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    1. da Silva, LR; Vallejos, RO; Mendes, RS
      Specific heat oscillations in quasi-periodic structures

      CHAOS SOLITONS & FRACTALS
    2. Borget, F; Chiavassa, T; Allouche, A; Aycard, JP
      Experimental and quantum study of adsorption of ozone (O-3) on amorphous water ice film

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Cho, KH; Kang, YK; No, KT; Scheraga, HA
      A fast method for calculating geometry-dependent net atomic charges for polypeptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. D'Anna, B; Langer, S; Ljungstrom, E; Nielsen, CJ; Ullerstam, M
      Rate coefficients and Arrhenius parameters for the reaction of the NO3 radical with acetaldehyde and acetaldehyde-1d

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Lischka, H; Shepard, R; Pitzer, RM; Shavitt, I; Dallos, M; Muller, T; Szalay, PG; Seth, M; Kedziora, GS; Yabushita, S; Zhang, ZY
      High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Rauhut, G; Werner, HJ
      Analytical energy gradients for local coupled-cluster methods

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Gwaltney, SR; Head-Gordon, M
      Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Schreiber, M; Buss, V; Fulscher, MP
      The electronic spectra of symmetric cyanine dyes: A CASPT2 study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    9. Sten, JCE; Koivisto, PK; Hujanen, A
      Limitations for the radiation Q of a small antenna enclosed in a spheroidal volume: Axial polarisation

      AEU-INTERNATIONAL JOURNAL OF ELECTRONICS AND COMMUNICATIONS
    10. Laermann, E; Schmidt, P
      Meson screening masses at high temperature in quenched QCD with improved Wilson Quarks

      EUROPEAN PHYSICAL JOURNAL C
    11. Ghosh, A
      Dynamical properties of three component Fibonacci quasicrystal

      EUROPEAN PHYSICAL JOURNAL B
    12. Wind, P; Helgaker, T; Klopper, W
      Efficient evaluation of one-center three-electron Gaussian integrals

      THEORETICAL CHEMISTRY ACCOUNTS
    13. Sekiya, M; Noro, T; Osanai, Y; Koga, T
      Contracted polarization functions for the atoms Ca, Ga-Kr, Sr, and In-Xe

      THEORETICAL CHEMISTRY ACCOUNTS
    14. Masamura, M
      The effect of basis set superposition error on the convergence of interaction energies

      THEORETICAL CHEMISTRY ACCOUNTS
    15. Ricca, A; Bauschlicher, CW
      A correlation-consistent basis set for Fe

      THEORETICAL CHEMISTRY ACCOUNTS
    16. Ryde, U; Olsson, MHM; Roos, BO; Borin, AC
      A theoretical study of the copper-cysteine bond in blue copper proteins

      THEORETICAL CHEMISTRY ACCOUNTS
    17. Cooper, DL
      Spin-coupled description of the chemical bonding to hypercoordinate chlorine

      THEORETICAL CHEMISTRY ACCOUNTS
    18. Molina, JM; Dobado, JA
      The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study

      THEORETICAL CHEMISTRY ACCOUNTS
    19. Ponec, R; Roithova, J
      Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules

      THEORETICAL CHEMISTRY ACCOUNTS
    20. Muller, T; Dallos, M; Lischka, H; Dubrovay, Z; Szalay, PG
      A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2

      THEORETICAL CHEMISTRY ACCOUNTS
    21. Pascoli, G; Lavendy, H
      Comparative ab initio studies of heteroatom-doped carbon clusters CnXp+ (X= P, S; n+p=3-6)

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    22. Dana, I
      Quantum chaos on a toral phase space for general boundary conditions: recent new results

      PHYSICA E
    23. Stockmann, HJ; Barth, M; Dorr, U; Kuhl, U; Schanze, H
      Microwave studies of chaotic billiards and disordered systems

      PHYSICA E
    24. Fromhold, TM; Wilkinson, PB; Martin, PM; Thornton, A; Eaves, L; Sheard, FW; Main, PC; Henini, M
      Chaos in quantum wells and analogous optical systems

      PHYSICA E
    25. Martin, JML
      A fully ab initio potential curve of near-spectroscopic quality for OH- ion: importance of connected quadruple excitations and scalar relativistic effects

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    26. Fang, DC; Harding, LB; Klippenstein, SJ; Miller, JA
      A direct transition state theory based analysis of the branching in NH2+NO

      FARADAY DISCUSSIONS
    27. Lester, MI; Pond, BV; Marshall, MD; Anderson, DT; Harding, LB; Wagner, AF
      Mapping the OH+CO -> HOCO reaction pathway through IR spectroscopy of the OH-CO reactant complex

