Microsoft word - 08b posters.doc

P001: VIBRATIONAL DENSITY OF STATES OF HYDRATION WATER AT BIOMOLECULAR SITES: HYDROPHOBICITY PROMOTES LOW DENSITY AMORPHOUS ICE BEHAVIOUR P002: BLUE-SHIFTED HYDROGEN BONDS IN COMPLEXES OF DIFLUOROMETHANE AND METHYL FLUORIDE. AN AB INITIO STUDY P003: DYNAMICS OF INTERMOLECULAR HYDROGEN BONDS IN THE POLYMORPHS OF PARACETAMOL IN RELATION TO CRYSTAL PACKING AND CONFORMATIONAL TRANSITIONS: A VARIABLE-TEMPERATURE POLARIZED RAMAN SPECTROSCOPY STUDY P004: MONITORING SELECTED HYDROGEN BONDS IN CRYSTAL HYDRATES OF AMINO ACID SALTS: COMBINING VARIABLE-TEMPERATURE SINGLE-CRYSTAL X-RAY DIFFRACTION AND POLARIZED RAMAN SPECTROSCOPY P005: COMPETITION OF CH3OH (MEOH) AND H2O MOLECULES AT FORMATION OF PROTON DISOLVATES WITH STRONG SYMMETRIC H-BOND IN CH3OH-H2O-HCL SOLUTIONS P006: HYDROGEN BONDING OF PACO IN GAS PHASE, IN PURE SOLVENTS AND BINARY SOLVENT MIXTURES P007: THE PKBHX DATABASE: TOWARDS A BETTER UNDERSTANDING OF HYDROGEN-BOND BASICITY. P008: PROTON-HYDRIDE INTERACTIONS AND HYDROGEN BOND CONCEPT P009: UNUSUAL THERMODYNAMICS OF HYDROGEN BONDING OF WEAK PROTON ACCEPTORS IN ALCOHOLIC SOLUTION P010: HYDROGEN BOND IN COMPUTER SIMULATED WATER P011: HIGH RESOLUTION OVERTONE SPECTROSCOPY OF THE ACETYLENE VAN DER WAALS DIMER, (12C2H2)2 P012: H-BOND NETWORK COOPERATIVITY IN LIQUID WATER P013: LOCALIZATION AND REACTIVITY OF THE HYDRATED ELECTRON P014: DIVALENT CARBON ATOM AS THE PROTON ACCEPTOR IN HYDROGEN BONDING P015: THE EARLY BIRD GETS THE WORM – THE EFFECT OF GASEOUS NITROGEN ON LEWIS AND BRØNSTED ACIDITY OF ALUMINATED SILICA P016: FORMATION OF WATER POLYHEDRONS IN THE SOLVATION OF PROPOFOL P017: TOWARDS AN UNDERSTANDING OF THE DEBYELIKE RELAXATION IN SUPERCOOLED ALCOHOLS: DIELECTRIC, NMR, AND NIR STUDIES OF TRANSIENT HYDROGEN-BONDED CHAINS P018: WATER STRUCTURAL INHOMOGENEITIES IN TEMPERATURE AND PRESSURE P019: IS HYDROGEN BONDING STRENGTH AND OH STRETCHING PEAK WIDTH CORRELATED? THEORETICAL STUDY ON WATER CLUSTERS P020: WATER ADSORPTION ON MIXED ALKANETHIOL MONOLAYERS OF TUNED HYDROPHOBIC AND HYDROPHILIC CHARACTER STUDIED BY GRAND CANONICAL MONTE CARLO SIMULATIONS. P021: GROUND AND EXCITED ELECTRONIC STATE DYNAMICS OF GAS PHASE PEPTIDES P022: ARRHENIUS ANALYSIS OF ANISOTROPIC SURFACE SELF-DIFFUSION ON THE PRISMATIC FACET OF ICE P023: ADSORPTION OF HYDRAZINE (N2H4) AND FLUOROFORM (F3CH) ON HEXAGONAL ICE(0001): FIRST PRINCIPLES INVESTIGATIONS ON BLUE-SHIFTED HYDROGEN BONDS AND THE MECHANISM OF CHIRALITY CHANGES P024: WATER PATHWAYS TO ION SOLVATION P025: INTERMOLECULAR VIBRATIONAL COUPLINGS REVEAL COVALENT CHARACTER OF A STRONG HYDROGEN BOND P026: TOPOLOGICAL AND ENERGETIC CHARACTERISTICS OF HYDROGEN-BONDED ASSEMBLIES IN CRYSTALLINE DIOLS P027: FOURIER TRANSFORM SPECTROSCOPY FROM A NEW SUPERSONIC JET EXPERIMENT ON