المؤلفون: Gregor N. Simm, Jonny Proppe, Markus Reiher

المصدر: CHIMIA, Vol 71, Iss 4 (2017)

مصطلحات موضوعية: Error propagation, Model inadequacy, Quantum chemistry, Uncertainty quantification, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.chimia.ch/chimia/article/view/1585; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424

URL الوصول: https://doaj.org/article/d8a8850210014014bd888578e6e6179a

المؤلفون: Matthias Tinzl, Johannes V. Diedrich, Peer R. E. Mittl, Martin Clémancey, Markus Reiher, Jonny Proppe, Jean-Marc Latour, Donald Hilvert

مصطلحات موضوعية: Biophysics, Biochemistry, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, quantum mechanical calculations, proposed nitrene intermediate, productive nitrene transfer, potentially practical route, nitrene precursors limits, gain mechanistic insights, efficient nitrene transferases, chemoenzymatic cascade provided, reaction proceeds via, key reaction intermediates, reduction reaction, substituted pyrroles, stereoselective formation, ray crystallography, rapidly reduced, limiting protonation, heme proteins, heme protein, findings contribute, final step, ferrous amide, corresponding amine, catalytic cycle, broad potential

Relation: https://figshare.com/articles/journal_contribution/Myoglobin-Catalyzed_Azide_Reduction_Proceeds_via_an_Anionic_Metal_Amide_Intermediate/24970095

الاتاحة: https://doi.org/10.1021/jacs.3c09279.s001
https://figshare.com/articles/journal_contribution/Myoglobin-Catalyzed_Azide_Reduction_Proceeds_via_an_Anionic_Metal_Amide_Intermediate/24970095

المؤلفون: Jon Uranga (1458679), Lukas Hasecke (10304677), Jonny Proppe (1467955), Jan Fingerhut (9653454), Ricardo A. Mata (1280130)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Immunology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, mechanics dynamics information, chemical step, aspect, results show, inhibition mechanism, infection cycles, term, cancer cells, caspase-like, Theoretical Studies, modeling, macromolecule, presence, cluster quantum, replica exchange, equilibria, quantum mechanics, role protons, catalysi, nonbonded potentials, site, boronic acid-containing warheads, example substrates, inhibitor

Relation: https://figshare.com/articles/journal_contribution/Theoretical_Studies_of_the_Acid_Base_Equilibria_in_a_Model_Active_Site_of_the_Human_20S_Proteasome/14216782

الاتاحة: https://doi.org/10.1021/acs.jcim.0c01459.s001

المؤلفون: Maike Vahl, Jonny Proppe

المصدر: Physical Chemistry Chemical Physics. 25:2717-2728

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cac8feb5ffa817a9083bbff7e903fea
https://doi.org/10.1039/d2cp03937k

المؤلفون: Jonny Proppe (10145435), Johannes Kircher (10188425)

مصطلحات موضوعية: Physical Organic Chemistry, Theory - Computational, chemical kinetics, electrophilicity, nucleophilicity, reactivity scales, uncertainty quantification

Relation: https://figshare.com/articles/preprint/Transforming_Predictions_into_Testable_Hypotheses_The_Case_of_Polar_Organic_Reactivity/14102372

الاتاحة: https://doi.org/10.26434/chemrxiv.14102372.v1

المؤلفون: Florian Häse, Alán Aspuru-Guzik, Jonny Proppe, Pascal Friederich

المصدر: Nature Materials. 20:750-761

مصطلحات موضوعية: Bridging (networking), Process (engineering), Active learning (machine learning), Mechanical Engineering, Computation, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Field (computer science), 0104 chemical sciences, Molecular dynamics, Data acquisition, Mechanics of Materials, Systems engineering, General Materials Science, 0210 nano-technology, Simulation methods

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6e5ab5bf6c1b602e60d82dd30e5f7189
https://doi.org/10.1038/s41563-020-0777-6