      FARADAY DISCUSSIONS
    28. Clary; Leung; Marshall; Smith; Lester; Neumark; Nesbitt; Gerber; Botschwina; Mestdagh; Dagdigian; Wheeler; Garrett; Bacic; Harvey; Hutson; Naumkin
      General discussion

      FARADAY DISCUSSIONS
    29. Aoki, H
      Transport around criticalities: localization-delocalization and paramagnetic-ferromagnetic transitions

      PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
    30. Grochala, W; Hoffmann, R
      Chemistry of vibronic coupling. Part 2. How to maximize the dynamic diagonal vibronic coupling constant for T-1 states in AB systems (A, B=H, Li, Na,K, Rb, Cs, F, Cl, Br or I)?

      NEW JOURNAL OF CHEMISTRY
    31. Tzeli, D; Mavridis, A
      First-principles investigation of the boron and aluminum carbides BC and AlC and their anions BC- and AlC-. 1

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Chen, FW; Davidson, ER
      Electronic, structural, and hyperfine interaction investigations on Rydberg molecules: NH4, OH3, and FH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Cubbage, JW; Jenks, WS
      Computational studies of the ground and excited state potentials of DMSO and H2SO: Relevance to photostereomutation

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Menendez, B; Rayon, VM; Sordo, JA; Cimas, A; Barrientos, C; Largo, A
      The reaction of N(S-4) with CH2F: A comparative ab initio and DFT study

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Byrd, EFC; Sherrill, CD; Head-Gordon, M
      The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Rubio, M; Orti, E; Pou-Amerigo, R; Merchan, M
      Electronic spectra of 2,2 '-bithiophene and 2,2 ': 5 ',2 ''-terthiophene radical cations: A theoretical analysis

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Velardez, GF; Ferrero, JC; Beswick, JA; Daudey, JP
      Ab initio study of the structures and pi* <- n electronic transition in formic acid-(water)(n) (n=3, 4, and 5) hydrogen bonded complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Marcy, TP; Diaz, RR; Heard, D; Leone, SR; Harding, LB; Klippenstein, SJ
      Theoretical and experimental investigation of the dynamics of the production of CO from the CH3+O and CD3+O reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Koput, J; Dutkiewicz, Z
      Equilibrium structure, spectroscopic constants, and gas-phase basicity of the silaformyl anion, HSiO-

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Koseki, S; Fedorov, DG; Schmidt, MW; Gordon, MS
      Spin-orbit splittings in the third-row transition elements: Comparison of effective nuclear charge and full Breit-Pauli calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Stephens, PJ; Devlin, FJ; Cheeseman, JR; Frisch, MJ
      Calculation of optical rotation using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Delabie, A; Vinckier, C; Flock, M; Pierloot, K
      Evaluating the activation barriers for transition metal N2O reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Vargas, R; Garza, J; Friesner, RA; Stern, H; Hay, BP; Dixon, DA
      Strength of the N-H center dot center dot center dot O=C and C-H center dot center dot center dot O=C bonds in formamide and N-methylacetamide dimers

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Woodcock, HL; Wesolowski, SS; Yamaguchi, Y; Schaefer, HF
      A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Barich, DH; Nicholas, JB; Haw, JF
      Gauge-including atomic orbital proton chemical shifts of strong hydrogen bonds: The importance of electron correlation

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Karafiloglou, P
      Looking at chemical bonding from Coulomb and exchange correlations in NAOs

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Tyrrell, J; Kar, T; Bartolotti, LJ
      A study of the mechanism of the reaction between ozone and the chlorine atom using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Saltiel, J; Dmitrenko, O; Reischl, W; Bach, RD
      The triplet potential energy surface of s-trans-2,4-hexadiene. A comparison of theory and experiment

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Kraka, E; He, Y; Cremer, D
      Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. Ruscic, B; Feller, D; Dixon, DA; Peterson, KA; Harding, LB; Asher, RL; Wagner, AF
      Evidence for a lower enthalpy of formation of hydroxyl radical and a lowergas-phase bond dissociation energy of water

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Mazur, AK; Sumpter, BG; Noid, DW
      Internal coordinate phase space analysis of macromolecular systems

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    52. Ghosh, A; Vangberg, T; Gonzalez, E; Taylor, P
      Molecular structures and electron distributions of higher-valent iron and manganese porphyrins. Density functional theory calculations and some preliminary open-shell coupled-cluster results

      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
    53. Karnakov, BM; Mur, VD; Popov, VS
      Semiclassical approximation and 1/n expansion in quantum-mechanical problems

