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La ricerca find articoli where soggetti phrase all words 'EXCITATION ENERGIES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 469 riferimenti
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    1. Borowski, T; Krol, M; Chruszcz, M; Broclawik, E
      First principle calculations for the non-heme iron centers of lipoxygenases: Geometrical and spectral properties

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Hsu, CP; Walla, PJ; Head-Gordon, M; Fleming, GR
      The role of the S-1 state of carotenoids in photosynthetic energy transfer: The light-harvesting complex II of purple bacteria

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Burke, LA; Butler, RN; Stephens, JC
      Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental N-15 shifts of aryldiazonium, -azide and -pentazole systems

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    4. Deeth, RJ
      A combined ligand field and density functional theory study of the structural and spectroscopic properties of [Cu(dien)(2)](2+)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    5. Bollinger, JC; Chisholm, MH; Click, DR; Folting, K; Hadad, CM; Tiedtke, DB; Wilson, PJ
      Chalcogenide-bridged ditungsten (M-M) complexes: an experimental and theoretical study of the electronic structure and bonding in W-2(mu-E)(mu-(OCH2Bu)-Bu-t)(2)((OCH2Bu)-Bu-t)(6), where E = O, S, Se or Te

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    6. Spence, MA; Tomlinson, WR; Levy, MR
      Chemiluminescence and rotational alignment in Mn+O-2: Direct observation of the MnO*(A' (6)Pi) state

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Cronstrand, P; Christiansen, O; Norman, P; Agren, H
      Ab initio modeling of excited state absorption of polyenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Gobbi, L; Elmaci, N; Luthi, HP; Diederich, F
      N,N-Dialkylaniline-Substituted tetraethynylethenes: A new class of chromophores possessing an emitting charge-transfer state. Experimental and computational studies.

      CHEMPHYSCHEM
    9. Prevost, A; Buforn, N; Astier, A; Duffait, R; Meyer, M; Perries, S; Redon, N; Stezowski, O; Bauchet, A; Deloncle, I; Porquet, MG; Gorgen, A; Hubel, H; Mergel, E; Neumann, S; Rossbach, D; Nenoff, N; Schonwasser, G; Wilson, AN; Lucas, R; Beck, FA; Curien, D; Duchene, G; Gall, BJP; Kintz, N; Vivien, JP; Cullen, DM
      New excited superdeformed bands in heavy Pb nuclei: Clue for an octupole softness near the N=118 gap at large deformation

      EUROPEAN PHYSICAL JOURNAL A
    10. Muller, T; Lischka, H
      Simultaneous calculation of Rydberg and valence excited states of formaldehyde

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

      THEORETICAL CHEMISTRY ACCOUNTS
    12. Weisman, JL; Lee, TJ; Head-Gordon, M
      Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    13. Boulet, P; Chermette, H; Daul, C; Gilardoni, F; Rogemond, F; Weber, J; Zuber, G
      Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Williams, HL; Chabalowski, CF
      Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Ricciardi, G; Rosa, A; Baerends, EJ
      Ground and excited states of zinc phthalocyanine studied by density functional methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Rechtsteiner, GA; Felix, C; Ott, AK; Hampe, O; Van Duyne, RP; Jarrold, MF; Raghavachari, K
      Raman and fluorescence spectra of size-selected, matrix-isolated C-14 and C-18 neutral carbon clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Rosa, A; Ricciardi, G; Baerends, EJ; van Gisbergen, SJA
      The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Khitrov, VA; Sukhovoj, AM
      Estimations of level densities and radiative strength functions from experimental data and probable change in the properties of nuclei at E-exc similar or equal to 3-4 MeV

      PHYSICS OF ATOMIC NUCLEI
    19. Glushkov, VN; Theophilou, AK
      Finite-basis-set implementation of subspace density-functional theory for excited states - art. no. 064501

      PHYSICAL REVIEW A
    20. van Gisbergen, SJA; Pacheco, JM; Baerends, EJ
      Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters - art. no. 063201

      PHYSICAL REVIEW A
    21. Curtis, LJ; Irving, RE; Henderson, M; Matulioniene, R; Fischer, CF; Pinnington, EH
      Measurements and predictions of the 6s6p(1,3)P(1) lifetimes in the Hg isoelectronic sequence - art. no. 042502

      PHYSICAL REVIEW A
    22. Moreno-Manas, M; Pleixats, R; Andreu, R; Garin, J; Orduna, J; Villacampa, B; Levillain, E; Salle, M
      The first 1,3-dithiol-2-ylidene donor-pi-acceptor chromophores containing an azine spacer: synthesis, electrochemical and nonlinear optical properties

