Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-opening

por Tapavicza, Enrico, Reutershan, Trevor, Thompson, Travis
Publicado 2023

Ab Initio Simulation of the Ultrafast Circular Dichroism Spectrum of Provitamin D Ring-Opening

por Tapavicza, Enrico, Reutershan, Trevor, Thompson, Travis
Publicado 2023

Molecular Dynamics Simulation of Apolipoprotein E3 Lipid Nanodiscs

por Allen, Patrick, Smith, Adam C., Benedicto, Vernon, Abdulhassan, Abbas, Narayanaswami, Vasanthy, Tapavicza, Enrico
Publicado 2023

Azologization and repurposing of a hetero-stilbene-based kinase inhibitor: towards the design of photoswitchable sirtuin inhibitors

por Grathwol, Christoph W, Wössner, Nathalie, Swyter, Sören, Smith, Adam C, Tapavicza, Enrico, Hofstetter, Robert K, Bodtke, Anja, Jung, Manfred, Link, Andreas
Publicado 2019

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

por Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, Yu, Jason M.
Publicado 2020

TURBOMOLE: Today and Tomorrow

por Franzke, Yannick J., Holzer, Christof, Andersen, Josefine H., Begušić, Tomislav, Bruder, Florian, Coriani, Sonia, Della Sala, Fabio, Fabiano, Eduardo, Fedotov, Daniil A., Fürst, Susanne, Gillhuber, Sebastian, Grotjahn, Robin, Kaupp, Martin, Kehry, Max, Krstić, Marjan, Mack, Fabian, Majumdar, Sourav, Nguyen, Brian D., Parker, Shane M., Pauly, Fabian, Pausch, Ansgar, Perlt, Eva, Phun, Gabriel S., Rajabi, Ahmadreza, Rappoport, Dmitrij, Samal, Bibek, Schrader, Tim, Sharma, Manas, Tapavicza, Enrico, Treß, Robert S., Voora, Vamsee, Wodyński, Artur, Yu, Jason M., Zerulla, Benedikt, Furche, Filipp, Hättig, Christof, Sierka, Marek, Tew, David P., Weigend, Florian
Publicado 2023