المؤلفون: Michael Deffner, Marc Philipp Weise, Haitao Zhang, Maike Mücke, Jonny Proppe, Ignacio Franco, Carmen Herrmann

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::256a7b424cd738d0c896a2072c045c69
https://doi.org/10.26434/chemrxiv-2022-95ssc-v2

المؤلفون: Johannes Kircher, Jonny Proppe

المصدر: ChemPhysChem. 23

مصطلحات موضوعية: Propagation of uncertainty, Reference data (financial markets), Uncertainty, Atomic and Molecular Physics, and Optics, Kinetics, Error bar, Humans, Polar, Probability distribution, Reactivity (chemistry), Statistical physics, Empirical relationship, Uncertainty quantification, Physical and Theoretical Chemistry, Mathematics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7aef864f570b72bd7a05f7477c2f17d8
https://doi.org/10.1002/cphc.202200195

المؤلفون: Jonny Proppe, Johannes Kircher

المصدر: ChemPhysChem. 23

مصطلحات موضوعية: Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d4db00440593790cdf96770720d760ff
https://doi.org/10.1002/cphc.202200197

المؤلفون: Maurice Dörr, Maximilian M. Hielscher, Jonny Proppe, Siegfried R Waldvogel

مصطلحات موضوعية: 540 Chemistry and allied sciences, 010405 organic chemistry, Computer science, 02 engineering and technology, 021001 nanoscience & nanotechnology, 010402 general chemistry, Electrosynthesis, 01 natural sciences, Catalysis, 0104 chemical sciences, Cheminformatics, 540 Chemie, Electrochemistry, Biochemical engineering, Value added, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27fa3b60aacfd7b24dd071648b4bfd88

المؤلفون: Jonny Proppe, Lukas Hasecke, Ricardo A. Mata, Jon Uranga, Jan Fingerhut

مصطلحات موضوعية: Cytoplasm, Proteasome Endopeptidase Complex, General Chemical Engineering, Library and Information Sciences, 01 natural sciences, Molecular mechanics, QM/MM, Molecular dynamics, Catalytic Domain, 0103 physical sciences, Humans, Threonine, Quantum, 010304 chemical physics, biology, Chemistry, Ubiquitin, Active site, Bayes Theorem, General Chemistry, 3. Good health, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Proteasome, biology.protein, Biophysics, Macromolecule

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d995401d821de42722859dbee778566
https://doi.org/10.26434/chemrxiv.13388753

المؤلفون: Carmen Herrmann, Natnael Mogos, Jonny Proppe, Marc Philipp Bahlke

المصدر: The journal of physical chemistry. A. 124(42)

مصطلحات موضوعية: Coupling, 010304 chemical physics, Molecular magnets, Condensed matter physics, Chemistry, Electronic structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Metal, Kriging, visual_art, 0103 physical sciences, visual_art.visual_art_medium, Mathematics::Metric Geometry, Condensed Matter::Strongly Correlated Electrons, Physical and Theoretical Chemistry, Spin (physics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f7412cff2ee1d067eee7d3082d8b236
https://pubmed.ncbi.nlm.nih.gov/32961058

المؤلفون: Charlotte Gallenkamp, Ulrike I. Kramm, Vera Krewald, Jonny Proppe

المصدر: International Journal of Quantum Chemistry. 121

مصطلحات موضوعية: Materials science, Calibration (statistics), Analytical chemistry, Bootstrapping (linguistics), 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Catalysis, Mössbauer spectroscopy, Oxygen reduction reaction, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::cc821e3d26c84d20fe1de115e3e4005a
https://doi.org/10.1002/qua.26394

المؤلفون: Jonny Proppe, Marc Philipp Bahlke, Natnael Mogos, Carmen Herrmann

مصطلحات موضوعية: Coupling, Dipole, symbols.namesake, Simple (abstract algebra), Polarizability, Kernel (statistics), Extrapolation, symbols, Statistical physics, Gaussian process, Spin-½

