المؤلفون: Matthew D. Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf

المصدر: CHIMIA, Vol 77, Iss 3 (2023)

مصطلحات موضوعية: Computational chemistry, Enantioselectivity, Homogeneous catalysis, Transition metals, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://chimia.ch/chimia/article/view/6270; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424

URL الوصول: https://doaj.org/article/844ee600eed54858b3f5b904749b4b5c

المؤلفون: Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf

المصدر: CHIMIA, Vol 77, Iss 1/2 (2023)

مصطلحات موضوعية: Catalysis, Discovery, Homogeneous, Machine learning, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.chimia.ch/chimia/article/view/6223; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424

URL الوصول: https://doaj.org/article/dc7d9bf2d5dd4e089cea03111b6963a1

المؤلفون: Puck van Gerwen, Matthew D Wodrich, Ruben Laplaza, Clemence Corminboeuf

المصدر: Machine Learning: Science and Technology, Vol 4, Iss 4, p 048002 (2023)

مصطلحات موضوعية: machine learning, quantum chemistry, chemical reactions, Computer engineering. Computer hardware, TK7885-7895, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2632-2153

URL الوصول: https://doaj.org/article/51ddeb5dbe264b08beef8cbc82bf32b0

المؤلفون: Fang Song, Michael M. Busch, Benedikt Lassalle-Kaiser, Chia-Shuo Hsu, Elitsa Petkucheva, Michaël Bensimon, Hao Ming Chen, Clemence Corminboeuf, Xile Hu

المصدر: ACS Central Science, Vol 5, Iss 3, Pp 558-568 (2019)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2374-7951

URL الوصول: https://doaj.org/article/e01895dea10046b69b7c3fd14383643e

المؤلفون: Andrea Grisafi, Alberto Fabrizio, Benjamin Meyer, David M. Wilkins, Clemence Corminboeuf, Michele Ceriotti

المصدر: ACS Central Science, Vol 5, Iss 1, Pp 57-64 (2018)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2374-7951

URL الوصول: https://doaj.org/article/d28a9cfb45a94c22a91596fd4570b331

المؤلفون: Alberto Fabrizio, Benjamin Meyer, Raimon Fabregat, Clemence Corminboeuf

المصدر: CHIMIA, Vol 73, Iss 12 (2019)

مصطلحات موضوعية: Catalysis, Free-energy landscapes, Machine learning, Quantum chemistry, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.chimia.ch/chimia/article/view/1347; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424

URL الوصول: https://doaj.org/article/8d73855f1d944b3c9bb91aeb3175d957

المؤلفون: Ksenia R. Briling, Yannick Calvino Alonso, Alberto Fabrizio, Clemence Corminboeuf

مصطلحات موضوعية: Genetics, Biotechnology, Evolutionary Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, prototypical organic molecules, e ., eigenvalues, difficult prediction tasks, rely upon one, electron density matrices, approximated hamiltonian matrices, h , data sets featuring, b ): encoding, data sets, lightweight one, guess hamiltonian, wide variation, transferable representations, traditional structure, takes advantage, symmetry requirements, shell species, preceding state, outperform state, orbital energies, nuclear charges, naturally contains

Relation: https://figshare.com/articles/journal_contribution/SPA_sup_H_sup_M_a_b_Encoding_the_Density_Information_from_Guess_Hamiltonian_in_Quantum_Machine_Learning_Representations/25006654

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01040.s001
https://figshare.com/articles/journal_contribution/SPA_sup_H_sup_M_a_b_Encoding_the_Density_Information_from_Guess_Hamiltonian_in_Quantum_Machine_Learning_Representations/25006654

المؤلفون: Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, g ., peptides, free energy surfaces, defined building blocks, cost semiempirical baseline, computationally feasible route, based potentials structurally, based potentials capable, 457 nonequilibrium geometries, several known catalysts, predict catalytic behavior, conformationally diverse databases, organic compound composed, exemplary photoswitchable organocatalysts, photoswitchable catalysts, molecules composed, conformational behavior, organic fragments, organic compounds, thereby opening, results demonstrate, photoswitchable organocatalysts, like compounds

Relation: https://figshare.com/articles/journal_contribution/From_Organic_Fragments_to_Photoswitchable_Catalysts_The_OFF_ON_Structural_Repository_for_Transferable_Kernel-Based_Potentials/25152852

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01953.s001
https://figshare.com/articles/journal_contribution/From_Organic_Fragments_to_Photoswitchable_Catalysts_The_OFF_ON_Structural_Repository_for_Transferable_Kernel-Based_Potentials/25152852

المؤلفون: Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf

مصطلحات موضوعية: machine learning, chemistry, chemical reactions, activation barriers

Relation: https://doi.org/10.5281/zenodo.8309464; https://doi.org/10.5281/zenodo.8309465; oai:zenodo.org:8309465

