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Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2012, Volume 14, Issue 16, pp. 5383 - 5388
We investigate the efficiency of several partial atomic charge models (Mulliken, Hirshfeld, Bader, Natural, Merz-Kollman and ChelpG) for investigating the... 
SENSITIZED SOLAR-CELLS | DYES | OPEN-CIRCUIT VOLTAGE | VISIBLE ABSORPTION-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | LARGE MOLECULES | TD-DFT | EXCITED-STATES
Journal Article
Chemistry of Materials, ISSN 0897-4756, 05/2019, Volume 31, Issue 9, pp. 3211 - 3220
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2019, Volume 25, Issue 38, pp. 8914 - 8914
Towards improved lanthanide complexes for two‐photon mediated singlet oxygen production: The very large intersystem crossing efficiency results from the... 
intersystem crossing | two-photon microscopy | photodynamic therapy | gadolinium | lanthanides
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2011, Volume 7, Issue 8, pp. 2498 - 2506
With the aim of defining the spatial extent associated to an electronic transition, of particular relevance in the case of charge-transfer (CT) excitations, a... 
Spectroscopy and Excited States | EXPANDED PYRIDINIUMS | PERFORMANCE | TRANSFER EXCITED-STATES | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | SPECTRA | FAILURE | INSIGHTS | MOLECULES | Chemical Sciences
Journal Article
Journal of Photochemistry and Photobiology C: Photochemistry Reviews, ISSN 1389-5567, 01/2019
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2016, Volume 56, Issue 1, pp. 414 - 423
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2009, Volume 472, Issue 1-3, pp. 30 - 34
The three acid dissociation constants (pK s) of the 8-hydroxyquinoline-5-sulfonic acid were computed using a computational protocol based on Density Functional... 
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 02/2018, Volume 122, Issue 7, pp. 3824 - 3837
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2014, Volume 118, Issue 12, pp. 5997 - 6008
The photovoltaic and photocatalytic systems generally use at least one semiconductor in their architecture which role is to absorb the light or to transport... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | TIO2 RUTILE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HARTREE-FOCK | VISIBLE-LIGHT | DYE | SENSITIZED SOLAR-CELLS | CRYSTAL CODE | ANATASE | EFFICIENCY | RUTILE 110 SURFACE | WATER | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
ISSN 2050-7488, 3/2017, Volume 5, Issue 1, pp. 5115 - 5122
Graphitic carbon nitrides form a popular family of materials, particularly as photoharvesters in photocatalytic water splitting cells. Recently, relatively... 
Journal Article
ISSN 1463-9076, 6/2014, Volume 16, Issue 28, pp. 14435 - 14444
Transition metal complexes, typically Ru-based complexes, are the most efficient dyes used in dye-sensitized solar cells. The absorption spectra of these... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2014, Volume 17, Issue 3, pp. 2199 - 2209
Since the discovery of their excellent performance as the light-absorbing semiconducting component in photovoltaic cells, the PbX sub(3)CH sub(3)NH sub(3 ) (X... 
Solar cells | Phases | Quantum chemistry | Photovoltaic cells | Plane waves | Spin-orbit interactions | Electronics | Perovskites
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 08/2012, Volume 45, Issue 8, pp. 1268 - 1277
Journal Article
Journal of Photochemistry & Photobiology, C: Photochemistry Reviews, ISSN 1389-5567, 09/2019, Volume 40, pp. 212 - 233
Journal Article
ISSN 2050-7488, 4/2015, Volume 3, Issue 16, pp. 8896 - 894
Stoichiometric and gallium-rich wurtzite Cu-Ga-S ternary nanocrystals were synthesized via a facile solution-based hot injection method using 1-dodecanethiol... 
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2012, Volume 116, Issue 22, pp. 11946 - 11955
Time-dependent density functional theory calculations are performed within a range-separated hybrid framework to quantify the efficiency of through-space... 
ORGANIC-MOLECULES | 2-PHOTON ABSORPTION | DONOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SENSITIZED SOLAR-CELLS | ACCEPTOR DYES | TRANSFER EXCITATIONS | DENSITY-FUNCTIONAL THEORY | EXCITED-STATE CALCULATIONS | NONLINEAR-OPTICAL-PROPERTIES | TD-DFT | Chemical Sciences
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 01/2017, Volume 56, Issue 1, pp. 414 - 423
S-doped sodalite minerals of the Na8Al6Si6O24(Cl,S)2 formula, also known as hackmanites, are computationally investigated for the first time, in order to... 
CATHODOCHROMIC SODALITE | CLUSTER-EXPANSION | LUMINESCENCE | AB-INITIO | MOLECULAR-CRYSTALS | TOTAL-ENERGY CALCULATIONS | DENSITY-FUNCTIONAL THEORY | VIBRATIONAL-SPECTRUM | WAVE BASIS-SET | EXCITED-STATES | CHEMISTRY, INORGANIC & NUCLEAR | Density functionals | Usage | Chemical properties | Sodalite | Electron transport
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 02/2018, Volume 122, Issue 7, pp. 3824 - 3837
Statistical mechanics and transition-state theory have been used to investigate the diffusion kinetics of gold and copper atoms on pristine and various reduced... 
MOLECULAR-DYNAMICS | TIO2 SURFACE | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELEVATED PRESSURES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | 1ST PRINCIPLES | TRANSITION-METAL | OXYGEN VACANCIES | DENSITY-FUNCTIONAL THEORY | WAVE BASIS-SET | ELECTRONIC-STRUCTURE
Journal Article
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