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Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces
Sauceda, Huziel E., Chmiela, Stefan, Poltavsky, Igor, Müller, Klaus-Robert, Tkatchenko, Alexandre
Published in The Journal of chemical physics (21.03.2019)
Published in The Journal of chemical physics (21.03.2019)
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Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime
Imperatore, Mario V., Asbury, John B., Giebink, Noel C.
Published in The Journal of chemical physics (21.05.2021)
Published in The Journal of chemical physics (21.05.2021)
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Nonlinear discovery of slow molecular modes using state-free reversible VAMPnets
Chen, Wei, Sidky, Hythem, Ferguson, Andrew L.
Published in The Journal of chemical physics (07.06.2019)
Published in The Journal of chemical physics (07.06.2019)
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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Ratcliff, Laura E., Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D’Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Published in The Journal of chemical physics (21.05.2020)
Published in The Journal of chemical physics (21.05.2020)
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Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
Bauman, Nicholas P., Bylaska, Eric J., Krishnamoorthy, Sriram, Low, Guang Hao, Wiebe, Nathan, Granade, Christopher E., Roetteler, Martin, Troyer, Matthias, Kowalski, Karol
Published in The Journal of chemical physics (07.07.2019)
Published in The Journal of chemical physics (07.07.2019)
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Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states
Gur, Mert, Taka, Elhan, Yilmaz, Sema Zeynep, Kilinc, Ceren, Aktas, Umut, Golcuk, Mert
Published in The Journal of chemical physics (21.08.2020)
Published in The Journal of chemical physics (21.08.2020)
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