Search Results - "Marcon, Valentina"

What Is the Contact Angle of Water on Graphene? by Taherian, Fereshte, Marcon, Valentina, van der Vegt, Nico F. A, Leroy, Frédéric

“…Although experimental and theoretical studies have addressed the question of the wetting properties of graphene, the actual value of the contact angle of water…”
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Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics by Pisula, Wojciech, Andrienko, Denis, Müllen, Klaus, Feng, Xinliang, Marcon, Valentina, Hansen, Michael Ryan, Kirkpatrick, James, Grozema, Ferdinand, Kremer, Kurt

“…Discotic liquid crystals are a promising class of materials for molecular electronics thanks to their self-organization and charge transporting properties. The…”
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Charge mobility of discotic mesophases: a multiscale quantum and classical study by Kirkpatrick, James, Marcon, Valentina, Nelson, Jenny, Kremer, Kurt, Andrienko, Denis

“…A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining…”
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Columnar mesophases of hexabenzocoronene derivatives. II. Charge carrier mobility by Kirkpatrick, James, Marcon, Valentina, Kremer, Kurt, Nelson, Jenny, Andrienko, Denis

“…Combining atomistic molecular dynamic simulations, Marcus-Hush theory description of charge transport rates, and master equation description of charge…”
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Understanding Structure−Mobility Relations for Perylene Tetracarboxydiimide Derivatives by Marcon, Valentina, Breiby, Dag W., Pisula, Wojciech, Dahl, Julie, Kirkpatrick, James, Patwardhan, Sameer, Grozema, Ferdinand, Andrienko, Denis

“…Discotic mesophases are known for their ability to self-assemble into columnar structures and can serve as semiconducting molecular wires. Charge carrier…”
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The Local Structure of Ionic Liquids: Cation-Cation NOE Interactions and Internuclear Distances in Neat [BMIM][BF4] and [BDMIM][BF4] by Mele, Andrea, Romanò, Greta, Giannone, Matteo, Ragg, Enzio, Fronza, Giovanni, Raos, Guido, Marcon, Valentina

“…The polar domains within model ionic liquids are assessed by intermolecular NOE interaction studies. The cation–cation distances in pure ionic liquids…”
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Free Energies of Molecular Crystal Surfaces by Computer Simulation:  Application to Tetrathiophene by Marcon, Valentina, Raos, Guido

“…We describe a general simulation protocol for the evaluation of the surface free energies of molecular crystals, which are of broad interest for phenomena such…”
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Computational reinvestigation of the bithiophene torsion potential by Raos, Guido, Famulari, Antonino, Marcon, Valentina

“…We present the results of ab initio calculations of the torsion potential of 2,2 ′-bithiophene, using the MP2, CCSD, CCSD(T) and B3LYP electron correlation…”
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Molecular Modeling of Crystalline Oligothiophenes:  Testing and Development of Improved Force Fields by Marcon, Valentina, Raos, Guido

“…We present the results of an extensive test of different force field models for crystalline oligothiophenes. The models are mostly based on MM3 for…”
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Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions by Marcon, Valentina, Vehoff, Thorsten, Kirkpatrick, James, Jeong, Cheol, Yoon, Do Y, Kremer, Kurt, Andrienko, Denis

“…Using atomistic molecular dynamic simulations we study the transitions between solid herringbone and liquid crystalline hexagonal mesophases of discotic liquid…”
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Incommensurate Epitaxy of Tetrathiophene on Potassium Hydrogen Phthalate:  Insights from Molecular Simulation by Marcon, Valentina, Raos, Guido, Campione, Marcello, Sassella, Adele

“…The (010) surface of potassium hydrogen phthalate (KAP) has a strong orientational effect on the growth of crystalline tetrathiophene (4T) films from the vapor…”
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Modeling of Molecular Packing and Conformation in Oligofluorenes by Marcon, Valentina, van der Vegt, Nico, Wegner, Gerhard, Raos, Guido

“…We describe the application of molecular modeling to study problems related to the packing and conformation of oligofluorene molecules in the solid state…”
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Structure-charge mobility relation for hexabenzocoronene derivatives by Andrienko, Denis, Kirkpatrick, James, Marcon, Valentina, Nelson, Jenny, Kremer, Kurt

“…Charge mobilities of several derivatives of discotic liquid crystals have been determined by combining three methods into one scheme: (i) quantum chemical…”
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Vortex formation in coalescence of droplets with a reservoir using molecular dynamics simulations by Taherian, Fereshte, Marcon, Valentina, Bonaccurso, Elmar, van der Vegt, Nico F.A.

“…[Display omitted] The flow patterns generated by the coalescence of aqueous ethanol droplets with a water reservoir are investigated using molecular dynamics…”
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Organic−Organic Epitaxy of Incommensurate Systems:  Quaterthiophene on Potassium Hydrogen Phthalate Single Crystals by Campione, Marcello, Sassella, Adele, Moret, Massimo, Papagni, Antonio, Trabattoni, Silvia, Resel, Roland, Lengyel, Ondrej, Marcon, Valentina, Raos, Guido

“…Hot-wall epitaxy and molecular-beam epitaxy have been employed for growing quaterthiophene thin films on the (010) cleavage face of potassium hydrogen…”
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Role of Desorption in the Growth Process of Molecular Organic Thin Films by Campione, Marcello, Sassella, Adele, Moret, Massimo, Marcon, Valentina, Raos, Guido

“…Growth studies of ultrahigh vacuum deposited thin films are often carried out ex situ, assuming the total film mass reached at the end of the deposition is…”
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Tetrathiophene on Graphite: Molecular Dynamics Simulations by Marcon, Valentina, Raos, Guido, Allegra, Giuseppe

“…We describe molecular dynamics simulations of α‐tetrathiophene molecules deposited on a flat graphite substrate, at two different temperatures (300 K and 400…”
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The Local Structure of Ionic Liquids: Cation-Cation NOE Interactions and Internuclear Distances in Neat [BMIM][BF4] and [BDMIM][BF4] by Mele, Andrea, Romanò, Greta, Giannone, Matteo, Ragg, Enzio, Fronza, Giovanni, Raos, Guido, Marcon, Valentina

“…Die polaren Bereiche in beispielhaften ionischen Flüssigkeiten wurden durch Untersuchung intermolekularer NOE‐Wechselwirkungen analysiert. Das lieferte die…”
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Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives by Andrienko, Denis, Marcon, Valentina, Kremer, Kurt

“…Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene…”
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