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ISSN 1463-9076, 12/2019, Volume 21, Issue 47, pp. 26195 - 26211
We describe the development and implementation of a coarse grained (CG) modelling approach where complex organic molecules, and particularly the π-conjugated... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2019, Volume 21, Issue 47, pp. 26195 - 26211
We describe the development and implementation of a new reversible coarse grained model where complex organic molecules are described in terms of a set of... 
DEFINITION | MOLECULAR-DYNAMICS | TRANSFER INTEGRALS | GAY-BERNE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHARGE-TRANSPORT | CRYSTALS | CHEMISTRY | CHEMISTRY, PHYSICAL | FORCE-FIELD | SIMULATIONS | POTENTIALS
Journal Article
Langmuir, ISSN 0743-7463, 07/2013, Volume 29, Issue 28, pp. 8950 - 8958
We employ atomistic molecular dynamics simulations to predict the alignment and anchoring strength of a typical nematic liquid crystal, 4-n-pentyl-4′-cyano... 
TRANSITION | EVAPORATED-FILMS | NEMATIC FILMS | ENERGY | ALIGNMENT | ORIENTATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | MOLECULAR-DYNAMICS SIMULATION | THIN-FILM | CHEMISTRY, MULTIDISCIPLINARY | THICKNESS
Journal Article
Materials horizons, ISSN 2051-6347, 2019, Volume 6, Issue 1, pp. 107 - 114
Accurate molecular modeling reveal the surprisingly large impact of the solid-state environment on the electron acceptor levels of molecular dopants. Charge... 
TRANSPORT | EXCITATIONS | CONDUCTIVITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | GREENS-FUNCTION | OPTICAL-ABSORPTION | QUASI-PARTICLE | BASIS-SETS | ORGANIC SEMICONDUCTORS | CHEMISTRY, MULTIDISCIPLINARY | SOLID-STATE | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Chemical physics letters, ISSN 0009-2614, 2015, Volume 630, pp. 12 - 17
•We solved five different crystal structures of the molecule dioctyl-terthiophene.•We show that specific surface induced phases appears in thin films.•We could... 
TRANSITION | TEMPERATURE | METALS | CRYSTAL-STRUCTURE | SEMICONDUCTORS | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | X-RAY-DIFFRACTION | TOTAL-ENERGY CALCULATIONS | INITIO MOLECULAR-DYNAMICS | WAVE BASIS-SET | Monomolecular films | or physical chemistry | Organic chemistry | Cristallography | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 07/2016, Volume 16, Issue 7, pp. 3647 - 3655
The appearance of surface-induced phases of molecular crystals is a frequently observed phenomenon in organic electronics. However, despite their fundamental... 
EPITAXIAL-GROWTH | FIELD | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTAL-STRUCTURES | CRYSTALLOGRAPHY | QUINACRIDONE | POLYMORPHISM | CHEMISTRY, MULTIDISCIPLINARY | SEXITHIOPHENE | ORGANIC ELECTRONICS | MOLECULAR-BEAM DEPOSITION | PENTACENE | SCATTERING | Thin films | Molecular structure | Phase transformations | Hydrogen bonds | Stacking | Electronics | Formations | Crystal structure
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 03/2011, Volume 83, Issue 11
Journal Article
ISSN 2051-6347, 1/2019, Volume 6, Issue 1, pp. 17 - 114
Charge carriers energetics is key in electron transfer processes such as those that enable the electrical doping of organic semiconductors. In this study, we... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2006, Volume 128, Issue 6, pp. 1853 - 1858
A general procedure to compute X-ray absorption near-edge structure (XANES) spectra within multiple-scattering theory starting from molecular dynamics (MD)... 
EXTENDED X-RAY | AQUEOUS-SOLUTIONS | ABSORPTION FINE-STRUCTURE | SPECTROSCOPY | LIQUID WATER | COORDINATION | HYDROGEN-BOND NETWORK | CHEMISTRY, MULTIDISCIPLINARY | MULTIPLE-SCATTERING | EXAFS | ELECTRONIC-STRUCTURE
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 47, pp. 26195 - 26211
We describe the development and implementation of a coarse grained (CG) modelling approach where complex organic molecules, and particularly the π-conjugated... 
Organic chemistry | Morphology | Thick films | Mapping | Charge transport | Modelling | Beads | Transporter | Functional materials
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2014, Volume 136, Issue 7, pp. 2911 - 2920
The semiconducting and self-assembling properties of columnar discotic liquid crystals have stimulated intense research toward their application in organic... 
PHASES | TRANSPORT | ENERGY | EXCITON DIFFUSION LENGTH | DONOR/ACCEPTOR INTERFACE | ENERGETICS | NEW-GENERATION | MOLECULAR-DYNAMICS SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | MORPHOLOGY | ELECTRONIC-STRUCTURE | Electric charge and distribution | Measurement | Dissociation | Research | Liquid crystals | Physics | Chemical Physics
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2016, Volume 120, Issue 27, pp. 14652 - 14662
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2016, Volume 120, Issue 27, pp. 14652 - 14662
We present molecular dynamics simulations of self-assembled monolayers (SAMs) chemisorbed on an atomically flat amorphous silicon dioxide substrate. We model... 
MONO LAYERS | GATE DIELECTRICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | X-RAY-DIFFRACTION | NANOSCIENCE & NANOTECHNOLOGY | ATOMISTIC SIMULATIONS | SILICA SURFACES | FIELD-EFFECT TRANSISTORS | SILANE MONOLAYERS | ORGANIC TRANSISTORS | PARTIALLY FLUORINATED ALKANETHIOLS | THRESHOLD-VOLTAGE | Polymers | Chemical Sciences
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2018, Volume 9, Issue 23, pp. 6900 - 6906
Understanding and controlling the growth of organic crystals deposited from the vapor phase is important for fundamental materials science and necessary for... 
PHASES | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | AMORPHOUS SIO2 | POLYMORPHS | SUBSTRATE | ORIENTATION | 2-STEP NUCLEATION | INTERFACES | THIN-FILM GROWTH | MONOLAYER | Physics
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 09/2014, Volume 6, Issue 17, pp. 15372 - 15378
This study sheds light on the microscopic mechanisms by which self-assembled monolayers (SAMs) determine the onset voltage in organic thin-film transistors... 
coverage | electrostatic disorder | pentacene | microelectrostatic model | molecular dynamics | onset voltage
Journal Article
2010
In this work, density functional theory (DFT) was used to obtain microscopic structures of heterogeneous catalysts based on rhodium supported on a metal oxide... 
QD Chemistry
Dissertation
RSC Energy and Environment Series, ISSN 2044-0774, 2016, Volume 2016-, Issue 16, pp. 391 - 419
Journal Article
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