang, G; Long, XY
      A quantum chemistry study on the electronic structure of mercapto flotation reagents and its coordination with metal ions

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    32. Borodin, O; Smith, GD; Jaffe, RL
      Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    33. Patkowski, K; Jeziorski, B; Szalewicz, K
      Symmetry-adapted perturbation theory with regularized Coulomb potential

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    34. Shi, WP; Zhou, WQ; Cao, Y; Li, BL; Zhang, ZJ; Teng, YX
      Quantum chemical studies on Cs3C60 and Cs6C60

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    35. El Yazal, J; Pang, YP
      Comparison of DFT, Moller-Plesset, and coupled cluster calculations of theproton dissociation energies of imidazole and N-methylacetamide in the presence of zinc(II)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    36. Ruette, F; Gonzalez, C; Octavio, A
      Fundamental properties of parametric functionals in quantum chemistry

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    37. Malli, GL
      Relativistic all-electron Dirac-Fock calculations on RnF6 and its ions

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    38. Maclagan, RGAR
      Ab initio calculations on [Pt-O-H] systems

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    39. Camargo, AJ; Oliveira, JHHL; Trsic, M; Berlinck, RGS
      Molecular orbital calculations, experimental and theoretical UV spectra ofgranulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulatum

      JOURNAL OF MOLECULAR STRUCTURE
    40. Koga, T; Tatewaki, H; Matsuoka, O
      Relativistic Gaussian basis sets for molecular calculations: H-Xe

      JOURNAL OF CHEMICAL PHYSICS
    41. Faegri, K; Saue, T
      Diatomic molecules between very heavy elements of group 13 and group 17: Astudy of relativistic effects on bonding

      JOURNAL OF CHEMICAL PHYSICS
    42. Martin, JML; Sundermann, A
      Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

      JOURNAL OF CHEMICAL PHYSICS
    43. Shamasundar, KR; Pal, S
      Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory

      JOURNAL OF CHEMICAL PHYSICS
    44. Nakano, H; Nakatani, J; Hirao, K
      Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

      JOURNAL OF CHEMICAL PHYSICS
    45. Yanai, T; Nakajima, T; Ishikawa, Y; Hirao, K
      A new computational scheme for the Dirac-Hartree-Fock method employing an efficient integral algorithm

      JOURNAL OF CHEMICAL PHYSICS
    46. Rozanska, X; Saintigny, X; van Santen, RA; Hutschka, F
      A DFT study of isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolites

      JOURNAL OF CATALYSIS
    47. Rozanska, X; van Santen, RA; Hutschka, F
      A DFT study of the cracking reaction of thiophene activated by small zeolitic clusters

      JOURNAL OF CATALYSIS
    48. Fejes, I; Billes, F
      Investigation of the structural units of germanium sulfide and selenide byquantum chemical methods

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    49. Meissner, H; Paldus, J
      Analytic energy derivatives for the direct iterative approach to the generalized Bloch equation

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    50. Cai, L; Friedrich, B
      Recurring molecular alignment induced by pulsed nonresonant laser fields

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    51. Quiney, HM; Barletta, P; Tarczay, G; Csaszar, AG; Polyansky, OL; Tennyson, J
      Two-electron relativistic corrections to the potential energy surface and vibration-rotation levels of water

      CHEMICAL PHYSICS LETTERS
    52. Tsushima, S; Yang, TX; Suzuki, A
      Theoretical estimation of uranyl hydrolysis reaction data

      JOURNAL OF THE ATOMIC ENERGY SOCIETY OF JAPAN
    53. Havlin, RH; Laws, DD; Bitter, HML; Sanders, LK; Sun, HH; Grimley, JS; Wemmer, DE; Pines, A; Oldfield, E
      An experimental and theoretical investigation of the chemical shielding tensors of C-13(alpha) of alanine, valine, and leucine residues in solid peptides and in proteins in solution

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    54. Harper, JK; Mulgrew, AE; Li, JY; Barich, DH; Strobel, GA; Grant, DM
      Characterization of stereochemistry and molecular conformation using solid-state NMR tensors

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    55. Yamada, K; Saiki, A; Sakaue, H; Shingubara, S; Takahagi, T
      Study of a dielectric constant due to electronic polarization using a semiempirical molecular orbital method I

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    56. Nakamura, T; Motomura, H; Tachibana, K
      Quantum chemical study on decomposition and polymer deposition in perfluorocarbon plasmas: Molecular orbital calculations of excited states of perfluorocarbons

