Publications by authors named "Clemens Rauer"

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Predicting pesticide vapour pressures: the power of functional groups.
Mark Heezen, Manuel Alcamí, Clemens Rauer, Freija De Vleeschouwer

Phys Chem Chem Phys· October 2025

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CATH 2024: CATH-AlphaFlow Doubles the Number of Structures in CATH and Reveals Nearly 200 New Folds.
Vaishali P Waman, Nicola Bordin, Rachel Alcraft, Robert Vickerstaff, Clemens Rauer

J Mol Biol· September 2024

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Clustering protein functional families at large scale with hierarchical approaches.
Nicola Bordin, Harry Scholes, Clemens Rauer, Joel Roca-Martínez, Ian Sillitoe

Protein Sci· September 2024

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Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family.
Antonio Pulgar, Mónica Valentín, Clemens Rauer, Paula Pla, José-Luis Alonso-Prados

J Phys Chem A· July 2024

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Novel machine learning approaches revolutionize protein knowledge.
Nicola Bordin, Christian Dallago, Michael Heinzinger, Stephanie Kim, Maria Littmann, Clemens Rauer

Trends Biochem Sci· April 2023

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AlphaFold2 reveals commonalities and novelties in protein structure space for 21 model organisms.
Nicola Bordin, Ian Sillitoe, Vamsi Nallapareddy, Clemens Rauer, Su Datt Lam

Commun Biol· February 2023

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Computational approaches to predict protein functional families and functional sites.
Clemens Rauer, Neeladri Sen, Vaishali P Waman, Mahnaz Abbasian, Christine A Orengo

Curr Opin Struct Biol· October 2021

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CATH: increased structural coverage of functional space.
Ian Sillitoe, Nicola Bordin, Natalie Dawson, Vaishali P Waman, Paul Ashford, Clemens Rauer

Nucleic Acids Res· January 2021

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Hydration free energies from kernel-based machine learning: Compound-database bias.
Clemens Rauer, Tristan Bereau

J Chem Phys· July 2020

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Stepwise photosensitized thymine dimerization mediated by an exciton intermediate.
Clemens Rauer, Juan J Nogueira, Philipp Marquetand, Leticia González

Monatsh Chem· December 2017

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Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics.
Clemens Rauer, Juan J Nogueira, Philipp Marquetand, Leticia González

J Am Chem Soc· December 2016

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Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.
Basile F E Curchod, Clemens Rauer, Philipp Marquetand, Leticia González, Todd J Martínez

J Chem Phys· March 2016

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Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives.
Carlos E Crespo-Hernández, Lara Martínez-Fernández, Clemens Rauer, Christian Reichardt, Sebastian Mai

J Am Chem Soc· April 2015

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Simulation of high-density water: its glass transition for various water models.
Martin Jehser, Markus Seidl, Clemens Rauer, Thomas Loerting, Gerhard Zifferer

J Chem Phys· April 2014

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