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La ricerca find articoli where soggetti phrase all words 'REACTION-FIELD' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 238 riferimenti
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    1. Lindahl, E; Hess, B; van der Spoel, D
      GROMACS 3.0: a package for molecular simulation and trajectory analysis

      JOURNAL OF MOLECULAR MODELING
    2. Yoda, M; Houjou, H; Inoue, Y; Sakurai, M
      Spectral tuning of photoactive yellow protein. Theoretical and experimental analysis of medium effects on the absorption spectrum of the chromophore

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Mark, P; Nilsson, L
      Molecular dynamics simulations of the Ala-Pro dipeptide in water: Conformational dynamics of trans and cis isomers using different water models

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Zhan, CG; Niu, SQ; Ornstein, RL
      Theoretical studies of nonenzymatic reaction pathways for the three reaction stages of the carboxylation of ribulose-1,5-bisphosphate

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    5. de Almeida, KJ; Coutinho, K; de Almeida, WB; Rocha, WR; Canuto, S
      A Monte Carlo-quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Berardi, R; Ricci, M; Zannoni, C
      Ferroelectric nematic and smectic liquid crystals from tapered molecules

      CHEMPHYSCHEM
    7. Boga, C; Bonamartini, AC; Forlani, L; Modarelli, V; Righi, L; Sgarabotto, P; Todesco, PE
      Reactions of hydroxypyridines with 1-chloro-2,4,6-trinitrobenzene - Product structure, kinetics, and tautomerism

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    8. Zhan, CG; Landry, DW
      Theoretical studies of competing reaction pathways and energy barriers foralkaline ester hydrolysis of cocaine

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Aguilar, MA
      Separation of the electric polarization into fast and slow components: A comparison of two partition schemes

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Oliva, M; Safont, VS; Andres, J; Tapia, O
      Transition structures for D-ribulose-1,5-bisphosphate carboxylase/oxygenase-catalyzed oxygenation chemistry: Role of carbamylated lysine in a model magnesium coordination sphere

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Walser, R; Hunenberger, PH; van Gunsteren, WF
      Comparison of different schemes to treat long-range electrostatic interactions in molecular dynamics simulations of a protein crystal

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    12. Pomelli, CS; Tomasi, J; Cammi, R
      A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    13. Ramirez-Galicia, G; Perez-Caballero, G; Rubio, M
      A new model for the theoretical tautomeric constant (K-T) calculation of 2-, 3- and 4-substituted pyridines

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. Coutinho, K; Saavedra, N; Serrano, A; Canuto, S
      A Monte Carlo-quantum mechanics study of the spectroscopic properties of molecules in solution

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    15. Jorgensen, S; Ratner, MA; Mikkelsen, KV
      Heterogeneous solvation: An ab initio approach

      JOURNAL OF CHEMICAL PHYSICS
    16. Poulsen, TD; Kongsted, J; Osted, A; Ogilby, PR; Mikkelsen, KV
      The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

      JOURNAL OF CHEMICAL PHYSICS
    17. Heinz, TN; van Gunsteren, WF; Hunenberger, PH
      Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations

      JOURNAL OF CHEMICAL PHYSICS
    18. Lakard, B; Herlem, G; Fahys, B
      Ab initio study of the electrochemical polymerization mechanism of omega-diamines

      JOURNAL OF CHEMICAL PHYSICS
    19. Cances, E; Mennucci, B
      The escaped charge problem in solvation continuum models

      JOURNAL OF CHEMICAL PHYSICS
    20. Im, W; Berneche, S; Roux, B
      Generalized solvent boundary potential for computer simulations

      JOURNAL OF CHEMICAL PHYSICS
    21. Hsu, CP; Fleming, GR; Head-Gordon, M; Head-Gordon, T
      Excitation energy transfer in condensed media

      JOURNAL OF CHEMICAL PHYSICS
    22. Cossi, M; Rega, N; Scalmani, G; Barone, V
      Polarizable dielectric model of solvation with inclusion of charge penetration effects

      JOURNAL OF CHEMICAL PHYSICS
    23. Jang, SM; Jeong, SS
      Armature reaction effect and inductance of moving coil linear oscillatory actuator with unbalanced magnetic circuit

      IEEE TRANSACTIONS ON MAGNETICS
    24. Vasudevan, D; Dorley, PJ; Zhuang, X
      Adsorption of hydroxy pyridines and quinolines at the metal oxide-water interface: Role of tautomeric equilibrium

      ENVIRONMENTAL SCIENCE & TECHNOLOGY
    25. Castejon, H; Wiberg, KB; Sklenak, S; Hinz, W
      Solvent effects on methyl transfer reactions. 2. The reaction of amines with trimethylsulfonium salts

