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La ricerca find articoli where soggetti phrase all words 'WATER-MOLECULES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 485 riferimenti
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    1. Baudry, J; Tajkhorshid, E; Molnar, F; Phillips, J; Schulten, K
      Molecular dynamics study of bacteriorhodopsin and the purple membrane

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Olivera, PP; Ferral, A; Patrito, EM
      Theoretical investigation of hydrated hydronium ions on Ag(111)

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Benderskii, AV; Eisenthal, KB
      Aqueous solvation dynamics at the anionic surfactant air/water interface

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Zhu, LY; Toug, XF; Li, MZ; Wang, E
      Luminescence enhancement of Tb3+ ion in assemblies of amphiphilic linear-dendritic block copolymers: Antenna and microenvironment effects

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Park, SC; Maeng, KW; Pradeep, T; Kang, H
      Unique chemistry at ice surfaces: Incomplete proton transfer in the H3O+-NH3 system

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    6. Shantz, DF; Lobo, RF
      Two new silicate hydrates (C20H30N2)(8) center dot [Si8O20](2) center dot 110H(2)O and (C20H30N2)(4) center dot [Si8O20] center dot 42H(2)O, and their implications for the role of non-covalent interactions in high-silica zeolite synthesis

      MICROPOROUS AND MESOPOROUS MATERIALS
    7. Pawlig, O; Schellenschlager, V; Lutz, HD; Trettin, R
      Vibrational analysis of iron and zinc phosphate conversion coating constituents

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    8. Stoilova, D; Koleva, V
      Infrared spectroscopic study of mixed copper-cobalt and copper-nickel formate dihydrates (cation distribution in mixed crystals)

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    9. Purkiss, A; Skoulaikis, S; Goodfellow, JM
      The protein-solvent interface: a big splash

      PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
    10. Allen, HC; Raymond, EA; Richmond, GL
      Surface structural studies of methanesulfonic acid at air /aqueous solution interfaces using vibrational sum frequency spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Weber, KH; Tao, FM
      Ionic dissociation of perchloric acid in microsolvated clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Kubelka, J; Keiderling, TA
      Ab initio calculation of amide carbonyl stretch vibrational frequencies insolution with modified basis sets. 1. N-methyl acetamide

      JOURNAL OF PHYSICAL CHEMISTRY A
    13. Amunugama, R; Rodgers, MT
      Periodic trends in the binding of metal ions to pyrimidine studied by threshold collision-induced dissociation and density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Chaban, GM; Gerber, RB; Janda, KC
      Transition from hydrogen bonding to ionization in (HCl)(n)(NH3)(n) and (HCl)n(H2O)(n) clusters: Consequences or anharmonic vibrational spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Zhang, LN; Zhou, MF; Shao, LM; Wang, WN; Fan, KN; Qin, QZ
      Reactions of Fe with H2O and FeO with H-2. A combined matrix isolation FTIR and theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Zhou, MF; Zhang, LN; Shao, LM; Wang, WN; Fan, KN; Qin, QZ
      Reactions of Mn with H2O and MnO with H-2. Matrix-isolation FTIR and quantum chemical studies

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Gorelov, BM; Mel'nikov, VS; Ogenko, VM; Shalyapina, GM
      Suppressed diffusion of metal atoms upon excitation of slightly damped plasmons

      TECHNICAL PHYSICS
    18. Bohr, HG; Frimand, K; Jalkanen, KJ; Nieminen, RM; Suhai, S
      Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N '-methyl amide conformational states - art. no. 021905

      PHYSICAL REVIEW E
    19. Rajgara, FA; Krishnamurthy, M; Mathur, D; Nishide, T; Kitamura, T; Shiromaru, H; Achiba, Y; Kobayashi, N
      Fragmentation dynamics of CS2q+ (q=3-10) molecular ions - art. no. 032712

      PHYSICAL REVIEW A
    20. Woessner, DE
      The early days of NMR in the southwest

      CONCEPTS IN MAGNETIC RESONANCE
    21. Qi, L; Mei, S; Mak, TCW
      Novel inclusion compounds with urea/thiourea/selenourea-anion host lattices

      CHINESE SCIENCE BULLETIN
    22. Su, W; You, ZD; Zhong, ZQ; Chen, DZ; Guo, LH
      Cluster of water molecules in garnet of eclogite: an evidence of the existence of fluid during ultra-high pressure metamorphic process.