THE INFRARED AILES BEAMLINE OF THE SYNCHROTRON SOURCE SOLEIL: THE (CH2)2O-H2O COMPLEXES P028: EXPERIMENTAL AND THEORETICAL STUDY OF THE HF(DF) STRETCHING BAND IN THE ACETONE.HF(DF) COMPLEXES P029: THEORETICAL AND EXPERIMENTAL INVESTIGATION OF COOPERATIVE HYDROGEN BONDING OF PROTON ACCEPTORS IN WATER P030: EFFECT OF HYDROGEN BONDING ON ELECTRONI-CALLY EXCITED AND IONIZED STATES OF THE GREEN FLUORESCENT PROTEIN CHROMOPHORE P031: COMPUTATIONAL STUDIES ON HYDROGENBONDED HXESH…H2S COMPLEX P032: BROADBAND ROTATIONAL SPECTROSCOPY: AN IDEAL TOOL TO STUDY HYDROGEN-BONDED COMPLEXES P033: PROTON DYNAMICS IN KOH DOPED THF CLATHRATE HYDRATES P034: HYDROGEN BONDS IN 1-METHYL-2,3-DICARBOXYPYRIDINIUM INNER SALT AND ITS HYDROCHLORIDE P035: STATISTICAL MODELING OF THE COOLING OF PEPTIDE CHAINS IN A SUPERSONIC EXPANSION P036: HYDROGEN BONDS IN COMPLEXES OF SQUARIC ACID WITH DABCO DERIVATIVES P037: FROM A LOCALIZED H3O RADICAL TO A DELOCALIZED H3O+ . E- SOLVENT-SEPARATED PAIR BY SEQUENTIAL HYDRATION P038: TOWARD A NEW, GLOBAL POTENTIAL ENERGY SURFACE FOR THE H2O-HF COMPLEX P039: CH STRETCHING VIBRATION OF N-METHYL-FORMAMIDE AS A SENSITIVE PROBE OF ITS COMPLEXATION: INFRARED MATRIX ISOLATION AND COMPUTATIONAL STUDY P040: MICRO-CONFORMATIONAL TRANSITIONS IN L-ALANINE SINGLE CRYSTALS REVISITED BY LOW WAVENUMBER RAMAN SPECTROSCOPY P041: FINE-TUNING THE ENERGETICS OF EXCITED STATE INTRAMOLECULAR PROTON TRANSFER (ESIPT): WHITE LIGHT GENERATION IN A SINGLE ESIPT SYSTEM P042: HYDROGEN BONDS IN THREE TRIGONELLINE - SQUARIC ACID COMPLEXES P043: INFRARED SPECTROSCOPY AND AB INITIO MOLECULAR DYNAMICS STUDIES OF MELTING TEMPERATURE OF HYDROGEN BONDS ON URACIL DERIVATIVE MOIETIES P044: HYDROGEN BONDING IN AROMATIC PEPTIDES: EFFECTS OF IONIZATION ON THE HYDROGEN BONDING OF THE AMIDE GROUP P045: HYDROGEN BONDING CONTRIBUTION TO MOLECULAR LIPOPHILICITY P046: 2-PYRIDONE DIMERISATION IN AN APROTIC MEDIUM: COMBINED NMR AND FT-IR STUDY OF HYDROGEN BOND FORMATION AND PROTON EXCHANGE P047: EXPERIMENTAL AND COMPUTATIONAL STUDIES OF INTRA MOLECULAR HYDROGEN BONDING (IMHB) IN MEDICINAL CHEMISTRY P048: ESIPT IN STRETCHED FILMS OF 3-HYDROXY-FLAVONE P049: STRUCTURE AND HYDROGEN BONDING IN COMPOUNDS BEARING DIAZENYL AND HYDROXY GROUPS P050: COMPENSATION AND COOPERATIVE EFFECTS IN H-BOND THERMODYNAMICS OF HYDROPEROXIDES P051: MINIMUM ENERGY PATHWAYS FOR THE HYDROLYSIS REACTION OF THE CYCLIC GUANOSINE MONOPHOSPHATE IN WATER: COMPARING THE RESULTS OF TWO QM/MM APPROACHES. P052: VIBRATIONS AND HYDROGEN BONDING IN PORPHYCENE P053: AXIAL AND EQUATORIAL HYDROGEN BOND CONFORMERS BETWEEN (CH2)3S-H(D)F AND (CH2)3S-HCL FOURIER TRANSFORM INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS P054: COOPERATIVITY EFFECTS OF H-BONDING AND THE "STRUCTURE FRUSTRATION” OF L-NITROARGININE P055: