PLUMED Tutorials: a collaborative, community-driven learning ecosystem

Autor: Tribello, Gareth A., Bonomi, Massimiliano, Bussi, Giovanni, Camilloni, Carlo, Armstrong, Blake I., Arsiccio, Andrea, Aureli, Simone, Ballabio, Federico, Bernetti, Mattia, Bonati, Luigi, Brookes, Samuel G. H., Brotzakis, Z. Faidon, Capelli, Riccardo, Ceriotti, Michele, Chan, Kam-Tung, Cossio, Pilar, Dasetty, Siva, Donadio, Davide, Ensing, Bernd, Ferguson, Andrew L., Fraux, Guillaume, Gale, Julian D., Gervasio, Francesco Luigi, Giorgino, Toni, Herringer, Nicholas S. M., Hocky, Glen M., Hoff, Samuel E., Invernizzi, Michele, Languin-Cattöen, Olivier, Leone, Vanessa, Limongelli, Vittorio, Lopez-Acevedo, Olga, Marinelli, Fabrizio, Martinez, Pedro Febrer, Masetti, Matteo, Mehdi, Shams, Michaelides, Angelos, Murtada, Mhd Hussein, Parrinello, Michele, Piaggi, Pablo M., Pietropaolo, Adriana, Pietrucci, Fabio, Pipolo, Silvio, Pritchard, Claire, Raiteri, Paolo, Raniolo, Stefano, Rapetti, Daniele, Rizzi, Valerio, Rydzewski, Jakub, Salvalaglio, Matteo, Schran, Christoph, Seal, Aniruddha, Zadeh, Armin Shayesteh, Silva, Tomás F. D., Spiwok, Vojtěch, Stirnemann, Guillaume, Sucerquia, Daniel, Tiwary, Pratyush, Valsson, Omar, Vendruscolo, Michele, Voth, Gregory A., White, Andrew D., Wu, Jiangbo

In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users presents sev

Externí odkaz: http://arxiv.org/abs/2412.03595

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Breaking Strong Alkynyl-Phenyl Bonds: Poly( para -phenylene ethynylene)s under Mechanical Stress.

Autor: Elter M; Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany., Brosz M; Heidelberg Institute for Theoretical Studies, Schloß-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany., Sucerquia D; Heidelberg Institute for Theoretical Studies, Schloß-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany., Kuzhelev A; Institute of Physical and Theoretical Chemistry, Goethe Universität Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt am Main, Germany., Kiesewetter DC; Heidelberg Institute for Theoretical Studies, Schloß-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany., Kurth M; Heidelberg Institute for Theoretical Studies, Schloß-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.; Institute for Molecular Systems Engineering and Advanced Materials (IMSEAM) and Interdisciplinary Center for Scientific Computing (IWR), Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 225, 69120 Heidelberg, Germany., Dreuw A; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Prisner TF; Institute of Physical and Theoretical Chemistry, Goethe Universität Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt am Main, Germany., Freudenberg J; Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany., Bunz UHF; Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany., Gräter F; Heidelberg Institute for Theoretical Studies, Schloß-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.; Institute for Molecular Systems Engineering and Advanced Materials (IMSEAM) and Interdisciplinary Center for Scientific Computing (IWR), Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 225, 69120 Heidelberg, Germany.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Oct 09; Vol. 146 (40), pp. 27594-27599. Date of Electronic Publication: 2024 Sep 27.