      JOURNAL OF MATERIALS CHEMISTRY
    23. Zou, Y; Fischer, CF
      Multiconfiguration Dirac-Hartree-Fock calculations of the forbidden transitions between 3s(2) S-1(0), 3s3p P-3(0,1,2), P-1(1) states for Mg-like ions

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    24. Nagy, A
      An alternative optimized potential method for ensembles of excited states

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    25. Adachi, M; Nagao, Y
      Design of near-infrared dyes based on pi-conjugation system extension 2. Theoretical elucidation of framework extended derivatives of perylene chromophore

      CHEMISTRY OF MATERIALS
    26. Dewald, A; Kuhn, R; Peusquens, R; von Brentano, P; Krucken, R; Deleplanque, MA; Lee, IY; Clark, RM; Fallon, P; Macchiavelli, AO; MacLeod, RW; Stephens, FS; Khoo, TL; Reiter, P; Hauschild, K
      Investigation of the decay out of superdeformed bands in Hg-194 by lifetime measurements - art. no. 054309

      PHYSICAL REVIEW C
    27. Kosmas, TS
      Exotic mu(-)-> e(-) conversion in nuclei: energy moments of the transitionstrength and average energy of the outgoing e(-)

      NUCLEAR PHYSICS A
    28. Dixon, DA; Matsuzawa, NN; Ishitani, A; Uda, T
      Time-dependent density functional theory calculations of photoabsorption of fluorinated cyclic molecules in the vacuum ultraviolet region

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    29. Ostojic, B; Domcke, W
      Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene

      CHEMICAL PHYSICS
    30. Zerner, MC; Reidlinger, C; Fabian, WMF; Junek, H
      Push-pull dyes containing malononitrile dimer as acceptor: synthesis, spectroscopy and quantum chemical calculations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    31. Petiau, M; Fabian, J
      The thiocarbonyl chromophore. A time-dependent density-functional study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    32. Tatarczyk, K; Schindlmayr, A; Scheffler, M
      Exchange-correlation kernels for excited states in solids - art. no. 235106

      PHYSICAL REVIEW B
    33. Niehaus, TA; Suhai, S; Della Sala, F; Lugli, P; Elstner, M; Seifert, G; Frauenheim, T
      Tight-binding approach to time-dependent density-functional response theory - art. no. 085108

      PHYSICAL REVIEW B
    34. Hiruta, K; Tokita, S; Tachikawa, T; Nishimoto, K
      Practical PPP molecular orbital calculations of absorption maxims of quinones. Part 2. Evaluation of the spectrochemical softness based on the absolute hardness

      DYES AND PIGMENTS
    35. Andreu, R; Garin, J; Orduna, J
      Electronic absorption spectra of closed and open-shell tetrathiafulvalenes: the first time-dependent density-functional study

      TETRAHEDRON
    36. Hatanaka, Y
      Unusual behavior of silicon oligomers and polymers having functional groups

      JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN
    37. Vasiliev, I; Ogut, S; Chelikowsky, JR
      Ab initio absorption spectra and optical gaps in nanocrystalline silicon

      PHYSICAL REVIEW LETTERS
    38. Kluner, T; Govind, N; Wang, YA; Carter, EA
      Prediction of electronic excited states of adsorbates on metal surfaces from first principles

      PHYSICAL REVIEW LETTERS
    39. Tokatly, IV; Pankratov, O
      Many-body diagrammatic expansion in a Kohn-Sham basis: Implications for time-dependent density functional theory of excited states

      PHYSICAL REVIEW LETTERS
    40. Glushkov, VN
      Partially restricted Hartree-Fock method for singlet excited states

      OPTICS AND SPECTROSCOPY
    41. Gorelsky, SI; Lever, ABP
      Electronic structure and spectral, of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    42. Zwier, JM; Hoeth, JW; Brouwer, AM
      Computational study of radical cations of saturated compounds with sigma-type and pi-type N-N bonds

      JOURNAL OF ORGANIC CHEMISTRY
    43. Landau, A; Eliav, E; Ishikawa, Y; Kaldor, U
      Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)

      JOURNAL OF CHEMICAL PHYSICS
    44. Hirata, S; Ivanov, S; Grabowski, I; Bartlett, RJ; Burke, K; Talman, JD
      Can optimized effective potentials be determined uniquely?