NH-STRETCHING TRANSITIONS IN DIMETHYLAMINE AND HYDROGEN BONDING IN ITS DIMER P056: NATURE OF INTERACTION ALONG THE PATH OF DOUBLE PROTON TRANSFER IN MODEL COMPLEXES OF BIOLOGICAL IMPORTANCE P057: ON THE ROLE OF GROUP 10 TRANSITION METALS IN DIHYDROGEN BONDING P058: HYDROGEN BONDING DICHOTOMY IN RUTHENIUM HYDRIDE COMPLEX CPRUH(DPPE) P059: A COMPARATIVE STUDY OF DFT METHODS IN CALCULATION OF ENERGETIC AND SPECTRAL PROPERTIES OF SMALL PROTONATED WATER CLUSTERS P060: EFFECTS OF CLASSICAL AND NON-CLASSICAL HYDROGEN BOND FORMATION ON VCD SPECTRA: A CASE STUDY OF 2-CHLOROPROPIONIC ACID P061: SPECTROSCOPIC AND COMPUTATIONAL STUDY OF THE WEAK XE:HI COMPLEX P062: EXPERIMENTAL SPECTROSCOPIC STUDY OF THE XE:HBR COMPLEX P063: WEAK HYDROGEN BONDS STABILIZING HOMO AND HETERO DIMERS OF DESFLURANE P064: FTIR AND DFT STUDY OF THE HYDROGEN BOND SYMMETRY IN PROTONATED HOMODIMERS OF PYRIDINE AND COLLIDINE IN SOLUTION P065: FTIR CRYOSPECTROSCOPIC AND AB INITIO STUDIES OF THE WEAKLY H-BOUND CLH…CLCD3 COMPLEX. P066: POLYMORPHISM OF CYSTEINE CONTAINING CRYSTALS UNDER EXTREME CONDITIONS P067: ANHARMONIC CALCULATION OF VIBRATIONAL SPECTRAL PROPERTIES OF THE H3N···HONO-TRANS COMPLEX P068: ISOTOPE EFFECTS IN HYDROGEN-BONDED COMPLEXES. CALCULATION OF GEOMETRICAL AND VIBRATIONAL CHARACTERISTICS OF SYMMETRIC AND ASYMMETRIC ISOTOPOLOGUES OF [F(HF)2]- P069: HYDROGEN-BOND CLUSTERS OF PROPANOL MOLECULES IN ARGON MATRIX: FTIR STUDY AND PRINCIPAL COMPONENT ANALYSIS. P070: MESOSCOPIC ORDERING VS. HYDROGEN BOND DYNAMICS IN 4-NITRO-PICOLNIC ACID N-OXIDE: 17O SECOND-ORDER QUADRUPOLAR EFFECT IN THE LIQUID STATE? P071: HYDROGEN BONDING AND MIXING BEHAVIOR IN BINARY SYSTEMS OF THE IONIC LIQUID 1-ETHYL-3-METHYLIMIDAZOLIUM ETHYLSULFATE P072: INVESTIGATION OF MICROSTRUCTURE OF HYDRATION SHELLS OF HCOO-, CH3COO- AND SO 2- BY NMR-RELAXATION AND QUANTUM-CHEMICAL METHODS P073: ADAPTIVE AGGREGATION OF PEPTIDE MODEL SYSTEMS P074: A NOVEL APPROACH TO COUPLED PROTON-PHONON MACROSCOPIC SYSTEM IN H-BONDED SOLIDS WITH STRONG LOW-BARRIER HYDROGEN BONDS ON THE EXAMPLES OF KH2PO4 AND H2C4O P075: PYRROLYL DERIVATIVES OF INDANE-1,3-DIONE: FLUORIDE ANION SENSORS WITH INTRA- AND INTERMOLECULAR N–H···O HYDROGEN BONDS P076: MOLECULAR DYNAMICS AND QM/MM CALCULATIONS OF THE PROTONATION STATE OF HIS272 RESIDUE IN LINB ENZYME: THE ROLE OF THE HIS272-ASP108 HYDROGEN BOND P077: PHOTOIONIZATION OF THE THREE PROTONATION FORMS OF PHOSPHATE ION: FROM ANION INSTABILITY TO STABILITY UPON MOVING TO WATER P078: POLARIZATION FTIR MICROSPECTROSCOPY OF SUBLIMATED METHYL MANDELATE, MANDELIC ACID AND PHENYLETHYLAMINE CRYSTALS P079: TEMPERATURE-DEPENDENT INTENSITY ANOMALIES IN AMINO ACID ESTERS P080: WATER ICE-CLUSTER FORMATION AS MANIFESTED IN 4-AMINOPHTHALIMIDE EMISSION THERMOCHROMIC SHIFTS IN 1-CHLOROALKANE:WATER