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    57. Maruno, S; Furukawa, T; Nakahata, T; Abe, Y
      A chemical mechanism for determining the influence of boron on silicon epitaxial growth

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    58. Nakamura, T; Tachibana, K
      Quantum chemical study on chemical vapor deposition source molecules for the deposition of (Ba,Sr)TiO3 films: Infrared band identifications by density functional calculations

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    59. Lin, WF; Christensen, PA; Hamnett, A
      In situ FTIR studies of the effect of temperature on the adsorption and electrooxidation of CO at the Ru(0001) electrode surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    60. El Yazal, J; Roe, RR; Pang, YP
      Zinc's affect on proton transfer between imidazole and acetate predicted by ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    61. Sastre, G; Lewis, DW; Corma, A
      The role of the electrostatic potential, electric field and electric fieldgradient on the acidity of AFI and CHA zeotypes

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    62. Autschbach, J; Schwarz, WHE
      Relativistic electron densities in the four-component Dirac representationand in the two-component picture

      THEORETICAL CHEMISTRY ACCOUNTS
    63. Hess, BA
      Perspective on "Zur quantentheorie der spektrallinien" - Sommerfeld A (1916) Ann Phys (Leipzig) 51 : 1-94, 125-167

      THEORETICAL CHEMISTRY ACCOUNTS
    64. Jansen, APJ; van Santen, RA
      Perspective on "Self-consistent molecular Hartree-Flock-Slater calculations" - Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2 : 41

      THEORETICAL CHEMISTRY ACCOUNTS
    65. Raghavachari, K
      Perspective on "Density functional thermochemistry. III. The role of exactexchange" - Becke AD (1993) J Chem Phys 98:5648-52

      THEORETICAL CHEMISTRY ACCOUNTS
    66. Vektariene, A; Juodvirsis, A; Vektaris, G
      Substitution effects on reactivity of N-acyl-2-amino-2-desoxy-glucopyranoses. Quantum chemical study

      MOLECULES
    67. Kowalska, E
      On the way to Fe-C-60 compounds

      JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    68. Klippenstein, SJ; Yang, CN
      Density functional theory predictions for the binding of transition metal cations to pi systems: from acetylene to coronene and tribenzocyclyne

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    69. Oiestad, EL; Uggerud, E
      Competition between proton transfer and hydride abstraction in chemical ionisation mass spectrometry of ethylamine

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    70. Hierlemann, M; Werner, C
      Modeling of SiGe deposition using quantum chemistry techniques for detailed kinetic analysis

      MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
    71. Nye, MJ
      Physical and biological modes of thought in the chemistry of Linus Pauling

      STUDIES IN HISTORY AND PHILOSOPHY OF MODERN PHYSICS
    72. Willis, BG; Jensen, KF
      Gas-phase reaction pathways of aluminum organometallic compounds with dimethylaluminum hydride and alane as model systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Tikhomolova, KP; Dmitrieva, IB; Ivanova, MV; Koldobskii, GI
      Kinetic treatment of surface electrokinetic properties of NiO in aqueous tetrazole solutions in terms of surface ligand exchange

      RUSSIAN JOURNAL OF APPLIED CHEMISTRY
    74. Peter, M; Perjessy, A; Loos, D; Fulop, F
      Study of diastereomeric thioureas formed with a new chiral derivatizing agent

      ENANTIOMER
    75. Sautet, P
      Theoretical chemistry as a tool for interpreting catalysts selectivities

      TOPICS IN CATALYSIS
    76. Quack, M; Stohner, J
      How do parity violating weak nuclear interactions influence rovibrational frequencies in chiral molecules?

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    77. Broadbelt, LJ; Snurr, RQ
      Applications of molecular modeling in heterogeneous catalysis research

      APPLIED CATALYSIS A-GENERAL
    78. Bomk, OI; Il'chenko, LG; Il'chenko, VV; Pinchuk, AM; Pinchuk, VM; Kuznetsov, GV; Strykha, VI
      About the gas sensitivity of metal-silicon contacts with the superthin nickel and titanium films to the ammonia environment

      SENSORS AND ACTUATORS B-CHEMICAL
    79. Resat, H; Sungur, FA; Baginski, M; Borowski, E; Aviyente, V
      Conformational properties of amphotericin B amide derivatives - impact on selective toxicity

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    80. Raouafi, S; Jungen, C
      Excited states of the BaI molecule