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8e444aab727601aa7633dea8f183f78b
https://doi.org/10.26434/chemrxiv.12589541.v1

المؤلفون: Takahiro Hayashi, Matthias Tinzl, Takahiro Mori, Ute Krengel, Jonny Proppe, Janne Soetbeer, Daniel Klose, Gunnar Jeschke, Markus Reiher, Donald Hilvert

المصدر: Nature Catalysis. 1:578-584

مصطلحات موضوعية: 010405 organic chemistry, Process Chemistry and Technology, Bioengineering, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::61388de6f740edd7ef319bcb7ebac39d
https://doi.org/10.1038/s41929-018-0105-6

المؤلفون: Pascal, Friederich, Florian, Häse, Jonny, Proppe, Alán, Aspuru-Guzik

المصدر: Nature materials. 20(6)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::751086eabd620b470b2dbdbd6e5955e4
https://pubmed.ncbi.nlm.nih.gov/34045696

المؤلفون: Jonny Proppe, Maximilian M. Hielscher, Maurice Dörr, Siegfried R. Waldvogel

المصدر: ChemElectroChem. 8:2616-2616

مصطلحات موضوعية: Computer science, business.industry, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Electrosynthesis, 01 natural sciences, Catalysis, 0104 chemical sciences, Front cover, Electrochemistry, Value added, 0210 nano-technology, Process engineering, business

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::08725f4c46a048a2c2412e1e670af1ca
https://doi.org/10.1002/celc.202100727

المؤلفون: Markus Reiher, Jonny Proppe, Stefan Gugler

مصطلحات موضوعية: Reference data (financial markets), FOS: Physical sciences, 01 natural sciences, Set (abstract data type), Matrix (mathematics), symbols.namesake, Physics - Chemical Physics, 0103 physical sciences, Statistical dispersion, Physical and Theoretical Chemistry, Gaussian process, Eigenvalues and eigenvectors, Mathematics, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, 010304 chemical physics, Materials Science (cond-mat.mtrl-sci), Probability and statistics, Computational Physics (physics.comp-ph), Computer Science Applications, Data set, Physics - Data Analysis, Statistics and Probability, symbols, Physics - Computational Physics, Algorithm, Data Analysis, Statistics and Probability (physics.data-an)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76afea58dee684d67934bba8402ae81e

المؤلفون: Markus Reiher, Jonny Proppe

المصدر: Journal of Chemical Theory and Computation, 15 (1)

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), 010304 chemical physics, Computer science, Molecular Networks (q-bio.MN), FOS: Physical sciences, Probability and statistics, Electronic structure, Complex network, 01 natural sciences, Chemical reaction, Computer Science Applications, Reaction rate constant, FOS: Biological sciences, Physics - Chemical Physics, Physics - Data Analysis, Statistics and Probability, 0103 physical sciences, Elementary reaction, Graph (abstract data type), Quantitative Biology - Molecular Networks, Sensitivity (control systems), Physical and Theoretical Chemistry, Biological system, Data Analysis, Statistics and Probability (physics.data-an)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e234d811c952ac317efebf0c2b54265b
https://pubmed.ncbi.nlm.nih.gov/30507200

المؤلفون: Maike Bergeler, Gregor N. Simm, Markus Reiher, Jonny Proppe

المصدر: Journal of chemical theory and computation

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Reaction mechanism, 010304 chemical physics, Heuristic, Process (engineering), Chemistry, FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, 01 natural sciences, Chemical reaction, 0104 chemical sciences, Computer Science Applications, Catalytic cycle, Physics - Chemical Physics, 0103 physical sciences, Elementary reaction, Graph (abstract data type), Physical and Theoretical Chemistry, Biological system, Heuristics, Physics - Computational Physics, Simulation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65361d2a77e46b0e1e11508d66e49a32
https://doi.org/10.1021/acs.jctc.5b00866