      JOURNAL OF CHEMICAL PHYSICS
    45. Chillier, X; Boulet, P; Chermette, H; Salama, F; Weber, J
      Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications

      JOURNAL OF CHEMICAL PHYSICS
    46. Lin, H; Burger, H; MKadmi, E; He, SG; Yuan, LF; Breidung, J; Thiel, W; Huet, TR; Demaison, J
      The Si-H stretching-bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces

      JOURNAL OF CHEMICAL PHYSICS
    47. Stanton, JF
      Coupled-cluster theory, pseudo-Jahn-Teller effects and conical intersections

      JOURNAL OF CHEMICAL PHYSICS
    48. Coropceanu, V; Malagoli, M; Andre, JM; Bredas, JL
      Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study

      JOURNAL OF CHEMICAL PHYSICS
    49. Iwata, JI; Yabana, K; Bertsch, GF
      Real-space computation of dynamic hyperpolarizabilities

      JOURNAL OF CHEMICAL PHYSICS
    50. Zgierski, MZ
      Theoretical study of photochromism of N-salicylidene-alpha-methylbenzylamine

      JOURNAL OF CHEMICAL PHYSICS
    51. Dribinski, V; Potter, AB; Demyanenko, AV; Reisler, H
      Photodissociation dynamics of the CH2Cl radical: Ion imaging studies of the Cl+CH2 channel

      JOURNAL OF CHEMICAL PHYSICS
    52. Levchenko, SV; Krylov, AI
      Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F

      JOURNAL OF CHEMICAL PHYSICS
    53. Chen, WC; Yu, CH
      The potential energy surface of excited states by time-dependent density functional theory: The reaction of sulfur atom and nitrogen dioxide

      JOURNAL OF CHEMICAL PHYSICS
    54. Andruniow, T; Kozlowski, PM; Zgierski, MZ
      Theoretical analysis of electronic absorption spectra of vitamin B-12 models

      JOURNAL OF CHEMICAL PHYSICS
    55. Della Sala, F; Gorling, A
      Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules

      JOURNAL OF CHEMICAL PHYSICS
    56. Puranik, M; Umapathy, S; Snijders, JG; Chandrasekhar, J
      Structure of the triplet excited state of bromanil from time-resolved resonance Raman spectra and simulation

      JOURNAL OF CHEMICAL PHYSICS
    57. Won, DS; Kim, MS; Choe, JC; Ha, TK
      Anisotropic photodissociation of CH3Cl+center dot

      JOURNAL OF CHEMICAL PHYSICS
    58. Ayers, PW; Levy, M
      Sum rules for exchange and correlation potentials

      JOURNAL OF CHEMICAL PHYSICS
    59. Cossi, M; Barone, V
      Time-dependent density functional theory for molecules in liquid solutions

      JOURNAL OF CHEMICAL PHYSICS
    60. Menconi, G; Wilson, PJ; Tozer, DJ
      Emphasizing the exchange-correlation potential in functional development

      JOURNAL OF CHEMICAL PHYSICS
    61. Ajitha, D; Pal, S
      Dipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach

      JOURNAL OF CHEMICAL PHYSICS
    62. Baer, R; Gould, R
      A method for ab initio nonlinear electron-density evolution

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

      JOURNAL OF CHEMICAL PHYSICS
    64. Nguyen, KA; Pachter, R
      Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study

      JOURNAL OF CHEMICAL PHYSICS
    65. Furche, F; Ahlrichs, R
      Fullerene C-80: Are there still more isomers?

      JOURNAL OF CHEMICAL PHYSICS
    66. Terasaki, A; Matsushita, A; Tono, K; Yadav, RT; Briere, TM; Kondow, T
      Electronic states of the manganese dimer ion probed by photodissociation spectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    67. Tobita, M; Hirata, S; Bartlett, RJ
      A crystalline orbital study of polydiacetylenes

      JOURNAL OF CHEMICAL PHYSICS
    68. Garza, J; Vargas, R; Nichols, JA; Dixon, DA
      Orbital energy analysis with respect to LDA and self-interaction correctedexchange-only potentials

      JOURNAL OF CHEMICAL PHYSICS
    69. Gruning, M; Gritsenko, OV; van Gisbergen, SJA; Baerends, EJ
      Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region

      JOURNAL OF CHEMICAL PHYSICS
    70. Porter, AR; Al-Mushadani, OK; Towler, MD; Needs, RJ
      Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane

      JOURNAL OF CHEMICAL PHYSICS
    71. Stener, M; Decleva, P; Gorling, A
      The role of exchange and correlation in time-dependent density-functional theory for photoionization

      JOURNAL OF CHEMICAL PHYSICS
    72. Hamel, S; Casida, ME; Salahub, DR
      Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets

      JOURNAL OF CHEMICAL PHYSICS
    73. Pedersen, TB; Fernandez, B; Koch, H
      Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

      JOURNAL OF CHEMICAL PHYSICS
    74. Liu, JB; Anderson, SL
      Multiphoton ionization and photoelectron spectroscopy of 1,3-trans-butadiene via its 3d pi Rydberg state