      PHYSICS ESSAYS
    81. Cao, H; Li, C; Liu, SX; Shao, D; Chen, YT; Wang, HQ
      Structure of elsinochrome A

      ACTA CHIMICA SINICA
    82. Moro, G; Scalmani, G; Cosentino, U; Pitea, D
      On the structure of polaronic defects in thiophene oligomers: a combined Hartree-Fock and Density Functional Theory study

      SYNTHETIC METALS
    83. Andrae, D
      Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules

      PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
    84. Haaland, A; Scherer, W; Volden, HV; Verne, HP; Gropen, O; McGrady, GS; Downs, AJ; Dierker, G; Herrmann, WA; Roesky, PW; Geisberger, MR
      Structure of trimethyldioxorhenium, (CH3)(3)ReO2 as studied by spectroscopic methods, gas electron diffraction, and density functional theory calculations. Tilted methyl groups: Agostic C-H center dot center dot center dot Minteractions or bent M-C bonds?

      ORGANOMETALLICS
    85. Bach, A; Amat, L; Besalu, E; Carbo-Dorca, R; Ponec, R
      Quantum chemistry, Sobolev spaces and SCF

      JOURNAL OF MATHEMATICAL CHEMISTRY
    86. Yang, Y; Wang, JL; Yu, M; Song, ZG; Miao, FM; Li, YH
      Synthesis, characterization, inhibit activities and quantum chemistry calculation of benzsulfonaphythylamines

      CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
    87. Min, XM; Lu, YJ; An, JM; Nan, CW
      Quantum chemistry study on boron carbides and Si-doped ones

      CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
    88. Cavallotti, C; Masi, M; Carra, S
      Gas phase and surface kinetic schemes for metal organic chemical vapor deposition processes: a theoretical perspective

      MATERIALS CHEMISTRY AND PHYSICS
    89. Zhang, Y; Lu, ZH
      A multi-component molecular material design study on the correlation of electronic properties and proton transfer in N-salicylideneaniline derivatives

      MATERIALS CHEMISTRY AND PHYSICS
    90. Tahanejad, FS; Naderi-Manesh, H
      Quantum mechanical study of the intermediates formed following the reaction of the histidine decarboxylase's substrate and inhibitors with coenzyme

      EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
    91. Van der Vaart, A; Gogonea, V; Dixon, SL; Merz, KM
      Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    92. Kong, J; White, CA; Krylov, AI; Sherrill, D; Adamson, RD; Furlani, TR; Lee, MS; Lee, AM; Gwaltney, SR; Adams, TR; Ochsenfeld, C; Gilbert, ATB; Kedziora, GS; Rassolov, VA; Maurice, DR; Nair, N; Shao, YH; Besley, NA; Maslen, PE; Dombroski, JP; Daschel, H; Zhang, WM; Korambath, PP; Baker, J; Byrd, EFC; Van Voorhis, T; Oumi, M; Hirata, S; Hsu, CP; Ishikawa, N; Florian, J; Warshel, A; Johnson, BG; Gill, PMW; Head-Gordon, M; Pople, JA
      Q-chem 2.0: A high-performance ab initio electronic structure program package

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    93. Perczel, A; Csaszar, AG
      Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    94. Alsberg, BK; Marchand-Geneste, N; King, RD
      A new 3D molecular structure representation using quantum topology with application to structure-property relationships

      CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
    95. Watts, JD
      Parallel algorithms for coupled-cluster methods

      PARALLEL COMPUTING
    96. Rendell, AP; Bliznyuk, A; Huber, T; Nobes, RH; Akhmatskaya, EV; Fruchtl, HA; Kung, PWC; Milman, V; Lung, H
      Computational chemistry on Fujitsu vector-parallel processors: Developmentand performance of applications software

      PARALLEL COMPUTING
    97. Baker, J; Shirel, M
      Ab initio quantum chemistry on PC-based parallel supercomputers

      PARALLEL COMPUTING
    98. Gorb, L; Yanov, I; Leszczynski, J
      High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94

      PARALLEL COMPUTING
    99. Tran, NL; Colvin, ME
      The prediction of biochemical acid dissociation constants using first principles quantum chemical simulations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    100. Boggio-Pasqua, M; Voronin, AI; Halvick, P; Rayez, JC
      Analytical representations of high level ab initio potential energy curvesof the C-2 molecule

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM


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Documento generato il 05/08/20 alle ore 23:47:23