Search

Theoretical and Computational Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,076

Downloads

Materials Science

Working Paper

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

Liam Wilbraham, Denisa Smajli, isabelle Heath-Apostolopoulos, Martijn Zwijnenburg

Version 2 posted 04 December 2019

916

Downloads

Theoretical and Computational Chemistry

Working Paper

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Ke Chen, Christian Kunkel, Karsten Reuter, Johannes T. Margraf

Version 1 posted 24 November 2021

272

Downloads

Physical Chemistry

Working Paper

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

Peter A. Banks, Jefferson Maul, Mark T. Mancini, Adam C. Whalley, Alessandro Erba, Michael Ruggiero

Version 1 posted 03 April 2020

750

Downloads

Theoretical and Computational Chemistry

Working Paper

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 01 July 2020

608

Downloads

Materials Science

Working Paper

Elucidating the Doping Mechanism in Fluorene-Dithiophene Based Hole Selective Layer Employing Ultra-Hydrophobic Ionic Liquid Dopant

Navind Harindu Hemasiri, Samrana Kazim, Laura Calio, Sanghyun Paek, Manuel Salado, Gianluca Pozzi, Luis Lezama, Mohammad Khaja Nazeeruddin, Shahzada Ahmad

Version 1 posted 31 January 2020

395

Downloads

Theoretical and Computational Chemistry

Working Paper

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

702

Downloads

Theoretical and Computational Chemistry

Working Paper

Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain

Michael Ruggiero, Sergio Ciuchi, Simone Fratini, Gabriele D'Avino

Version 1 posted 23 April 2019

1,074

Downloads

Materials Science

Working Paper

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

Riccardo Alessandri, Selim Sami, Jonathan Barnoud, Alex H. de Vries, Siewert-Jan Marrink, Remco W.A. Havenith

Version 1 posted 26 May 2020

557

Downloads

Physical Chemistry

Working Paper

Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy

Douglas Garratt, Lukas Misiekis, David Wood, Esben Witting Larsen, Mary Matthews, Oliver Alexander, Peng Ye, Sebastian Jarosch, Clement Ferchaud, Artem Bakulin, Thomas Penfold, Jon Marangos

Version 1 posted 11 October 2021

445

Downloads

Refine Search

24 results in Organic semiconductors in Keywords: Organic semiconductors

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

Elucidating the Doping Mechanism in Fluorene-Dithiophene Based Hole Selective Layer Employing Ultra-Hydrophobic Ionic Liquid Dopant

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy

24 results in Keywords: Organic semiconductors