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Results: 3

Sergei F. Vyboishchikov
Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents
J Comput Chem, 2025, 46, e70104
DOI: 10.1002/jcc.70104
OpenAccess: –
Keywords: Machine learning, Method development

Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomás Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen
The Amsterdam Modeling Suite
J. Chem. Phys., 2025, 162, 162501
DOI: 10.1063/5.0258496
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Method development, Spectroscopy

Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis
Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects
J. Chem. Theory Comput., 2025, 21, 3587-3599
DOI: 10.1021/acs.jctc.4c01545
OpenAccess: Link
Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

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