      JOURNAL OF CHEMICAL PHYSICS
    75. Furche, F
      On the density matrix based approach to time-dependent density functional response theory

      JOURNAL OF CHEMICAL PHYSICS
    76. Gdanitz, RJ
      A new version of the multireference averaged coupled-pair functional (MR-ACPF-2)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    77. Slamet, M; Sahni, V
      Quantal density functional theory of excited states: Application to an exactly solvable model

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    78. Kwasniewski, SP; Francois, JP; Deleuze, MS
      Temperature effects on the UV-Vis electronic spectrum of trans-stilbene

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    79. Tossell, JA
      Computing the properties of the copper thioarsenite complex, CuAsS(SH)(OH)

      INORGANIC CHEMISTRY
    80. Harrison, NM
      First principles simulation of surfaces and interfaces

      COMPUTER PHYSICS COMMUNICATIONS
    81. Sattelmeyer, KW; Stanton, JF; Olsen, J; Gauss, J
      A comparison of excited state properties for iterative approximate tripleslinear response coupled cluster methods

      CHEMICAL PHYSICS LETTERS
    82. Bittererova, M; Ostmark, H; Brinck, T
      Ab initio study of the ground state and the first excited state of the rectangular (D-2h) N-4 molecule

      CHEMICAL PHYSICS LETTERS
    83. Bour, P
      Configuration interaction with Kohn-Sham orbitals and their relation to excited electronic states

      CHEMICAL PHYSICS LETTERS
    84. Muscat, J; Wander, A; Harrison, NM
      On the prediction of band gaps from hybrid functional theory

      CHEMICAL PHYSICS LETTERS
    85. Bittererova, M; Brinck, T; Ostmark, H
      Theoretical study of the singlet electronically excited states of N-4

      CHEMICAL PHYSICS LETTERS
    86. Broclawik, E; Borowski, T
      Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules

      CHEMICAL PHYSICS LETTERS
    87. Krylov, AI
      Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model

      CHEMICAL PHYSICS LETTERS
    88. Baeck, KK; Joo, Y
      The potential energy surface of excited singlet slates of BCl by using theequation-of-motion coupled-cluster theory

      CHEMICAL PHYSICS LETTERS
    89. Danielsson, J; Ulicny, J; Laaksonen, A
      A TD-DFT study of the photochemistry of urocanic acid in biologically relevant ionic, rotameric, and protomeric forms

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    90. Metz, M; Solomon, EI
      Dioxygen binding to deoxyhemocyanin: Electronic structure and mechanism ofthe spin-forbidden two-electron reduction of O-2

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    91. Bednarek, P; Zhu, Z; Bally, T; Filipiak, T; Marcinek, A; Gebicki, J
      Electron-transfer-induced tautomerization in methylindanones: Electronic control of the tunneling rate for enolization

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    92. Fabian, J; Mann, M; Petiau, M
      The origin of the color of 1,2-dithiins - Interpretation by Kohn-Sham orbitals

      JOURNAL OF MOLECULAR MODELING
    93. Mroginski, MA; Nemeth, K; Magdo, I; Muller, M; Robben, U; Della Vedova, C; Hildebrandt, P; Mark, F
      Calculation of the vibrational spectra of linear tetrapyrroles. 2. Resonance Raman spectra of hexamethylpyrromethene monomers

      JOURNAL OF PHYSICAL CHEMISTRY B
    94. Christiansen, O; Gauss, J; Schimmelpfennig, B
      Spin-orbit coupling constants from coupled-cluster response theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    95. Cronstrand, P; Christiansen, O; Norman, P; Agren, H
      Theoretical calculations of excited state absorption

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    96. Molina, V; Merchan, M; Roos, BO; Malmqvist, PA
      On the low-lying singlet excited states of styrene: a theoretical contribution

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    97. Sundholm, D
      Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    98. Baerends, EJ
      Perspective on "Self-consistent equations including exchange and correlation effects" - Kohn W, Sham LJ (1965) Phys Rev A 140 : 133-1138

      THEORETICAL CHEMISTRY ACCOUNTS
    99. Wakamatsu, K; Nishimoto, K; Shibahara, T
      TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex

      INORGANIC CHEMISTRY COMMUNICATIONS
    100. Lhiaubet, V; Gutierrez, F; Penaud-Berruyer, F; Amouyal, E; Daudey, JP; Poteau, R; Chouini-Lalanne, N; Paillous, N
      Spectroscopic and theoretical studies of the excited states of fenofibric acid and ketoprofen in relation with their photosensitizing properties

      NEW JOURNAL OF CHEMISTRY


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Documento generato il 17/01/21 alle ore 10:36:47