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    26. Zhan, CG; Zheng, F
      First computational evidence for a catalytic bridging hydroxide ion in a phosphodiesterase active site

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    27. Barril, X; Munoz, J; Luque, FJ; Orozco, M
      Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    28. Li, XY; Zhao, LL; Xiao, SQ
      Self-consistent reaction field calculation of solvent reorganization energy in electron transfer: a dipole-reaction field interaction model

      THEORETICAL CHEMISTRY ACCOUNTS
    29. Chen, IJ; MacKerell, AD
      Computation of the influence of chemical substitution on the pK(a) of pyridine using semiempirical and ab initio methods

      THEORETICAL CHEMISTRY ACCOUNTS
    30. Luo, Y; Norman, P; Macak, P; Agren, H
      Nonlinear optical susceptibilities of fullerenes in the condensed phase

      PHYSICAL REVIEW B
    31. Jean, JM; Hall, KB
      Theoretical study of the excited state properties and transitions of 2-aminopurine in the gas phase and in solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Tunega, D; Haberhauer, G; Gerzabek, M; Lischka, H
      Interaction of acetate anion with hydrated Al3+ cation: A theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Lee, I; Kim, CK; Lee, IY; Kim, CK
      Theoretical studies of substituent and solvent effects on protonation equilibria of benzaldehydes

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Bentley, J; Collins, JY; Chipman, DM
      Dissociation of ozonide in water

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Spears, KG; Shang, HR
      Models for quantum effects in electron transfer: Co(Cp)(2)(+)vertical bar V(CO)(6)(-)

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Gonzalez, MA; Enciso, E; Bermejo, FJ; Jimenez-Ruiz, M; Bee, M
      Molecular approach to the interpretation of the dielectric relaxation spectrum of a molecular glass former

      PHYSICAL REVIEW E
    37. Zhan, CL; Wang, DY
      Linearity relationship between solvatochromic shifts of stilbazolium-like dyes and modified reaction field function

      CHINESE JOURNAL OF CHEMISTRY
    38. Skabara, PJ; Berridge, R; Prescott, K; Goldenberg, LM; Orti, E; Viruela, R; Pou-Amerigo, R; Batsanov, AS; Howard, JAK; Coles, SJ; Hursthouse, MB
      Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives

      JOURNAL OF MATERIALS CHEMISTRY
    39. Grossfield, A; Sachs, J; Woolf, TB
      Dipole lattice membrane model for protein calculations

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    40. Bartkowiak, W; Misiaszek, T
      Solvent effect on static vibrational and electronic contribution of first-order hyperpolarizability of pi-conjugated push-pull molecules: quantum-chemical calculations

      CHEMICAL PHYSICS
    41. Gargallo, R; Oliva, B; Querol, E; Aviles, FX
      Effect of the reaction field electrostatic term on the molecular dynamics simulation of the activation domain of procarboxypeptidase B

      PROTEIN ENGINEERING
    42. Degreve, L; da Silva, FLB
      Detailed microscopic study of 1 M aqueous NaCl solution by computer simulations

      JOURNAL OF MOLECULAR LIQUIDS
    43. Quinones, E; Ishikawa, Y; Leszczynski, J
      Conformational properties of dimethylaminobenzonitrile in gas phase and polar solvents: ab initio HF/6-31G(d,p) and MP2/6-31G(d,p) investigations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    44. Bryce, RA; Vincent, MA; Hillier, IH; Hall, RJ
      Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    45. Rablen, PR
      Computational analysis of the solvent effect on the barrier to rotation about the conjugated C-N bond in methyl N,N-dimethylcarbamate

      JOURNAL OF ORGANIC CHEMISTRY
    46. Coutinho, K; Canuto, S
      Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n <-pi(*) shift of formaldehyde in water

      JOURNAL OF CHEMICAL PHYSICS
    47. Christiansen, O; Nymand, TM; Mikkelsen, KV
      A theoretical study of the electronic spectrum of water

      JOURNAL OF CHEMICAL PHYSICS
    48. Mejias, JA; Lago, S
      Calculation of the absolute hydration enthalpy and free energy of H+ and OH-

      JOURNAL OF CHEMICAL PHYSICS
    49. Baldridge, KK; Jonas, V
      Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level

      JOURNAL OF CHEMICAL PHYSICS
    50. Martin, ME; Sanchez, ML; del Valle, FJO; Aguilar, MA
      A multiconfiguration self-consistent field/molecular dynamics study of the(n ->pi(*))(1) transition of carbonyl compounds in liquid water

