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Journal of Computational Chemistry, ISSN 0192-8651, 08/2017, Volume 38, Issue 21, pp. 1869 - 1878
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2013, Volume 9, Issue 8, pp. 3437 - 3443
Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in... 
AUXILIARY BASIS-SETS | S66 | BENCHMARKING | THERMOCHEMISTRY | INTERACTION ENERGIES | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DATABASES | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2015, Volume 11, Issue 3, pp. 932 - 939
In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as... 
Hydrophobic and Hydrophilic Interactions | Models, Molecular | Quantum Theory | Macromolecular Substances - chemistry | Models, Chemical | Computer Simulation
Journal Article
Physical Review Letters, ISSN 0031-9007, 01/2015, Volume 114, Issue 2, p. 026402
We show that the excitonic coupling in molecular crystals undergoes a very large fluctuation at room temperature as a result of the combined thermal motions of... 
MOLECULAR-SYSTEMS | ELECTRON-TRANSFER | PHYSICS, MULTIDISCIPLINARY | RESONANCE INTERACTIONS | SEMICONDUCTORS | AB-INITIO | SINGLET FISSION | MATRIX-ELEMENTS | MULLIKEN-HUSH | EXCITATION-ENERGY TRANSFER | RATE EXPRESSIONS | Coupling (molecular) | Exchange | Thin films | Organic crystals | Fluctuation | Crystals | Excitation | Contact
Journal Article
Advanced Functional Materials, ISSN 1616-301X, 04/2016, Volume 26, Issue 14, pp. 2316 - 2325
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 12/2017, Volume 56, Issue 51, pp. 16272 - 16276
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2015, Volume 119, Issue 27, pp. 14989 - 14998
This paper discusses the mechanism of generation of free charges in organic photovoltaic cells (OPV) from electrostatically bound electron-hole pairs. The... 
SOLAR-CELLS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TRANSPORT | ELECTRON-TRANSFER | TRANSFER STATES | HOT EXCITON DISSOCIATION | GENERATION | SEPARATION | MORPHOLOGY | ACCEPTOR
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 2015, Volume 6, Issue 8, pp. 1375 - 1384
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 06/2019, Volume 21, Issue 22, pp. 11670 - 11675
A new series of fullerene receptors based on exTTF macrocycles with alkyl ether chains of increasing length is reported. The novel macrocyclic receptors are... 
FUNCTIONALIZATION | CHEMISTRY, PHYSICAL | ELECTRON-TRANSFER | C-60 | CARBON NANOTUBES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2015, Volume 142, Issue 18, p. 184105
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 47, pp. 15359 - 15367
Two new conjugated porphyrin-based systems (dimers 3 and 4) endowed with suitable crown ethers have been synthesized as receptors for a fullerene-ammonium salt... 
Ammonium compounds | Usage | Ammonium paratungstate | Chemical properties | Chemical synthesis | Ethers | Porphyrins | Chemical Sciences | Coordination chemistry
Journal Article