Publications with the keyword "hydrogen bonds"

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P. Lustemberg, M. Bosco, A. Bonivardi, H. Busnengo, and M. Ganduglia-Pirovano
Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study
Journal of Physical Chemistry C (cited By 21), 119(37), 21452-21464, 2015
catalysts cerium compounds chemical bonds computation theory density functional theory hydrogen bonds hydrogen production infrared spectroscopy methanol oxygen vacancies quantum theory reforming reactions statistical mechanics steam reforming thermodynamics water gas shift asymmetric stretching ceria-based catalysts density functional theory studies stabilizing effects stable configuration surface concentration surface oxygen vacancies temperature programmed surface reaction surface reactions
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P. Lustemberg, P. Abufager, M. Martiarena, and H. Busnengo
Adsorption of methanethiol on au(1 1 1): Role of hydrogen bonds
Chemical Physics Letters (cited By 2), 610611, 381-387, 2014
hydrogen bonds density functional theory dimers au(1 1 1 ) bond scissions co-operative effects h-bonds methanethiol range dispersion transfer mechanisms dimers hydrogen bonds
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T. Eisenmayer, J. Lasave, A. Monti, H. D. Groot, and F. Buda
Proton displacements coupled to primary electron transfer in the Rhodobacter sphaeroides reaction center
Journal of Physical Chemistry B (cited By 19), 117(38), 11162-11168, 2013
bacteriochlorophylls charge-separated state first-principles molecular dynamics hydrogen bond networks hydrogen bonding network intermediate formation reaction coordinates rhodobacter sphaeroides amino acids biochemistry electron transitions excited states hydrogen bonds molecular dynamics protons reaction kinetics free radical reactions bacterial protein bacteriochlorophyll proton article chemical structure chemistry electron electron transport hydrogen bond metabolism photosynthesis quantum theory rhodobacter sphaeroides bacterial proteins bacteriochlorophylls electron transport electrons hydrogen bonding models molecular photosynthetic reaction center complex proteins protons quantum theory rhodobacter sphaeroides
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S. Koval, J. Lasave, J. Kohanoff, and R. Migoni
Shell model study of local and global energy barriers in KDP
Ferroelectrics (cited By 3), 401(1), 103-109, 2010
ab initio ab initio calculations cluster sizes different sizes energy profile ferroelectric global instability interaction parameters kdp local distortion mode patterns paraelectrics phase matrix quantitative agreement shell model shell models calculations ferroelectricity hydrogen hydrogen bonds shells (structures) ferroelectric materials
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J. Lasave, J. Kohanoff, R. Migoni, and S. Koval
A shell model for the H-bonded ferroelectric KH2PO4
Physica B: Condensed Matter (cited By 10), 404(18), 2736-2738, 2009
antiferroelectrics experimental data ferroelectric first-principles first-principles calculation h-bonded ferroelectrics interaction parameters kdp metastable structures molecular dynamics simulations paraelectrics relative stabilities shell model shell models binding sites domain walls ferroelectricity finite element method hydrogen hydrogen bonds metastable phases molecular dynamics phase transitions shells (structures) solid state physics structural properties ferroelectric materials
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J. Lasave, S. Koval, and R. Migoni
Coexistence of ferroelectric and antiferroelectric microregions in the paraelectric phase of NH4H2PO4 (ADP)
Physica B: Condensed Matter (cited By 4), 404(18), 2749-2750, 2009
ab initio adp ammonium dihydrogen phosphate antiferroelectrics electron spins ferroelectric first-principles study hydrogen-bonded ferroelectrics matrix microregions paraelectric phase paraelectric transitions paraelectrics relative stabilities ammonium compounds antiferroelectricity binding sites ferroelectric materials ferroelectricity hydrogen hydrogen bonds spin dynamics finite element method
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C. Díaz, H. Busnengo, F. Martin, and A. Salin
Angular distribution of H2 molecules scattered from the Pd(111) surface
Journal of Chemical Physics (cited By 28), 118(6), 2886-2892, 2003
atomic physics calculations electron energy levels hydrogen hydrogen bonds isotopes molecular vibrations palladium probability quantum theory surface structure angular distribution atom scattering molecular rotation molecular scattering molecular dynamics
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S. Koval, J. Kohanoff, R. Migoni, and E. Tosatti
Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals
Physical Review Letters (cited By 97), 89(18), 2002
composition effects crystals electron tunneling ferroelectricity hydrogen bonds isotopes mathematical models probability density function protons quantum theory deuteration isotope effects lattice expansion nuclear quantum effects potassium dihydrogen phosphate proton probability density potassium compounds
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S. Koval, J. Kohanoff, and R. Migoni
On the relevance of tunneling for the isotope effect in KDP
Ferroelectrics (cited By 5), 268, 239-244, 2002
electric charge electron tunneling ferroelectricity hydrogen bonds isotopes oxygen polarization protons acceptors ferroelectric first-principles calculations kh 2 po 4 (kdp) potassium compounds
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S. Koval, J. Kohanoff, R. Migoni, and A. Bussmann-Holder
Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals
Computational Materials Science (cited By 16), 22(12), 87-93, 2001
electric charge electron tunneling electronic structure hydrogen bonds low temperature operations molecular crystals polarization protons ferroelectric polarization proton ordering ferroelectric materials
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J. Kohanoff, S. Koval, D. Estrin, D. Laria, and Y. Abashkin
Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
Journal of Chemical Physics (cited By 25), 112(21), 9498-9508, 2000
activation energy charge transfer computer simulation dimers hydrogen bonds mathematical models molecular dynamics molecular structure probability density function quantum theory water formic acid dimer minimum energy path multiple proton transfer potential energy surface solvation solvent polarization protons
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