      JOURNAL OF CHEMICAL PHYSICS
    51. Rozanska, X; Chipot, C
      Modeling ion-ion interaction in proteins: A molecular dynamics free energycalculation of the guanidinium-acetate association

      JOURNAL OF CHEMICAL PHYSICS
    52. Rey, R; Pardo, LC; Llanta, E; Ando, K; Lopez, DO; Tamarit, JL; Barrio, M
      X-ray and molecular dynamics study of liquid structure in pure methylchloromethane compounds ((CH3)(4-n)CCln)

      JOURNAL OF CHEMICAL PHYSICS
    53. Kimura, SR; Brower, RC; Zhang, C; Sugimori, M
      Surface of active polarons: A semiexplicit solvation method for biomolecular dynamics

      JOURNAL OF CHEMICAL PHYSICS
    54. Nymand, TM; Linse, P
      Molecular dynamics simulations of polarizable water at different boundary conditions

      JOURNAL OF CHEMICAL PHYSICS
    55. Jorgensen, S; Mikkelsen, KV
      Proton transfer reactions in solution

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    56. Li, J; Cramer, CJ; Truhlar, DG
      Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    57. Meyer, M
      Ab initio study of flavonoids

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    58. Orozco, M; Luque, FJ
      Theoretical methods for the description of the solvent effect in biomolecular systems

      CHEMICAL REVIEWS
    59. Kolling, OW
      Aprotic solvent effects upon the fundamental vibrational peak of the nitrile group in benzonitrile

      APPLIED SPECTROSCOPY
    60. Mori, S; Nakamura, E; Morokuma, K
      Mechanism of S(N)2 alkylation reactions of lithium organocuprate clusters with alkyl halides and epoxides. Solvent effects, BF3 effects, and trans-diaxial epoxide opening

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    61. Zhan, CG; Landry, DW; Ornstein, RL
      Reaction pathways and energy barriers for alkaline hydrolysis of carboxylic acid esters in water studied by a hybrid supermolecule-polarizable continuum approach

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    62. Tran, V; Schwartz, BJ
      Role of nonpolar forces in aqueous solvation: Computer simulation study ofsolvation dynamics in water following changes in solute size, shape, and charge

      JOURNAL OF PHYSICAL CHEMISTRY B
    63. Lee, H; An, SY; Cho, MH
      Nonlinear optical (NLO) properties of the octupolar molecule: Structure-function relationships and solvent effects

      JOURNAL OF PHYSICAL CHEMISTRY B
    64. Moliner, V; Andres, J; Oliva, M; Safont, VS; Tapia, O
      Transition state structure invariance to model system size and calculationlevels: a QM/MM study of the carboxylation step catalyzed by Rubisco

      THEORETICAL CHEMISTRY ACCOUNTS
    65. Matyushov, DV; Voth, GA
      A theory of electron transfer and steady-state optical spectra of chromophores with varying electronic polarizability

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Coll, M; Frau, J; Vilanova, B; Donoso, J; Munoz, F; Blanco, FG
      Theoretical study of the alkaline hydrolysis of an oxo-beta-lactam structure

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Colominas, C; Luque, FJ; Orozco, M
      Dimerization of formamide in gas phase and solution. An ab initio MC-MST study

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Stolov, AA; Herrebout, WA; Van der Veken, BJ
      Solvent-induced frequency shifts as a probe for studying very weak molecular complexes: Evidence for van der Waals complex formation between COF2 andN-2 in cryogenic solutions

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Poulsen, TD; Ogilby, PR; Mikkelsen, KV
      The a(1)Delta(g) -> X-3 Sigma(-)(g) transition in molecular oxygen: Interpretation of solvent effects on spectral shifts

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Brunner, E
      Enhancement of surface and biological magnetic resonance using laser-polarized noble gases

      CONCEPTS IN MAGNETIC RESONANCE
    71. Gedeck, P; Schneider, S
      Numerical self-consistent reaction field study of the excited-state properties of p-(dimethylamino)-benzonitrile derivatives

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    72. Pejov, L; Stefov, V; Soptrajanov, B
      DFT computational and experimental study of indole continuum solvation

      VIBRATIONAL SPECTROSCOPY
    73. Luque, FJ; Barril, X; Orozco, M
      Fractional description of free energies of solvation

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    74. Delhommelle, J; Boutin, A; Fuchs, AH
      Molecular simulation of vapour-liquid coexistence curves for hydrogen sulfide-alkane and carbon dioxide-alkane mixtures

      MOLECULAR SIMULATION
    75. Zhang, YJ; Ho, SL; Wong, HC; Xie, GD
      Analytical prediction of armature-reaction field in disc-type permanent magnet generators

