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Physical Chemistry Chemical Physics : PCCP|February 21, 2015
Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFTFranziska Schubert, Mariana Rossi, Carsten Baldauf, et al.The Journal of Chemical Physics|October 15, 2025
Accurate noncovalent interactions in atomistic systems via quantum Drude oscillatorsAlmaz Khabibrakhmanov, Dmitry V Fedorov, Alberto Ambrosetti, et al.MRS Bulletin|February 28, 2022
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligenceLucas Foppa, Luca M Ghiringhelli, Frank Girgsdies, et al.Journal of Cancer Research and Clinical Oncology|September 9, 2025
DigiNet: Optimizing personalized care for patients with stage IV non-small cell lung cancer (NSCLC) through a digitally connected provider network-analysis plan of a prospective multicenter cohort trialAnika Kästner, Anna Kron, Leonie Eilers, et al.International Journal of Cancer|November 15, 2018
A plasma metabolite panel as biomarkers for early primary breast cancer detectionBaowen Yuan, Simon Schafferer, Qiuqiong Tang, et al.Future Oncology (London, England)|July 21, 2021
Real-world efficacy of docetaxel plus nintedanib after chemo-immunotherapy failure in advanced pulmonary adenocarcinomaMartin Metzenmacher, Filippo Rizzo, Kato Kambartel, et al.Journal of the American Chemical Society|February 6, 2023
Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective OxidationLucas Foppa, Frederik Rüther, Michael Geske, et al.Science (New York, N.Y.)|December 11, 2025
In Science JournalsJesse Smith, Jelena Stajic, L Bryan Ray, et al.Journal of Chemical Theory and Computation|June 20, 2020
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological SystemsParaskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani, et al.Nature|April 28, 2022
FAIR data enabling new horizons for materials researchMatthias Scheffler, Martin Aeschlimann, Martin Albrecht, et al.Pageof 37