      ACTA PETROLOGICA SINICA
    23. Niccolai, N; Spadaccini, R; Scarselli, M; Bernini, A; Crescenzi, O; Spiga, O; Ciutti, A; Di Maro, D; Bracci, L; Dalvit, C; Temussi, PA
      Probing the surface of a sweet protein: NMR study of MNEI with a paramagnetic probe

      PROTEIN SCIENCE
    24. Pujadas, G; Palau, J
      Molecular mimicry of substrate oxygen atoms by water molecules in the beta-amylase active site

      PROTEIN SCIENCE
    25. Moreira, O; Thompson, DG; McLaughlin, BM
      Vibrational excitation of H2O by electron impact

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    26. Siegmann, B; Werner, U; Lutz, HO; Mann, R
      Multiple ionization and fragmentation of H2O in collisions with fast highly charged Xe ions

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    27. Borel, A; Helm, L; Merbach, AE
      Molecular dynamics simulations of MRI-relevant Gd-III chelates: Direct access to outer-sphere relaxivity

      CHEMISTRY-A EUROPEAN JOURNAL
    28. Hadrich, A; Lautie, A; Mhiri, T; Romain, F
      Vibrational behaviour of K2HPO4, K(2)HPO(4 center dot)3H(2)O and their deuterated derivatives with temperature

      VIBRATIONAL SPECTROSCOPY
    29. Henriques, ES; Floriano, WB; Reuter, N; Melo, A; Brown, D; Gomes, JANF; Maigret, B; Nascimento, MAC; Ramos, MJ
      The search for a new model structure of beta-Factor XIIa

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    30. Gutberlet, T; Heinemann, U; Steiner, M
      Protein crystallography with neutrons - status and perspectives

      ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
    31. Eypert-Blaison, C; Sauzeat, E; Pelletier, M; Michot, LJ; Villieras, F; Humbert, B
      Hydration mechanisms and swelling behavior of Na-magadiite

      CHEMISTRY OF MATERIALS
    32. Delle Site, L
      Two algorithms for defining atoms and molecules in condensed phases

      MOLECULAR SIMULATION
    33. Gelpi, JL; Kalko, SG; Barril, X; Cirera, J; de la Cruz, X; Luque, FJ; Orozco, M
      Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    34. Burnett, JC; Botti, P; Abraham, DJ; Kellogg, GE
      Computationally accessible method for estimating free energy changes resulting from site-specific mutations of biomolecules: Systematic model building and structural/hydropathic analysis of deoxy and oxy hemoglobins

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    35. Gedat, E; Schreiber, A; Findenegg, GH; Shenderovich, I; Limbach, HH; Buntkowsky, G
      Stray field gradient NMR reveals effects of hydrogen bonding on diffusion coefficients of pyridine in mesoporous silica

      MAGNETIC RESONANCE IN CHEMISTRY
    36. Liu, Y; Yan, CY; Zhao, XL; Eisenthal, KB
      Surface potential of charged liposomes determined by second harmonic generation

      LANGMUIR
    37. Becraft, KA; Richmond, GL
      In situ vibrational spectroscopic studies of the CaF2/H2O interface

      LANGMUIR
    38. Madhusudhan, MS; Vishveshwara, S
      Deducing hydration sites of a protein from molecular dynamics simulations

      JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
    39. Schellenschlager, V; Pracht, G; Lutz, HD
      Single-crystal Raman studies on nickel iodate dihydrate, Ni(IO3)(2) centerdot 2H(2)O

      JOURNAL OF RAMAN SPECTROSCOPY
    40. Delle Site, L
      A statistical interpretation of Bader's definition of interatomic surface

      PHYSICS LETTERS A
    41. Zhang, LN; Shao, LM; Zhou, MF
      Reactions of laser-ablated Y and La atoms with H2O infrared spectra and density functional calculations of the HMO, HMOH and M(OH)(2) molecules in solid argon

