Physical Chemistry Chemical Physics

Title Publication Date Language Citations
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy2005/01/01English19,559
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections2008/01/01English9,907
Accurate Coulomb-fitting basis sets for H to Rn2006/01/01English5,493
Systematic XPS studies of metal oxides, hydroxides and peroxides2000/01/011,687
Carbon materials for supercapacitor application2007/01/01English1,589
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions2011/01/01English1,551
Halogen bonding and other σ-hole interactions: a perspective2013/01/01English1,331
Halogen bonding: an electrostatically-driven highly directional noncovalent interaction2010/01/01English1,324
Density functional theory for transition metals and transition metal chemistry2009/01/01English1,285
Molecular states of water in room temperature ionic liquidsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106900d/2001/11/261,244
Reaction mechanism of soot formation in flames2002/02/211,158
”Developing paradigms of chemical bonding: adaptive natural density partitioning2008/01/01English1,158
The emission spectrum and the radiative lifetime of Eu3+ in luminescent lanthanide complexes2002/03/221,151
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency2002/08/051,134
Enhanced photocatalytic performance of direct Z-scheme g-C3N4–TiO2 photocatalysts for the decomposition of formaldehyde in air2013/01/01English1,124
Characterization of nanostructured hybrid and organic solar cells by impedance spectroscopy2011/01/01English1,021
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements2000/01/011,013
Layer-by-layer assembly as a versatile bottom-up nanofabrication technique for exploratory research and realistic application2007/01/01English952
Air and water stable ionic liquids in physical chemistry2006/01/01English942
Parallel tempering: Theory, applications, and new perspectives2005/01/01English932
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability2007/01/01English921
Parameter-free calculations of X-ray spectra with FEFF92010/01/01English879
Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules2002/02/28817
Reevaluation of absolute luminescence quantum yields of standard solutions using a spectrometer with an integrating sphere and a back-thinned CCD detector2009/01/01English796
Lanthanide ions as spectral converters for solar cells2009/01/01English748
Simulating water with rigid non-polarizable models: a general perspective2011/01/01English716
The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates2011/01/01English716
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building2010/01/01English711
Electrocatalysis of oxygen reduction and small alcohol oxidation in alkaline media2007/01/01English677
Plasmonic photocatalysts: harvesting visible light with noble metal nanoparticles2012/01/01English675