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La ricerca find articoli where soggetti phrase all words 'free energy' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 3751 riferimenti
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    1. Ashbaugh, HS; Kaler, EW; Paulaitis, ME
      Conformational equilibria of polar and charged flexible polymer chains in water

      POLYMER
    2. Meyer, DE; Trabbic-Carlson, K; Chilkoti, A
      Protein purification by fusion with an environmentally responsive elastin-like polypeptide: Effect of polypeptide length on the purification of thioredoxin

      BIOTECHNOLOGY PROGRESS
    3. Volwerk, M; Kivelson, MG; Khurana, KK
      Wave activity in Europa's wake: Implications for ion pickup

      JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS
    4. Schlitter, J; Swegat, W; Mulders, T
      Distance-type reaction coordinates for modelling activated processes

      JOURNAL OF MOLECULAR MODELING
    5. Brown, LM; Bruccoleri, RE; Novotny, J
      Empirical free energy analysis of the engrailed Q50K homeodomain mutant-DNA complex and its mutants

      JOURNAL OF MOLECULAR MODELING
    6. Gale, JD
      Simulating the crystal structures and properties of ionic materials from interatomic potentials

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    7. Parker, SC; de Leeuw, NH; Bourova, E; Cooke, DJ
      Application of lattice dynamics and molecular dynamics techniques to minerals and their surfaces

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    8. Martin, LJ; Wong, CP
      Chemical and mechanical adhesion mechanisms of sputter-deposited metal on epoxy dielectric for high density interconnect printed circuit boards

      IEEE TRANSACTIONS ON COMPONENTS AND PACKAGING TECHNOLOGIES
    9. Asai, H; Iwase, N; Suga, T
      Influence of ceramic surface treatment on peel-off strength between aluminum nitride and epoxy-modified polyaminobismaleimide adhesive

      IEEE TRANSACTIONS ON ADVANCED PACKAGING
    10. Amadei, A; Iacono, B; Grego, S; Chillemi, G; Apol, MEF; Paci, E; Delfini, M; Di Nola, A
      On the use of the quasi-Gaussian entropy theory in systems of polyatomic flexible molecules

      JOURNAL OF PHYSICAL CHEMISTRY B
    11. Krasteva, N; Krustev, R; Muller, HJ; Vollhardt, D; Mohwald, H
      Effect of fructose, sucrose, and dimethyl sulfoxide on the equilibrium thickness of DMPC foam films

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Fernandes, PA; Cordeiro, MNDS; Gomes, JANF
      Molecular simulation of the interface between two immiscible electrolyte solutions

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Fenelonov, VB; Kodenyov, GG; Kostrovsky, VG
      On the dependence of surface tension of liquids on the curvature of the liquid-vapor interface

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. Laaksonen, A; Napari, I
      Breakdown of the capillarity approximation in binary nucleation: A densityfunctional study

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Li, JS; Wilemski, G
      Temperature dependence of a Kelvin model for binary nucleation

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Alhambra, C; Corchado, J; Sanchez, ML; Garcia-Viloca, M; Gao, J; Truhlar, DG
      Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Cheng, J; Robinson, DB; Cicero, RL; Eberspacher, T; Barrelet, CJ; Chidsey, CED
      Distance dependence of the electron-transfer rate across covalently bondedmonolayers on silicon

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. Wick, CD; Siepmann, JJ; Schure, MR
      Simulation studies of retention in isotropic or oriented liquid n-octadecane

      JOURNAL OF PHYSICAL CHEMISTRY B
    19. Buck, M; Karplus, M
      Hydrogen bond energetics: A simulation and statistical analysis of N-methyl acetamide (NMA), water, and human lysozyme

      JOURNAL OF PHYSICAL CHEMISTRY B
    20. Zhou, SQ
      Density functional theory based on the universality principle and third-order expansion approximation for adhesive hard-sphere fluid near surfaces

      JOURNAL OF PHYSICAL CHEMISTRY B
    21. Chen, B; Siepmann, JI; Klein, ML
      Direct Gibbs ensemble Monte Carlo simulations for solid-vapor phase equilibria: Applications to Lennard-Jonesium and carbon dioxide

      JOURNAL OF PHYSICAL CHEMISTRY B
    22. Kangas, E; Tidor, B
      Electrostatic complementarity at ligand binding sites: Application to chorismate mutase

      JOURNAL OF PHYSICAL CHEMISTRY B
    23. Damodaran, KV; Banba, S; Brooks, CL
      Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes

      JOURNAL OF PHYSICAL CHEMISTRY B
    24. Dubois, V; Archirel, P; Boutin, A
      Monte Carlo simulations of Ag+ and Ag in aqueous solution. Redox potentialof the Ag+/Ag couple

