Publications by authors named "Patrick Rinke"

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Data-Driven Materials Science: Status, Challenges, and Perspectives.
Lauri Himanen, Amber Geurts, Adam Stuart Foster, Patrick Rinke

Adv Sci (Weinh)· November 2019

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TheMeCat: Dataset of Thermocatalytic Conversion of CO to Methanol.
Árpád I Toldy, Prajwal Pisal, Ondřej Krejčí, Patrick Rinke, Annukka Santasalo-Aarnio

Sci Data· January 2026

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Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction.
Nitik Bhatia, Patrick Rinke, Ondřej Krejčí

NPJ Comput Mater· October 2025

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Traffic-Emitted Amines Promote New Particle Formation at Roadsides.
James Brean, Federica Bortolussi, Alex Rowell, David C S Beddows, Kay Weinhold, Patrick Rinke

ACS EST Air· August 2025

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Predicting intersystem crossing rate constants of alkoxy-radical pairs with structure-based descriptors and machine learning.
Rashid R Valiev, Rinat T Nasibullin, Hilda Sandström, Patrick Rinke, Kai Puolamäki

Phys Chem Chem Phys· July 2025

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SP-LCC - a dataset on the structure and properties of lignin-carbohydrate complexes from hardwood.
Marie Alopaeus, Matthias Stosiek, Daryna Diment, Joakim Löfgren, MiJung Cho, Patrick Rinke

Sci Data· June 2025

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Correction to "Assessing the Approach: Beyond with Hedin's Full Second-Order Self-Energy Contribution".
Yanyong Wang, Patrick Rinke, Xinguo Ren

J Chem Theory Comput· May 2025

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Enhancing Lignin-Carbohydrate Complexes Production and Properties With Machine Learning.
Daryna Diment, Joakim Löfgren, Marie Alopaeus, Matthias Stosiek, MiJung Cho, Patrick Rinke

ChemSusChem· April 2025

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Active learning of molecular data for task-specific objectives.
Kunal Ghosh, Milica Todorović, Aki Vehtari, Patrick Rinke

J Chem Phys· January 2025

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Machine-learning accelerated structure search for ligand-protected clusters.
Lincan Fang, Jarno Laakso, Patrick Rinke, Xi Chen

J Chem Phys· March 2024

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Data-Driven Compound Identification in Atmospheric Mass Spectrometry.
Hilda Sandström, Matti Rissanen, Juho Rousu, Patrick Rinke

Adv Sci (Weinh)· February 2024

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Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework.
Francisco A Delesma, Moritz Leucke, Dorothea Golze, Patrick Rinke

J Chem Phys· January 2024

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Correction to "Screening Mixed-Metal SnM(III)ChX Chalcohalides for Photovoltaic Applications".
Pascal Henkel, Jingrui Li, G Krishnamurthy Grandhi, Paola Vivo, Patrick Rinke

Chem Mater· November 2023

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Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules.
Vitus Besel, Milica Todorović, Theo Kurtén, Patrick Rinke, Hanna Vehkamäki

Sci Data· July 2023

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Updates to the DScribe library: New descriptors and derivatives.
Jarno Laakso, Lauri Himanen, Henrietta Homm, Eiaki V Morooka, Marc O J Jäger, Patrick Rinke

J Chem Phys· June 2023

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Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization.
Lincan Fang, Xiaomi Guo, Milica Todorović, Patrick Rinke, Xi Chen

J Chem Inf Model· February 2023

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Benchmark of Methods for Core-Level Binding Energies.
Jiachen Li, Ye Jin, Patrick Rinke, Weitao Yang, Dorothea Golze

J Chem Theory Comput· December 2022

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Molecular Conformer Search with Low-Energy Latent Space.
Xiaomi Guo, Lincan Fang, Yong Xu, Wenhui Duan, Patrick Rinke

J Chem Theory Comput· July 2022

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Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and .
Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León, Anja Aarva, Jarkko Etula, Patrick Rinke

Chem Mater· July 2022

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All-Electron BSE@ Method for -Edge Core Electron Excitation Energies.
Yi Yao, Dorothea Golze, Patrick Rinke, Volker Blum, Yosuke Kanai

J Chem Theory Comput· March 2022

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Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study.
Azimatu Fangnon, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke

ACS Appl Mater Interfaces· March 2022

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Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models.
Soo-Ah Jin, Tero Kämäräinen, Patrick Rinke, Orlando J Rojas, Milica Todorović

MRS Bull· February 2022

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Editorial: Many-Body Green's Functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems.
Marc Dvorak, Björn Baumeier, Dorothea Golze, Linn Leppert, Patrick Rinke

Front Chem· February 2022

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Assessing the Γ Approach: Beyond with Hedin's Full Second-Order Self-Energy Contribution.
Yanyong Wang, Patrick Rinke, Xinguo Ren

J Chem Theory Comput· August 2021

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Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene.
Avijit Kumar, Kaustuv Banerjee, Mikko M Ervasti, Shawulienu Kezilebieke, Marc Dvorak, Patrick Rinke

ACS Nano· June 2021

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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters.
Esko Makkonen, Tuomas P Rossi, Ask Hjorth Larsen, Olga Lopez-Acevedo, Patrick Rinke

J Chem Phys· March 2021

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