Physical Chemistry Chemical Physics

Title Publication Date Language Citations
Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT2008/01/01English451
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions2006/01/01English449
Photocatalytic reduction of CO2 into hydrocarbon solar fuels over g-C3N4–Pt nanocomposite photocatalysts2014/01/01English447
Ionicity in ionic liquids: correlation with ionic structure and physicochemical properties2010/01/01English444
Visible-light-induced photocatalysis through surface plasmon excitation of gold on titania surfaces2010/01/01English443
Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions2011/01/01English429
The surface acidity of solid oxides and its characterization by IR spectroscopic methods. An attempt at systematization1999/01/01426
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods2013/01/01English425
Ligand and ensemble effects in adsorption on alloy surfaces2001/01/01425
Graphene-based electrochemical energy conversion and storage: fuel cells, supercapacitors and lithium ion batteries2011/01/01English422
Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers2011/01/01English419
Understanding the polarity of ionic liquids2011/01/01English417
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules2006/01/01English417
A perspective on single molecule SERS: current status and future challenges2008/01/01English416
Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄)2010/01/01English412
Raman spectroscopy of molybdenum oxides2002/01/31411
Raman spectra of titanium dioxide (anatase, rutile) with identified oxygen isotopes (16, 17, 18)2012/01/01English409
Strain-dependent electronic and magnetic properties of MoS2 monolayer, bilayer, nanoribbons and nanotubes2012/01/01English407
Development of bioinspired artificial photosynthetic systems2008/01/01English396
Computing vibrational spectra from ab initio molecular dynamics2013/01/01English392
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections2011/01/01English391
Hydrogen storage: the remaining scientific and technological challenges2007/01/01English391
Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates2000/01/01390
Low power, non-coherent sensitized photon up-conversion: modelling and perspectives2012/01/01English387
Melting and freezing of water in ordered mesoporous silica materials2001/01/01387
Oxidation of glycerol using supported Pt, Pd and Au catalysts2003/02/10385
Studying disorder in graphite-based systems by Raman spectroscopy2007/01/01English384
A temperature predictor for parallel tempering simulations2008/01/01English384
Pickering emulsions stabilised by Laponite clay particles2000/01/01382
The thermal decomposition of silver (I, III) oxide: A combined XRD, FT-IR and Raman spectroscopic study2001/01/01382