      JOURNAL OF PHYSICAL CHEMISTRY B
    25. Villa, J; Warshel, A
      Energetics and dynamics of enzymatic reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    26. Lyubartsev, AP; Jacobsson, SP; Sundholm, G; Laaksonen, A
      Solubility of organic compounds in water/octanol systems. A expanded ensemble molecular dynamics simulation study of log P parameters

      JOURNAL OF PHYSICAL CHEMISTRY B
    27. Gervasio, FL; Chelli, R; Marchi, M; Procacci, P; Schettino, V
      Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: The case of the tryptophan-histidine pair

      JOURNAL OF PHYSICAL CHEMISTRY B
    28. Vijayakumar, M; Zhou, HX
      Salt bridges stabilize the folded structure of barnase

      JOURNAL OF PHYSICAL CHEMISTRY B
    29. Wallqvist, A; Gallicchio, E; Levy, RM
      A model for studying drying at hydrophobic interfaces: Structural and thermodynamic properties

      JOURNAL OF PHYSICAL CHEMISTRY B
    30. Ding, ZF; Quinn, BM; Bard, AJ
      Kinetics of heterogeneous electron transfer at liquid/liquid interfaces asstudied by SECM

      JOURNAL OF PHYSICAL CHEMISTRY B
    31. Kaira, A; Tugcu, N; Cramer, SM; Garde, S
      Salting-in and salting-out of hydrophobic solutes in aqueous salt solutions

      JOURNAL OF PHYSICAL CHEMISTRY B
    32. Chipot, C
      Insights into the self-assembly of small, organic molecules: Case study of2,4,6-trichlorophenol

      JOURNAL OF PHYSICAL CHEMISTRY B
    33. Calvente, JJ; Andreu, R; Gonzalez, L; Gil, MLA; Mozo, JD; Roldan, E
      Formation and reductive desorption of mercaptohexanol monolayers on mercury

      JOURNAL OF PHYSICAL CHEMISTRY B
    34. Gunther, R; Hofmann, HJ; Kuczera, K
      Searching for periodic structures in beta-peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. Wang, JM; Wang, W; Huo, SH; Lee, M; Kollman, PA
      Solvation model based on weighted solvent accessible surface area

      JOURNAL OF PHYSICAL CHEMISTRY B
    36. Walsh, DA; Keyes, TE; Hogan, CF; Forster, RJ
      Protonation effects on superexchange across gold/osmium bis(bipyridyl) tetrazine chloride monolayer interfaces

      JOURNAL OF PHYSICAL CHEMISTRY B
    37. Castillo, R; Andres, J; Moliner, V
      Quantum mechanical/molecular mechanical study on the Favorskii rearrangement in aqueous media

      JOURNAL OF PHYSICAL CHEMISTRY B
    38. Baptista, AM; Soares, CM
      Some theoretical and computational aspects of the inclusion of proton isomerism in the protonation equilibrium of proteins

      JOURNAL OF PHYSICAL CHEMISTRY B
    39. Hambley, TW; Lindoy, LF; Reimers, JR; Turner, P; Wei, G; Widmer-Cooper, AN
      Macrocyclic ligand design. X-Ray, DFT and solution studies of the effect of N-methylation and N-benzylation of 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane on its affinity for selected transition and post-transition metal ions

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    40. Goulding, D; Melchionna, S; Hansen, JP
      Entropic selectivity of microporous materials

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    41. Kast, SM
      Combinations of simulation and integral equation theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    42. Fischer, WB; Fedorowicz, A; Koll, A
      Structured water around ions - FTIR difference spectroscopy and quantum-mechanical calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    43. Herbich, J; Kapturkiewicz, A; Nowacki, J; Golinski, J; Dabrowski, Z
      Intramolecular excited charge-transfer states in donor-acceptor derivatives of naphthalene and azanaphthalenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    44. Kim, KY; Lee, HJ; Karpfen, A; Park, J; Yoon, CJ; Choi, YS
      Theoretical and experimental approaches to evaluate the intermolecular hydrogen-bonding ability of tertiary amides

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    45. Giudice, E; Varnai, P; Lavery, R
      Energetic and conformational aspects of A : T base-pair opening within theDNA double helix

      CHEMPHYSCHEM
    46. Fichtner, C; Remennikov, G; Mayr, H
      Kinetics of the reactions of flavylium ions with pi-nucleophiles

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    47. Ikeda, H; Aburakawa, N; Tanaka, F; Fukushima, T; Miyashi, T
      Photosensitized electron-transfer reactions of 1-isopropylidene-2-methylene-3,3-diphenylcyclobutane - [4+4] cycloaddition and cyclodimerization initiated by a buta-1,3-diene radical cation functionality

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    48. Barril, X; Gelpi, JL; Lopez, JM; Orozco, M; Luque, FJ
      How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case

      THEORETICAL CHEMISTRY ACCOUNTS
    49. Knauth, P
      Excess Gibbs free energy and kinetics of grain growth of nanostructured silver

      JOURNAL OF SOLID STATE ELECTROCHEMISTRY
    50. Balogh, J; Csendes, T; Stateva, RP
      Phase stability analysis using a new objective function and a global optimization method.