MIXTURE P081: SPECTROSCOPIC AND DSC STUDY OF THE PHASE TRANSITION IN C18H40 - C12H25OH BINARY MIXTURES. P082: PROTON-TRANSFER PATHS IN CH…O HYDROGEN BONDS P083: DIRECTIONALITY OF INTER- AND INTRA-MOLECULAR HYDROGEN BOND P084: PROTON TRANSFER INFLUENCE ON GEOMETRY AND ELECTRON DENSITY IN BENZOIC ACID – PYRIDINE COMPLEXES P085: AGGREGATION OF GLYCOLALDEHYDE P086: PYRROLE IN LIQUID XENON, AN N-H•••π BONDING EXPERIENCE P087: SELF-ASSOCIATION OF N,N’-DIALKYLTHIOUREA DERIVATIVES P088: A COMBINED RAMAN- AND INFRARED JET STUDY OF MIXED METHANOL-WATER AND ETHANOL-WATER CLUSTERS P089: ENVIRONMENTAL AND VIBRATIONAL INFLUENCE ON THE PROTON TRANSFER IN MALONALDEHYDE P090: A CRYOSPECTROSCOPIC STUDY OF THE BLUE SHIFTING COMPLEX OF ENFLURANE WITH DIMETHYL ETHER-D6 P091: SPONTANEOUS RAMAN SPECTROSCOPY OF LOW-VOLATILITY MOLECULES IN A SUPERSONIC JET P092: ANESTHETICS AT WORK: THE HALOTHANE•AMMONIA COMPLEX P093: SIZE RESOLVED INFRARED SPECTROSCOPY OF Na(CH3OH)n (n=4-7) CLUSTERS IN THE OH STRETCHING REGION P094: THE EMERGENCE OF SOLVATED ELECTRONS IN SMALL SODIUM DOPED WATER CLUSTERS P095: FAR INFRARED SPECTROSCOPY OF HYDROGEN BONDED CLUSTERS IN SUPERSONIC JET EXPANSIONS P096: DIMERS OF CYCLIC CARBONATES: CHIRALITY RECOGNITION IN BATTERY SOLVENTS AND ENERGY STORAGE P097: HYDROXYL PROTON MOTION IN BETADIKETONES P098: THE EXPERIMENTAL STUDY OF TRIFLUOROACETIC ACID COMPLEXES WITH ACETONE AND DIETHYL ETHER IN THE GAS PHASE P099: GEOMETRIES OF OHO HYDROGEN BONDS PROBED BY H/D ISOTOPE EFFECTS ON NEAREST CARBON CHEMICAL SHIFTS P100: X-RAY DIFFRACTION AND RAMAN STUDY OF HYDROGEN BONDS IN L- AND DL-ALANINE AT HIGH PRESSURE. P101: RELEVANCE OF WEAK H-BONDING TO THE RELATIVE STABILITY OF CONFORMERS OF TYRAMINE AND TO THE PHOTOCHEMISTRY OF THE MATRIX-ISOLATED COMPOUND P102: WHERE DOES THE FIRST WATER MOLECULE GO IN IMIDAZOLE? P103: HYDROGEN-BONDED ASSEMBLIES IN LIQUID ALIPHATIC DIOLS ACCORDING TO COMPRESSIBILITY, VISCOSITY AND DIELECTRIC SPECTROSCOPY DATA P104: QUANTUM CHEMICAL CALCULATIONS AND JET SPECTRA OF t-BUTYL ALCOHOL OLIGOMERS P105: DEFINITION OF THE HYDROGEN BOND P106: IR SPECTROSCOPY ON ISOLATED Co(ALCOHOL)CLUSTER ANIONS P107: HYDROGEN BOND RADII AND WHAT ONE CAN LEARN FROM IT P108: NON-COVALENT INTERACTIONS INFLUENCE ON ASCP CHROMOPHORE ABSORPTION SPECTRA P109: CHARACTERIZATION OF MICROSOLVATED ACETANILIDE-H+ CLUSTER IONS BY INFRARED SPECTROSCOPY AND QUANTUM CHEMICAL CALCULATIONS P110: CONFORMATION-SELECTIVE INVESTIGATION OF PEPTIDE FRAGMENT IONS BY COLD ION PHOTOFRAGMENT SPECTROSCOPY P111: SPECTROSCOPIC CHARACTERIZATION OF BENZALDEHYDE-H+ CLUSTER IONS IN THE VISIBLE AND INFRARED SPECTRAL RANGE P112: REARRANGEMENTS OF HYDROGEN-BONDING INTERACTIONS IN THE SOLVATION SHELL OF A PHOTOSWITCHABLE CATALYST

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