      IEEE TRANSACTIONS ON ENERGY CONVERSION
    76. Hunenberger, PH; McCammon, JA
      Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study

      BIOPHYSICAL CHEMISTRY
    77. Lipinski, J; Bartkowiak, W
      Conformation and solvent dependence of the first and second molecular hyperpolarizabilities of charge-transfer chromophores. Quantum-chemical calculations

      CHEMICAL PHYSICS
    78. Zhu, JW; Li, JB; Zhu, LG; Yu, QS; Lin, RS
      Theoretical calculations of the tautomeric equilibrium in 3-X-2(1H)-pyridones

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    79. Colominas, C; Luque, FJ; Orozco, M
      Monte Carlo MST: New strategy for representation of solvent configurational space in solution

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    80. Sheng, YH; Fang, DC; Wu, YD; Fu, XY; Jiang, YS
      DFT studies on the mechanism of the cycloaddition reaction between methyleneketene and 5-methylene-1,3-dioxan-4,6-dione: regioselectivity and solventeffect

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    81. Kupka, T; Kolaski, M; Pasterna, G; Ruud, K
      Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    82. van Duijnen, PT; Grozema, F; Swart, M
      Some applications of the direct reaction field approach

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    83. Houssa, M; Rull, LF; McGrother, SC
      Dipolar Gay-Berne liquid crystals: A Monte Carlo study

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    84. Berardi, R; Orlandi, S; Zannoni, C
      Monte Carlo simulations of rod-like Gay-Berne mesogens with transverse dipoles

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    85. Duarte, HA; Carvalho, S; Paniago, EB; Simas, AM
      Importance of tautomers in the chemical behavior of tetracyclines

      JOURNAL OF PHARMACEUTICAL SCIENCES
    86. Gil, FPSC; Teixeira-Dias, JJC
      Solvent effects on 2-methoxyethanol conformers: an ab initio DFT study using the SCI-PCModel

      JOURNAL OF MOLECULAR STRUCTURE
    87. Stolov, AA; Herrebout, WA; van der Veken, BJ
      Solvent effect on vibrational frequencies: cryosolution experiments and density functional calculations

      JOURNAL OF MOLECULAR STRUCTURE
    88. Silvestrelli, PL; Parrinello, M
      Structural, electronic, and bonding properties of liquid water from first principles

      JOURNAL OF CHEMICAL PHYSICS
    89. Cossi, M; Barone, V; Robb, MA
      A direct procedure for the evaluation of solvent effects in MC-SCF calculations

      JOURNAL OF CHEMICAL PHYSICS
    90. Degreve, L; da Silva, FLB
      Large ionic clusters in concentrated aqueous NaCl solution

      JOURNAL OF CHEMICAL PHYSICS
    91. Hunenberger, PH; McCammon, JA
      Ewald artifacts in computer simulations of ionic solvation and ion-ion interaction: A continuum electrostatics study

      JOURNAL OF CHEMICAL PHYSICS
    92. Baker, NA; Hunenberger, PH; McCammon, JA
      Polarization around an ion in a dielectric continuum with truncated electrostatic interactions

      JOURNAL OF CHEMICAL PHYSICS
    93. Matyushov, DV; Ladanyi, BM
      A perturbation theory and simulations of the dipole solvation thermodynamics: Dipolar hard spheres

      JOURNAL OF CHEMICAL PHYSICS
    94. Christiansen, O; Mikkelsen, KV
      Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation

      JOURNAL OF CHEMICAL PHYSICS
    95. Norman, P; Macak, P; Luo, Y; Agren, H
      Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities

      JOURNAL OF CHEMICAL PHYSICS
    96. Varga, S; Mach, P; Nagy, LT
      Solvation effects of complex anions in cryolite melt

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    97. Cramer, CJ; Truhlar, DG
      Implicit solvation models: Equilibria, structure, spectra, and dynamics

      CHEMICAL REVIEWS
    98. Kolling, OW
      Re-examination of the effect of aprotic solvents upon the fundamental vibrational peak of the carbonyl group in 1,1,3,3-tetramethylurea

      APPLIED SPECTROSCOPY
    99. Zhan, CG; de Souza, ON; Rittenhouse, R; Ornstein, RL
      Determination of two structural forms of catalytic bridging ligand in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    100. Martinez, JM; Pappalardo, RR; Marcos, ES
      First-principles ion-water interaction potentials for highly charged monatomic cations. Computer simulations of Al3+, Mg2+, and Be2+ in water

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY


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Documento generato il 23/01/21 alle ore 09:55:04