      MAGYAR KEMIAI FOLYOIRAT
    51. Santo, M; Cattana, R; Silber, JJ
      Hydrogen bonding and dipolar interactions between quinolines and organic solvents. Nuclear magnetic resonance and ultraviolet-visible spectroscopic studies

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    52. Jackson, NM; Hill, MG
      Electrochemistry at DNA-modified surfaces: new probes for charge transportthrough the double helix

      CURRENT OPINION IN CHEMICAL BIOLOGY
    53. GuhaThakurta, D; Stormo, GD
      Identifying target sites for cooperatively binding factors

      BIOINFORMATICS
    54. Poon, WCK; Egelhaaf, SU; Stellbrink, J; Allgaier, J; Schofield, AB; Pusey, PN
      Beyond simple depletion: phase behaviour of colloid-star polymer mixtures

      PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
    55. Mishin, Y; Sorensen, MR; Voter, AF
      Calculation of point-defect entropy in metals

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    56. Warren, PB; Buchanan, M
      Kinetics of surfactant dissolution

      CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
    57. Schuth, F
      Nucleation and crystallization of solids from solution

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    58. Olsthoorn, RCL; Bol, JF
      Sequence comparison and secondary structure analysis of the 3 ' noncoding region of flavivirus genomes reveals multiple pseudoknots

      RNA-A PUBLICATION OF THE RNA SOCIETY
    59. Guerret-Piecourt, C; Bec, S; Treheux, D
      Electrical charges and tribology of insulating materials

      COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE IV PHYSIQUE ASTROPHYSIQUE
    60. Bialopiotrowicz, T; Janczuk, B
      Wettability and surface free energy of bovine serum albumin films

      JOURNAL OF SURFACTANTS AND DETERGENTS
    61. Ryjacek, F; Engkvist, O; Vacek, J; Kratochvil, M; Hobza, P
      Hoogsteen and stacked structures of the 9-methyladenine center dot center dot center dot 1-methylthymine pair are populated equally at experimental conditions: Ab initio and molecular dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Sillanpaa, AJ; Paivarinta, JT; Hotokka, MJ; Rosenholm, JB; Laasonen, KE
      A computational study of aluminum hydroxide solvation

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. Sawunyama, P; Bailey, GW
      Quantum mechanical study of the competitive hydration between protonated quinazoline and Li+, Na+, and Ca2+ ions

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. van der Veken, BJ; Herrebout, WA
      Conformational characteristics of methyl nitrite: A cryospectroscopic study

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Poater, J; Sola, M; Duran, M; Fradera, X
      Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Boero, M; Parrinello, M; Weiss, H; Huffer, S
      A first principles exploration of a variety of active surfaces and catalytic sites in Ziegler-Natta heterogeneous catalysis

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Babu, CS; Lim, C
      Incorporating nonlinear solvent response in continuum dielectric models using a two-sphere description of the born radius

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Imahori, H; El-Khouly, ME; Fujitsuka, M; Ito, O; Sakata, Y; Fukuzumi, S
      Solvent dependence of charge separation and charge recombination rates in porphyrin-fullerene dyad

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Mennucci, B; Toniolo, A; Tomasi, J
      Theoretical study of the photophysics of adenine in solution: Tautomerism,deactivation mechanisms, and comparison with the 2-aminopurine fluorescentisomer

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Cuma, M; Schmitt, UW; Voth, GA
      A multi-state empirical valence bond model for weak acid dissociation in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Visentin, T; Kochanski, E; Moszynski, R; Dedieu, A
      Interaction of dichloromethane with palladium complexes: A comparative symmetry-adapted perturbation theory, supermolecule, and self-consistent reaction field study

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Ozkan, SB; Bahar, I; Dill, KA
      Transition states and the meaning of Phi-values in protein folding kinetics

      NATURE STRUCTURAL BIOLOGY
    73. Nauli, S; Kuhlman, B; Baker, D
      Computer-based redesign of a protein folding pathway

      NATURE STRUCTURAL BIOLOGY
    74. Lee, LP; Tidor, B
      Barstar is electrostatically optimized for tight binding to barnase