      PHYSICS OF ATOMIC NUCLEI
    54. Henseler, M; Dittrich, T; Richter, K
      Classical and quantum periodically driven scattering in one dimension - art. no. 046218

      PHYSICAL REVIEW E
    55. Bies, WE; Kaplan, L; Heller, EJ
      Scarring effects on tunneling in chaotic double-well potentials - art. no.016204

      PHYSICAL REVIEW E
    56. da Silva, LR; Vallejos, RO; Tsallis, C; Mendes, RS; Roux, S
      Specific heat of multifractal energy spectra - art. no. 011104

      PHYSICAL REVIEW E
    57. Ligterink, NE; Walet, NR; Bishop, RF
      Quantum phase transitions and the extended coupled cluster method - art. no. 037103

      PHYSICAL REVIEW E
    58. Lyman, RJ; Edmonson, WW
      Linear prediction of bandlimited processes with flat spectral densities

      IEEE TRANSACTIONS ON SIGNAL PROCESSING
    59. Alcoba, DR; Valdemoro, C
      Family of modified-contracted Schrodinger equations - art. no. 062105

      PHYSICAL REVIEW A
    60. Glushkov, VN; Theophilou, AK
      Finite-basis-set implementation of subspace density-functional theory for excited states - art. no. 064501

      PHYSICAL REVIEW A
    61. Huo, WM
      Convergent series representation for the generalized oscillator strength of electron-impact ionization and an improved binary-encounter-dipole model - art. no. 042719

      PHYSICAL REVIEW A
    62. Stallcop, JR; Partridge, H; Levin, E
      Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen - art. no. 042722

      PHYSICAL REVIEW A
    63. Cionga, A; Ehlotzky, F; Zloh, G
      Elastic electron scattering by excited hydrogen atoms in a laser field - art. no. 043401

      PHYSICAL REVIEW A
    64. Gopakumar, G; Merlitz, H; Majumder, S; Chaudhuri, RK; Das, BP; Mahapatra, US; Mukherjee, D
      Ionization potential and excitation energy calculations for Ba+ using the relativistic coupled-cluster method - art. no. 032502

      PHYSICAL REVIEW A
    65. Feng, M
      Complete solution of the Schrodinger equation for the time-dependent linear potential - art. no. 034101

      PHYSICAL REVIEW A
    66. Puzder, A; Chou, MY; Hood, RQ
      Exchange and correlation in the Si atom: A quantum Monte Carlo study - art. no. 022501

      PHYSICAL REVIEW A
    67. Hawton, M; Baylis, WE
      Photon position operators and localized bases - art. no. 012101

      PHYSICAL REVIEW A
    68. Errea, LF; Macias, A; Mendez, L; Rabadan, I; Riera, A; Rojas, A; Sanz, P
      Properties and removal of singular couplings at conical intersections - art. no. 062713

      PHYSICAL REVIEW A
    69. Young, L; Dunford, RW; Kanter, EP; Krassig, B; Southworth, SH; Bonham, RA; Lykos, P; Morong, C; Timm, A; Carney, JPJ; Pratt, RH
      Corrections to the usual x-ray scattering factors in rare gases: Experiment and theory - art. no. 052718

      PHYSICAL REVIEW A
    70. Mazziotti, DA; Erdahl, RM
      Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles - art. no. 042113

      PHYSICAL REVIEW A
    71. Maitra, NT; Burke, K
      Demonstration of initial-state dependence in time-dependent density-functional theory - art. no. 042501

      PHYSICAL REVIEW A
    72. Weck, P; Fojon, OA; Hanssen, J; Joulakian, B; Rivarola, RD
      Two-effective center approximation for the single ionization of molecular hydrogen by fast electron impact - art. no. 042709

      PHYSICAL REVIEW A
    73. Johnson, AS; Mota-Furtado, F
      Photoionization spectra in parallel electric and magnetic fields - art. no. 043412

      PHYSICAL REVIEW A
    74. Le Sech, C; Sarsa, A
      Simple analysis of correlation in few-body Coulomb systems: Application inthe diffusion Monte Carlo method - art. no. 022501

      PHYSICAL REVIEW A
    75. Thyssen, J; Schwerdtfeger, P; Bender, M; Nazarewicz, W; Semmes, PB
      Quadrupole and hexadecapole couplings for I-127 in (LiI)-I-127 - art. no. 022505

      PHYSICAL REVIEW A
    76. Luna, H; Magalhaes, SD; Acquadro, JC; Martins, MHP; Santos, WMS; Jalbert, G; Coelho, LFS; Faria, NVD
      Electron detachment of Si- by He, Ne, and Ar - art. no. 022705

