A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics
Zhang, Hong, Darabi, Kasra, Nia, Narges Yaghoobi, Krishna, Anurag, Ahlawat, Paramvir, Guo, Boyu, Almalki, Masaud Hassan S., Su, Tzu-Sen, Ren, Dan, Bolnykh, Viacheslav, Castriotta, Luigi Angelo, Zendehdel, Mahmoud, Pan, Linfeng, Alonso, Sandy Sanchez, Li, Ruipeng, Zakeeruddin, Shaik M., Hagfeldt, Anders, Rothlisberger, Ursula, Di Carlo, Aldo, Amassian, Aram, Grätzel, Michael
Published in Nature communications (10.01.2022)
Published in Nature communications (10.01.2022)
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Journal Article
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study
Capelli, Riccardo, Lyu, Wenping, Bolnykh, Viacheslav, Meloni, Simone, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Parrinello, Michele, Carloni, Paolo
Published in The journal of physical chemistry letters (06.08.2020)
Published in The journal of physical chemistry letters (06.08.2020)
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Author Correction: A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics
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Published in Nature communications (13.12.2022)
Published in Nature communications (13.12.2022)
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Recent Advances in First-Principles Based Molecular Dynamics
Mouvet, François, Villard, Justin, Bolnykh, Viacheslav, Rothlisberger, Ursula
Published in Accounts of chemical research (01.02.2022)
Published in Accounts of chemical research (01.02.2022)
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3D DFT by block tensor-matrix multiplication via a modified Cannon's algorithm: Implementation and scaling on distributed-memory clusters with fat tree networks
Malapally, Nitin, Bolnykh, Viacheslav, Suarez, Estela, Carloni, Paolo, Lippert, Thomas, Mandelli, Davide
Published in Journal of parallel and distributed computing (01.11.2024)
Published in Journal of parallel and distributed computing (01.11.2024)
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Biomolecular Simulation: A Perspective from High Performance Computing
Bolnykh, Viacheslav, Rothlisberger, Ursula, Carloni, Paolo
Published in Israel journal of chemistry (01.07.2020)
Published in Israel journal of chemistry (01.07.2020)
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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Bolnykh, Viacheslav, Olsen, Jógvan Magnus Haugaard, Meloni, Simone, Bircher, Martin P, Ippoliti, Emiliano, Carloni, Paolo, Rothlisberger, Ursula
Published in Journal of chemical theory and computation (08.10.2019)
Published in Journal of chemical theory and computation (08.10.2019)
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Molecular Basis of CLC Antiporter Inhibition by Fluoride
Chiariello, Maria Gabriella, Bolnykh, Viacheslav, Ippoliti, Emiliano, Meloni, Simone, Olsen, Jógvan Magnus Haugaard, Beck, Thomas, Rothlisberger, Ursula, Fahlke, Christoph, Carloni, Paolo
Published in Journal of the American Chemical Society (22.04.2020)
Published in Journal of the American Chemical Society (22.04.2020)
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Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Kirsch, Till, Olsen, Jógvan Magnus Haugaard, Bolnykh, Viacheslav, Meloni, Simone, Ippoliti, Emiliano, Rothlisberger, Ursula, Cascella, Michele, Gauss, Jürgen
Published in Journal of chemical theory and computation (11.01.2022)
Published in Journal of chemical theory and computation (11.01.2022)
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MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Olsen, Jógvan Magnus Haugaard, Bolnykh, Viacheslav, Meloni, Simone, Ippoliti, Emiliano, Bircher, Martin P, Carloni, Paolo, Rothlisberger, Ursula
Published in Journal of chemical theory and computation (11.06.2019)
Published in Journal of chemical theory and computation (11.06.2019)
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Journal Article
Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study
Capelli, Riccardo, Lyu, Wenping, Bolnykh, Viacheslav, Meloni, Simone, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Parrinello, Michele, Carloni, Paolo
Published in The journal of physical chemistry letters (06.08.2020)
Published in The journal of physical chemistry letters (06.08.2020)
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Journal Article
Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster
Malapally, Nitin, Bolnykh, Viacheslav, Suarez, Estela, Carloni, Paolo, Lippert, Thomas, Mandelli, Davide
Published in arXiv.org (23.03.2023)
Published in arXiv.org (23.03.2023)
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Journal Article
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Kirsch, Till, Jógvan Magnus Haugaard Olsen, Bolnykh, Viacheslav, Meloni, Simone, Ippoliti, Emiliano, Rothlisberger, Ursula, Cascella, Michele, Gauss, Jürgen
Published in arXiv.org (24.08.2021)
Published in arXiv.org (24.08.2021)
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Journal Article
On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study
Capelli, Riccardo, Lyu, Wenping, Bolnykh, Viacheslav, Meloni, Simone, Jógvan Magnus H Olsen, Rothlisberger, Ursula, Parrinello, Michele, Carloni, Paolo
Published in bioRxiv (31.03.2020)
Published in bioRxiv (31.03.2020)
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