      NATURE STRUCTURAL BIOLOGY
    75. Zaichikov, AM; Manin, NG
      Solvation of amides of carboxylic acids in aqueous solutions of ethylene glycol

      RUSSIAN CHEMICAL BULLETIN
    76. Schmidt, M; von Ferber, C
      Amphiphilic hard body mixtures - art. no. 051115

      PHYSICAL REVIEW E
    77. Roth, R; Evans, R; Louis, AA
      Theory of asymmetric nonadditive binary hard-sphere mixtures - art. no. 051202

      PHYSICAL REVIEW E
    78. Hixson, CA; Wheeler, RA
      Rigorous classical-mechanical derivation of a multiple-copy algorithm for sampling statistical mechanical ensembles - art. no. 026701

      PHYSICAL REVIEW E
    79. Sun, SX
      Weighted density functional theory of the solvophobic effect - art. no. 021512

      PHYSICAL REVIEW E
    80. Biroli, G; Kurchan, J
      Metastable states in glassy systems - art. no. 016101

      PHYSICAL REVIEW E
    81. Bikker, RP; Barkema, GT; van Beijeren, H
      Equilibrium crystal shapes in the Potts model - art. no. 016125

      PHYSICAL REVIEW E
    82. Goulding, D; Melchionna, S
      Accurate calculation of three-body depletion interactions - art. no. 011403

      PHYSICAL REVIEW E
    83. Ravikovitch, PI; Vishnyakov, A; Neimark, AV
      Density functional theories and molecular simulations of adsorption and phase transitions in nanopores - art. no. 011602

      PHYSICAL REVIEW E
    84. Blanc, C
      Measurement of the anisotropy of the energy of an isotropic-smectic interface in a smectic cylinder: Application to the L-3-L-alpha interface - art. no. 011702

      PHYSICAL REVIEW E
    85. Mon, KK
      Application of hard sphere perturbation theory for thermodynamics of modelliquid metals - art. no. 061203

      PHYSICAL REVIEW E
    86. Zhou, SQ
      Reformulation of density functional theory for generation of the nonuniform density distribution - art. no. 061206

      PHYSICAL REVIEW E
    87. Opps, SB; Schofield, J
      Extended state-space Monte Carlo methods - art. no. 056701

      PHYSICAL REVIEW E
    88. Schmidt, M
      Density functional theory for colloidal rod-sphere mixtures - art. no. 050201

      PHYSICAL REVIEW E
    89. Zhou, SQ
      Transformation from Rogers-Young approximation to the density functional approach for nonuniform fluids: Numerical recipe - art. no. 051203

      PHYSICAL REVIEW E
    90. Steinberg, M; Ortner, J
      Energy loss of a charged-particle in a magnetized quantum plasma - art. no. 046401

      PHYSICAL REVIEW E
    91. Brader, JM; Dijkstra, M; Evans, R
      Inhomogeneous model colloid-polymer mixtures: Adsorption at a hard wall - art. no. 041405

      PHYSICAL REVIEW E
    92. Ivanova, VP; Heimburg, T
      Histogram method to obtain heat capacities in lipid monolayers, curved bilayers, and membranes containing peptides - art. no. 041914

      PHYSICAL REVIEW E
    93. Sweatman, MB
      Weighted density functional theory for simple fluids: Supercritical adsorption of a Lennard-Jones fluid in an ideal slit pore - art. no. 031102

      PHYSICAL REVIEW E
    94. Knott, M; Ford, IJ
      Phase coexistence in colloidal suspensions: An analytic Poisson-Boltzmann treatment - art. no. 031403

      PHYSICAL REVIEW E
    95. Bunker, A; Dunweg, B
      Parallel excluded volume tempering for polymer melts - art. no. 016701

      PHYSICAL REVIEW E
    96. Schmitz, KS; Bhuiyan, LB
      Volume-term theories of phase separation in colloidal systems and long-range attractive tail in the pair potential between colloidal particles - art.no. 011503

      PHYSICAL REVIEW E
    97. Schultz, BE; Chan, SI
      Structures and proton-pumping strategies of mitochondrial respiratory enzymes

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    98. Wang, W; Donini, O; Reyes, CM; Kollman, PA
      Biomolecular simulations: Recent developments in force fields, simulationsof enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    99. Mirny, L; Shakhnovich, E
      Protein folding theory: From lattice to all-atom models

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    100. Watanabe, S
      Learning efficiency of redundant neural networks in Bayesian estimation

      IEEE TRANSACTIONS ON NEURAL NETWORKS


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/06/20 alle ore 05:59:38