      PHYSICAL REVIEW A
    77. Chelkowski, S; Zamojski, M; Bandrauk, AD
      Laser-phase directional control of photofragments in dissociative ionization of H-2(+) using two-color intense laser pulses - art. no. 023409

      PHYSICAL REVIEW A
    78. Diehl, M; Hiller, G
      New ways to explore factorization in b decays

      JOURNAL OF HIGH ENERGY PHYSICS
    79. Liang, FH
      A discussion on the double wave theory and its applications to descriptionof radiation atoms

      SCIENCE IN CHINA SERIES A-MATHEMATICS PHYSICS ASTRONOMY
    80. Liang, FH
      A discussion about the paper "Deterministic properties container in quantum systems with continuous spectrum"

      ACTA PHYSICA SINICA
    81. Bunemann, J; Gebhard, F
      Random-phase approximation for multi-band Hubbard models

      JOURNAL OF PHYSICS-CONDENSED MATTER
    82. Tomczak, P; Schulenburg, J; Richter, J; Ferchmin, AR
      The ground state of the spin-1/2 Heisenberg antiferromagnet on an Archimedean 4-6-12 lattice

      JOURNAL OF PHYSICS-CONDENSED MATTER
    83. Anisimovas, E; Johansson, P
      Electronic structure of antidot superlattices in commensurate magnetic fields

      JOURNAL OF PHYSICS-CONDENSED MATTER
    84. Patil, SH
      Hydrogen atom confined to an ellipsoid

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    85. Bertini, L; Mella, M; Bressanini, D; Morosi, G
      Explicitly correlated trial wavefunctions in quantum Monte Carlo calculations of excited states of Be and Be-

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    86. Romera, E
      Hydrogen-like upper bounds to the electron momentum density of atoms

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    87. Klar, H
      Exact asymptotic helium bound-state wavefunctions

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    88. Colle, R; Nesbet, RK
      Optimized effective potential in finite-basis-set treatment

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    89. Olivella, S; Bofill, JM; Sole, A
      Ab initio calculations on the mechanism of the oxidation of the hydroxymethyl radical by molecular oxygen in the gas phase: A significant reaction for environmental science

      CHEMISTRY-A EUROPEAN JOURNAL
    90. Botshwina, P; Oswald, R
      Linear triplet SiC3 and SiC5: Results of coupled cluster calculations

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    91. Janoschek, R; Kalcher, J
      Molecular properties of computationally difficult diatomic systems: O-2, F-2(-), Cl-2(-), SiF, SiCl, ClO and MgO

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    92. Ribeiro, J; de Carvalho, RRL; Farias, GA; Freire, VN; Albuquerque, EL
      Scaling properties of the electronic structure of quasiperiodic GaAs/AlxGa1-xAs superwires and superdots

      PHYSICA B
    93. Kim, JT; Lee, MJ; Kim, UR; Kimura, M; Aoki, Y; Imamura, A
      Theoretical synthesis of poly-(2-hydroxyethylmethacrylate) by uniform localization of molecular orbitals calculation

      JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
    94. Choi, HM; Ji, CR; Kisslinger, LS
      Skewed quark distribution of the pion in the light-front quark model - art. no. 093006

      PHYSICAL REVIEW D
    95. Forkel, H
      Scalar gluonium and instantons - art. no. 034015

      PHYSICAL REVIEW D
    96. Agaev, SS
      eta gamma and eta 'gamma transition form factors within the running coupling constant method - art. no. 014007

      PHYSICAL REVIEW D
    97. Lehmann-Dronke, B; Schafer, A; Polyakov, MV; Goeke, K
      Angular distributions in hard exclusive production of pion pairs - art. no. 114001

      PHYSICAL REVIEW D
    98. Donnachie, A; Gravelis, J; Shaw, G
      Unified model of exclusive rho(0), phi, and J/psi electroproduction - art.no. 114013

      PHYSICAL REVIEW D
    99. Lu, CD; Ukai, K; Yang, MZ
      Branching ratio and CP violation of B ->pi pi decays in the perturbative QCD approach - art. no. 074009

      PHYSICAL REVIEW D
    100. Mertzimekis, TJ; Benczer-Koller, N; Holden, J; Jakob, G; Kumbartzki, G; Speidel, KH; Ernst, R; Macchiavelli, A; McMahan, M; Phair, L; Maier-Komor, P; Pakou, A; Vincent, S; Korten, W
      First measurements of g factors in the even Kr isotopes - art. no. 024314

      PHYSICAL REVIEW C


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Documento generato il 16/01/21 alle ore 23:25:36