      CHEMICAL PHYSICS
    42. Dziekonski, P; Sokalski, WA; Leszczynski, J
      Physical nature of environmental effects on intermolecular proton transferin (O2NOH center dot center dot center dot NH3)(H2O)(n) and (ClH center dot center dot center dot NH3)(H2O)(n) (n=1-3) complexes

      CHEMICAL PHYSICS
    43. Woutersen, S; Mu, Y; Stock, G; Hamm, P
      Hydrogen-bond lifetime measured by time-resolved 2D-IR spectroscopy: N-methylacetamide in methanol

      CHEMICAL PHYSICS
    44. Jalkanen, KJ; Nieminen, RM; Frimand, K; Bohr, J; Bohr, H; Wade, RC; Tajkhorshid, E; Suhai, S
      A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine

      CHEMICAL PHYSICS
    45. Lundell, J; Latajka, Z
      Density functional studies of hydrogen-bonded systems II. Solvation of theH2O-CO complex by a nonpolar solvent

      CHEMICAL PHYSICS
    46. Reis, H; Raptis, SG; Papadopoulos, MG
      Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII

      CHEMICAL PHYSICS
    47. Nishide, T; Rajgara, FA; Kitamura, T; Shiromaru, H; Achiba, Y; Kobayashi, N
      Dissociation of highly charged CS2 formed by low energy collisions with HCl

      PHYSICA SCRIPTA
    48. Itkin, AL
      Kinetic model of effect of a carrier gas on nucleation in a diffusion chamber

      AEROSOL SCIENCE AND TECHNOLOGY
    49. Neto, JR; De Souza, FP; Colombo, MF
      Whydration effects on DNA double helix stability modulates ligand binding to natural DNA in response to changes in water activity

      CELLULAR AND MOLECULAR BIOLOGY
    50. Delgado, G; Mora, AJ; Bahsas, A
      Zwitterionic 4-piperidinecarboxylic acid monohydrate

      ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS
    51. Shirai, T; Tabata, T; Tawara, H
      Analytic cross sections for electron collisions with CO, CO2, and H2O relevant to edge plasma impurities

      ATOMIC DATA AND NUCLEAR DATA TABLES
    52. Loverix, S; Steyaert, J
      Deciphering the mechanism of RNase T1

      RIBONUCLEASES, PT A
    53. Palmer, AG; Kroenke, CD; Loria, JP
      Nuclear magnetic resonance methods for quantifying microsecond-to-millisecond motions in biological macromolecules

      NUCLEAR MAGNETIC RESONANCE OF BIOLOGICAL MACROMOLECULES, PT B
    54. Halle, B; Denisov, VP
      Magnetic relaxation dispersion studies of biomolecular solutions

      NUCLEAR MAGNETIC RESONANCE OF BIOLOGICA MACROMOLECULES, PT A
    55. Greenspan, NS
      Dimensions of antigen recognition and levels of immunological specificity

      ADVANCES IN CANCER RESEARCH, VOL 80
    56. Botova, M; Nagel, R; Maneva, M; Lutz, HD
      Crystal structure, infrared and Raman spectra of copper trihydrogenperiodate monohydrate, CuH3IO6 center dot H2O

      ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    57. Wei, X; Shen, YR
      Motional effect in surface sum-frequency vibrational spectroscopy

      PHYSICAL REVIEW LETTERS
    58. Bensalem, A
      Synthesis and characterization of a new layered lithium zinc phosphate hydrate

      JOURNAL OF SOLID STATE CHEMISTRY
    59. Nielsen, OF; Jacobsen, KL; Westh, P; Radovic, T; Larsen, BD; Christensen, DH
      Fast dynamics in molecules of biological interest

      JOURNAL OF MOLECULAR STRUCTURE
    60. Venayagamoorthy, M; Ford, TA
      Ab initio molecular orbital studies of the vibrational spectra of some vander Waals complexes. Part 1. Complexes of molecular nitrogen with carbon dioxide, nitrous oxide, carbonyl sulphide and carbon disulphide

      JOURNAL OF MOLECULAR STRUCTURE
    61. Hahn, M; Winkler, D; Welfle, K; Misselwitz, R; Welfle, H; Wessner, H; Zahn, G; Scholz, C; Seifert, M; Harkins, R; Schneider-Mergener, J; Hohne, WG
      Cross-reactive binding of cyclic peptides to an anti-TGF alpha antibody fab fragment: an X-ray structural and thermodynamic analysis

