Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Roethlisberger, Ursula"'
Autor:
Amaro, Rommie, Åqvist, Johan, Bahar, Ivet, Battistini, Federica, Bellaiche, Adam, Beltran, Daniel, Biggin, Philip C., Bonomi, Massimiliano, Bowman, Gregory R., Bryce, Richard, Bussi, Giovanni, Carloni, Paolo, Case, David, Cavalli, Andrea, Chang, Chie-En A., Cheatham III, Thomas E., Cheung, Margaret S., Chipot, Cris, Chong, Lillian T., Choudhary, Preeti, Clementi, Cecilia, Collepardo-Guevara, Rosana, Coveney, Peter, Crawford, T. Daniel, Peraro, Matteo Dal, de Groot, Bert, Delemotte, Lucie, De Vivo, Marco, Essex, Jonathan, Fraternali, Franca, Gao, Jiali, Gelpí, Josep Lluís, Gervasio, Francesco Luigi, Gonzalez-Nilo, Fernando Danilo, Grubmüller, Helmut, Guenza, Marina, Guzman, Horacio V., Harris, Sarah, Head-Gordon, Teresa, Hernandez, Rigoberto, Hospital, Adam, Huang, Niu, Huang, Xuhui, Hummer, Gerhard, Iglesias-Fernández, Javier, Jensen, Jan H., Jha, Shantenu, Jiao, Wanting, Kamerlin, Shina Caroline Lynn, Khalid, Syma, Laughton, Charles, Levitt, Michael, Limongelli, Vittorio, Lindahl, Erik, Lindorff-Larsen, Kersten, Loverde, Sharon, Lundborg, Magnus, Luo, Yun Lina, Luque, Francisco Javier, Lynch, Charlotte I., MacKerell, Alexander, Magistrato, Alessandra, Marrink, Siewert J., Martin, Hugh, McCammon, J. Andrew, Merz, Kenneth, Moliner, Vicent, Mulholland, Adrian, Murad, Sohail, Naganathan, Athi N., Nangia, Shikha, Noe, Frank, Noy, Agnes, Oláh, Julianna, O'Mara, Megan, Ondrechen, Mary Jo, Onuchic, José N., Onufriev, Alexey, Osuna, Silvia, Panchenko, Anna R., Pantano, Sergio, Parrinello, Michele, Perez, Alberto, Perez-Acle, Tomas, Perilla, Juan R., Pettitt, B. Montgomery, Pietropalo, Adriana, Piquemal, Jean-Philip, Poma, Adolfo, Praprotnik, Matej, Ramos, Maria J., Ren, Pengyu, Reuter, Nathalie, Roitberg, Adrian, Rosta, Edina, Rovira, Carme, Roux, Benoit, Röthlisberger, Ursula, Sanbonmatsu, Karissa Y., Schlick, Tamar, Shaytan, Alexey K., Simmerling, Carlos, Smith, Jeremy C., Sugita, Yuji, Świderek, Katarzyna, Taiji, Makoto, Tao, Peng, Tirado-Rives, Julian, Tunón, Inaki, Van Der Kamp, Marc W., Van der Spoel, David, Velankar, Sameer, Voth, Gregory A., Wade, Rebecca, Warshel, Ariel, Welborn, Valerie Vaissier, Wetmore, Stacey, Wong, Chung F., Yang, Lee-Wei, Zacharias, Martin, Orozco, Modesto
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a data
Externí odkaz:
http://arxiv.org/abs/2407.16584
Autor:
Salehi, Seyedeh Maryam, Käser, Silvan, Töpfer, Kai, Diamantis, Polydefkis, Pfister, Rolf, Hamm, Peter, Röthlisberger, Ursula, Meuwly, Markus
Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infrared spectroscopy of $para$-fluorophenol (F-PhOH) and phenol (PhOH) is
Externí odkaz:
http://arxiv.org/abs/2206.10463
Autor:
Wang, Ya-Ru, Senocrate, Alessandro, Mladenović, Marko, Dučinskas, Algirdas, Kim, Gee Yeong, Röthlisberger, Ursula, Milić, Jovana V., Moia, Davide, Grätzel, Michael, Maier, Joachim
Two-dimensional (2D) halide perovskites feature a versatile structure, which not only enables the fine-tuning of their optoelectronic properties but also makes them appealing as model systems to investigate the fundamental properties of hybrid perovs
Externí odkaz:
http://arxiv.org/abs/2107.01260
Autor:
Alharbi, Essa A., Krishna, Anurag, Lempesis, Nikolaos, Dankl, Mathias, Mosquera-Lois, Irea, Hope, Michael A., Baumeler, Thomas P., Kakavelakis, George, Mishra, Aditya, Eickemeyer, Felix T., Ouellette, Olivier, Chawanpunyawat, Thanyarat, Hagfeldt, Anders, Zakeeruddin, Shaik M., Emsley, Lyndon, Pfeifer, Lukas, Roethlisberger, Ursula, Grätzel, Michael
Publikováno v:
In Joule 18 January 2023 7(1):183-200
Autor:
Browning, Nicholas J., Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole, Röthlisberger, Ursula
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples
Externí odkaz:
http://arxiv.org/abs/1611.07435
Akademický článek
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Autor:
Meloni, Simone, Palermo, Giulia, Astani, Negar Ashari, Curchod, Basile F. E., Graetzel, Michael, Roethlisberger, Ursula
We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide perovskites. We found that the two key ingredients are the overlap betwee
Externí odkaz:
http://arxiv.org/abs/1412.3659
Autor:
Li, Lin, Wei, Mingyang, Carnevali, Virginia, Zeng, Haipeng, Zeng, Miaomiao, Liu, Ranran, Lempesis, Nikolaos, Eickemeyer, Felix Thomas, Luo, Long, Agosta, Lorenzo, Dankl, Mathias, Zakeeruddin, Shaik M., Roethlisberger, Ursula, Grätzel, Michael, Rong, Yaoguang, Li, Xiong
Publikováno v:
Advanced Materials; 3/28/2024, Vol. 36 Issue 13, p1-9, 9p
Autor:
Bahmanpour, Ali M., Héroguel, Florent, Kılıç, Murat, Baranowski, Christophe J., Schouwink, Pascal, Röthlisberger, Ursula, Luterbacher, Jeremy S., Kröcher, Oliver *
Publikováno v:
In Applied Catalysis B: Environment and Energy 5 June 2020 266
Autor:
Roethlisberger Ursula, Pablo Baudin
A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born{Oppenheimer molecular dynamics presented in [J
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30912496321726def247fcf56f85facf
https://doi.org/10.33774/chemrxiv-2021-xk8z4
https://doi.org/10.33774/chemrxiv-2021-xk8z4