Publications ( 211 )

Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations

Thomas Niehaus

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 140, p34 (2021)

Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description

Laurent Joly, Robert Meissner, Marcella Iannuzzi, Gabriele Tocci

ACS Nano, vol. 15, p15249-15258 (2021)

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

Daniel C. A. Valente, Mariana T Do Casal, Mario Barbatti, Thomas Niehaus, Adelia J A Aquino, Hans Lischka, Thiago M Cardozo

The Journal of Chemical Physics, vol. 154, p044306 (2021)

Microelasticity model of random alloys, Part II: Displacement and stress correlations

Pierre-Antoine Geslin, Ali Rida, David Rodney

Journal of the Mechanics and Physics of Solids, vol. 153, p104480 (2021)

How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture

Marcio T Do N. Varella, Ljiljana Stojanović, van Quan Vuong, Stephan Irle, Thomas Niehaus, Mario Barbatti

Journal of Physical Chemistry C, vol. 125, p5458–5474 (2021)

P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States

Thomas Hofbeck, Thomas Niehaus, Michel Fleck, Uwe Monkowius, Hartmut Yersin

Molecules, vol. 26, p3415 (2021)

Microelasticity model of random alloys. Part I: mean square displacements and stresses

Pierre-Antoine Geslin, David Rodney

Journal of the Mechanics and Physics of Solids, vol. 153, p104479 (2021)

Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence

Bo Zhi, Xiaoxiao Yao, Meng Wu, Arielle Mensch, Yi Cui, Jiahua Deng, Juan Duchimaza-Heredia, Kasidet Jing Trerayapiwat, Thomas Niehaus, Yoshio Nishimoto, Benjamin Frank, Yongqian Zhang, Riley Lewis, Elaine Kappel, Robert Hamers, Howard Fairbrother, Galya Orr, Catherine Murphy, Qiang Cui, Christy Haynes

Chemical Science, vol. 12, p2441-2455 (2021)

Multiscale modelling for fusion and fission materials: The M4F project

L. Malerba, M.J. Caturla, E. Gaganidze, C. Kaden, M.J. Konstantinović, P. Olsson, C. Robertson, D. Rodney, A.M. Ruiz-Moreno, M. Serrano, J. Aktaa, N. Anento, S. Austin, A. Bakaev, J.P. Balbuena, F. Bergner, F. Boioli, M. Boleininger, G. Bonny, N. Castin, J.B.J. Chapman, P. Chekhonin, M. Clozel, B. Devincre, L M Dupuy, G. Diego, S.L. Dudarev, Chu-Chun Fu, R. Gatti, L. Gélébart, B. Gómez-Ferrer, D. Gonçalves, C. Guerrero, P.M. Gueye, P. Hähner, S.P. Hannula, Q. Hayat, M. Hernández-Mayoral, J. Jagielski, N. Jennett, F. Jiménez, G. Kapoor, A. Kraych, T. Khvan, L. Kurpaska, A. Kuronen, N. Kvashin, O. Libera, P.-W. Ma, T. Manninen, M.-C. Marinica, S. Merino, E. Meslin, Frédéric Mompiou, F. Mota, H. Namburi, C.J. Ortiz, Cristelle Pareige, M. Prester, R.R. Rajakrishnan, M. Sauzay, A. Serra, I. Simonovski, F. Soisson, P. Spätig, Döme Tanguy, D. Terentyev, M. Trebala, M. Trochet, A. Ulbricht, M. Vallet, K. Vogel, T. Yalcinkaya, J. Wang

Nuclear Materials and Energy, vol. 29, p101051 (2021)

Terahertz pulse generation by multi-color laser fields with linear versus circular polarization

Alexandre Stathopulos, Stefan Skupin, Luc Bergé

Optics Letters, vol. 46, p5906 (2021)

Electrokinetic sweeping of colloids at a reactive magnesium oxide interface.

Li Fu, Christophe Ybert, Oriane Bonhomme, Laurent Joly, Anne-Laure Biance

Soft Matter, vol. 17, p8705-8711 (2021)

Social groups in pedestrian crowds: Review of their influence on the dynamics and their modelling

Alexandre Nicolas, Fadratul Hafinaz

Transportmetrica A: Transport Science (2021)

Shaping convex edges in borosilicate glass by single pass perforation with an Airy beam

David Sohr, Jens Ulrich Thomas, Stefan Skupin

Optics Letters, vol. 46, p2529-2532 (2021)

On the broad tails in breaking time distributions of vibrated clogging arches

Angel Garcimartín, Bruno Guerrero, Alexandre Nicolas, Rodrigo Barbosa da Silva, Iker Zuriguel

EPJ Web of Conferences, vol. 249, p03009 (2021)

Shear dynamics of confined membranes

Thomas Le Goff, Tung To, Olivier Pierre-Louis

Soft Matter (2021)

Enthalpy-entropy compensation of atomic diffusion originates from softening of low frequency phonons

Simon Gelin, Alexandre Champagne-Ruel, Normand Mousseau

Nature Communications, vol. 11, p3977 (2020)

Time-resolved shear transformations in the transient plastic regime of sheared amorphous silicon

Tristan Albaret, Francesca Boioli, David Rodney

Physical Review E, vol. 102, p053003 (2020)

Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method

Seung Mi Lee, Thomas Niehaus

Journal of Nanoscience and Nanotechnology, vol. 20, p7206-7209 (2020)

Terahertz pulse generation by two-color laser fields with circular polarization

C. Tailliez, A. Stathopulos, Stefan Skupin, D. Buožius, I. Babushkin, V. Vaičaitis, L. Bergé

New Journal of Physics, vol. 22, p103038 (2020)