      JOURNAL OF MOLECULAR BIOLOGY
    62. Faelber, K; Kirchhofer, D; Presta, L; Kelley, RF; Muller, YA
      The 1.85 angstrom resolution crystal structures of tissue factor in complex with humanized Fab D3h44 and of free humanized Fab D3h44: Revisiting the solvation of antigen combining sites

      JOURNAL OF MOLECULAR BIOLOGY
    63. Steiner, T; Koellner, G
      Hydrogen bonds with pi-acceptors in proteins: Frequencies and role in stabilizing local 3D structures

      JOURNAL OF MOLECULAR BIOLOGY
    64. Kittaka, S; Matsuno, K; Tanaka, K; Kuroda, Y; Fukuhara, M
      Reactivity of layered vanadium pentoxide hydrate with ultrafine metal oxide, TiO2 and ZrO2, particles in an aqueous system

      JOURNAL OF MATERIALS SCIENCE
    65. Nakao, Y; Hirao, K; Taketsugu, T
      Theoretical study of first-row transition metal oxide cations

      JOURNAL OF CHEMICAL PHYSICS
    66. van Klaveren, EP; Michels, JPJ; Schouten, JA; Klug, DD; Tse, JS
      Stability of doubly occupied N-2 clathrate hydrates investigated by molecular dynamics simulations

      JOURNAL OF CHEMICAL PHYSICS
    67. Niccolai, N; Ciutti, A; Spiga, O; Scarselli, M; Bernini, A; Bracci, L; Di Maro, D; Dalvit, C; Molinari, H; Esposito, G; Temussi, PA
      NMR studies of protein surface accessibility

      JOURNAL OF BIOLOGICAL CHEMISTRY
    68. Nihonyanagi, S; Ye, S; Uosaki, K
      Sum frequency generation study on the molecular structures at the interfaces between quartz modified with amino-terminated self-assembled monolayer and electrolyte solutions of various pH and ionic strengths

      ELECTROCHIMICA ACTA
    69. Ribeiro, EMS; Machado, LE; Lee, TM; Brescansin, LM
      Application of the method of continued fractions to electron scattering bypolyatomic molecules

      COMPUTER PHYSICS COMMUNICATIONS
    70. Chau, PL
      Process and thermodynamics of ligand-receptor interaction studied using a novel simulation method

      CHEMICAL PHYSICS LETTERS
    71. Dreesen, L; Humbert, C; Hollander, P; Mani, AA; Ataka, K; Thiry, PA; Peremans, A
      Study of the water/poly(ethylene glycol) interface by IR-visible sum-frequency generation spectroscopy

      CHEMICAL PHYSICS LETTERS
    72. Maurer, S; Mersmann, A; Peukert, W
      Henry coefficients of adsorption predicted from solid Hamaker constants

      CHEMICAL ENGINEERING SCIENCE
    73. Henriques, DA; Ladbury, JE
      Inhibitors to the Src SH2 domain: A lesson in structure-thermodynamic correlation in drug design

      ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
    74. Utoh, S; Okubo, N
      Subtransition of multilamellar L-alpha, dibehenoyl (C-n=22) phosphatidylcholine

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    75. Lazarescu, V; Gutu, A; Totir, N; Hamelin, A
      Electrocatalytic effects in the electrochemical reduction of pyrazine on single crystal IB metal electrodes

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    76. Nikitas, P
      Theory of electrochemically modulated liquid chromatography

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    77. Willard, DM; Levinger, NE
      Influence of morphology on polar solvation dynamics in lecithin reverse micelles

      JOURNAL OF PHYSICAL CHEMISTRY B
    78. Miller, DP; Conrad, PB; Fucito, S; Corti, HR; de Pablo, JJ
      Electrical conductivity of supercooled aqueous mixtures of trehalose with sodium chloride

      JOURNAL OF PHYSICAL CHEMISTRY B
    79. Shishkin, OV; Gorb, L; Leszczynski, J
      Does the hydrated cytosine molecule retain the canonical structure? A DFT study

      JOURNAL OF PHYSICAL CHEMISTRY B
    80. Belton, PS
      Nuclear magnetic resonance studies of the hydration of proteins and DNA

      CELLULAR AND MOLECULAR LIFE SCIENCES
    81. Adamson, S; Buchachenko, AA; Dement'ev, AI; Dressler, RA; Gadea, FX; Stepanov, NF; Zaitsevskii, AV
      Ab-initio-based model for the charge transfer mechanisms in Ar++H2O collisions

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    82. 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
    83. Lutz, HD; Suchanek, E
      Intramolecular coupling of BrO stretching vibrations in solid bromates, infrared and Raman spectroscopic studies on M(BrO3)(2)center dot 6H(2)O (M = Mg, Co, Ni, Zn) and Ni(ClO3)(2)center dot 6H(2)O

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    84. El-Nahas, AM; Hirao, K
      Complexation of Li+ and Cu+ with HX (X = F, Cl, OH, SH, NH2, and PH2) molecules by B3LYP and CCSD(T) methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. Sokolov, ND; Savel'ev, VA
      Study of hydrogen-bonded linear clusters (HF)(n) within the electrostatic model

      CHEMICAL PHYSICS REPORTS
    86. Bulone, D; Martorana, V; San Biagio, PL; Palma-Vittorelli, MB
      Effects of electric charges on hydrophobic forces. II.

      PHYSICAL REVIEW E
    87. Nassimbeni, LR
      Useful techniques in host-guest chemistry

      SUPRAMOLECULAR CHEMISTRY
    88. Siegmann, B; Werner, U; Mann, R; Kabachnik, NM; Lutz, HO
      Kinetic energy release distributions in the Coulomb explosion of N-2 molecules induced by fast, highly-charged-ion impact - art. no. 022718

      PHYSICAL REVIEW A
    89. Sublemontier, O; Poisson, L; Pradel, P; Mestdagh, JM; Visticot, JP
      Tandem time-of-flight experiment for low energy collision studies

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    90. Velazquez-Campoy, A; Luque, I; Todd, MJ; Milutinovich, M; Kiso, Y; Freire, E
      Thermodynamic dissection of the binding energetics of KNT-272, a potent HIV-1 protease inhibitor

      PROTEIN SCIENCE
    91. Yamada, Y; Nakano, T; Yamada, K; Matsuo, T; Yamada, S
      Direct observation of ruthenium complex adsorption at the glass/water interface studied by optical second harmonic generation

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    92. Seifert, G; Patzlaff, T; Graener, H
      Observation of low-frequency Raman and Kerr effect contributions in picosecond infrared pump probe experiments

      VIBRATIONAL SPECTROSCOPY
    93. Dennis, S; Camacho, CJ; Vajda, S
      Continuum electrostatic analysis of preferred solvation sites around proteins in solution

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    94. Maltseva, TV; Foldesi, A; Ossipov, D; Chattopadhyaya, J
      Comparative C-13 and H-2 relaxation study of microsecond dynamics of the AT tract of selectively C-13/H-2 double-labelled DNA duplexes

      MAGNETIC RESONANCE IN CHEMISTRY
    95. Frimand, K; Bohr, H; Jalkanen, KJ; Suhai, S
      Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

      CHEMICAL PHYSICS
    96. van den Broek, MAFH; Bakker, HJ
      Observation of a bottleneck in the vibrational relaxation of liquid bromoform

      CHEMICAL PHYSICS
    97. DuBois, RD; Schlatholter, T; Hadjar, O; Hoekstra, R; Morgenstern, R; Doudna, CM; Feeler, R; Olson, RE
      Molecular fragmentation by slow highly charged ion impact

      EUROPHYSICS LETTERS
    98. Da Silva, MCM; de Sa, MFG; Chrispeels, MJ; Togawa, RC; Neshich, G
      Analysis of structural and physico-chemical parameters involved in the specificity of binding between alpha-amylases and their inhibitors

      PROTEIN ENGINEERING
    99. Delle Site, L
      Interatomic surfaces in condensed systems: A quantum-classical analysis

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B
    100. Delle Site, L
      The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules and in condensed systems

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B


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Documento generato il 23/10/20 alle ore 13:55:20