الاتاحة: https://doi.org/10.5281/zenodo.8309465

المؤلفون: Sergi Vela, Ruben Laplaza, Yuri Cho, Clémence Corminboeuf

المصدر: npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)

مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765

Relation: https://doi.org/10.1038/s41524-022-00874-9; https://doaj.org/toc/2057-3960; https://doaj.org/article/b1514c26fe41474497ce122a5f76613c

الاتاحة: https://doi.org/10.1038/s41524-022-00874-9
https://doaj.org/article/b1514c26fe41474497ce122a5f76613c

المؤلفون: Maria Fumanal (1510165), Clémence Corminboeuf (1325349)

مصطلحات موضوعية: Biochemistry, Biotechnology, Immunology, Information Systems not elsewhere classified, novel promising candidates, limiting values associated, intramolecular singlet fission, electronic structure aspects, design principles exist, shown great potential, fully coplanar systems, rational design, coplanar approach, new avenue, little knowledge, induce torsion, fundamental trade, findings shed, effective way, coplanar copolymers, characteristics required

Relation: https://figshare.com/articles/journal_contribution/Pushing_the_Limits_of_the_Donor_Acceptor_Copolymer_Strategy_for_Intramolecular_Singlet_Fission/15066798

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c01986.s001

المؤلفون: J. Terence Blaskovits (3602309), Kun-Han Lin (4471765), Raimon Fabregat (8681334), Iwona Swiderska (11265701), Hélène Wu (11265704), Clémence Corminboeuf (1325349)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, sterically unencumbered structures, gas phase may, sterically congested htms, single conformer sufficient, htms ), derived, art htms, conformer geometry, λ ), structural rearrangement, results serve, reorganization energy, molecular solids, many state, key parameter, extreme dependence, described previously, conformational space, conformational isomerism, conformational complexity, cautionary tale, amorphous solids

Relation: https://figshare.com/articles/journal_contribution/Is_a_Single_Conformer_Sufficient_to_Describe_the_Reorganization_Energy_of_Amorphous_Organic_Transport_Materials_/15155660

الاتاحة: https://doi.org/10.1021/acs.jpcc.1c04067.s001

المؤلفون: Sergi Vela (1824829), Alberto Fabrizio (1348707), Ksenia R. Briling (11009474), Clémence Corminboeuf (1325349)

مصطلحات موضوعية: Medicine, Genetics, Biotechnology, Plant Biology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, 3427 azoheteroarene photoswitches, nonlinear algorithms, ab initio determination, particle densities, transition density, quantum objects, ML, Exciton Properties, exciton topological descriptors, ES methods, state character, retrieving ES properties

Relation: https://figshare.com/articles/journal_contribution/Learning_the_Exciton_Properties_of_Azo-dyes/14825345

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c01425.s001

المؤلفون: Johannes Zirzlmeier, Stephen Schrettl, Jan C. Brauer, Emmanuel Contal, Laurent Vannay, Éric Brémond, Eike Jahnke, Dirk M. Guldi, Clémence Corminboeuf, Rik R. Tykwinski, Holger Frauenrath

المصدر: Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)

مصطلحات موضوعية: Science

Relation: https://doi.org/10.1038/s41467-020-18496-4; https://doaj.org/toc/2041-1723; https://doaj.org/article/de86edb6f5f74133bb3ca3f41e2f22e4

الاتاحة: https://doi.org/10.1038/s41467-020-18496-4
https://doaj.org/article/de86edb6f5f74133bb3ca3f41e2f22e4

المؤلفون: Sanghyun Paek, Cristina Roldán‐Carmona, Kyung Taek Cho, Marius Franckevičius, Hobeom Kim, Hiroyuke Kanda, Nikita Drigo, Kun‐Han Lin, Mingyuan Pei, Rokas Gegevičius, Hyung Joong Yun, Hoichang Yang, Pascal A. Schouwink, Clémence Corminboeuf, Abdullah M. Asiri, Mohammad Khaja Nazeeruddin

المصدر: Advanced Science, Vol 7, Iss 19, Pp n/a-n/a (2020)

مصطلحات موضوعية: 3D perovskites, 2D perovskites, bilayer perovskite solar cells, passivation, perfluorobenzylammonium iodide, stable 3D/2D interfaces, Science

Relation: https://doi.org/10.1002/advs.202001014; https://doaj.org/toc/2198-3844; https://doaj.org/article/be1269574a40467da2e1a2f4727d3eed

الاتاحة: https://doi.org/10.1002/advs.202001014
https://doaj.org/article/be1269574a40467da2e1a2f4727d3eed

المؤلفون: Alberto Fabrizio, Ksenia Briling, Andrea Grisafi, Clémence Corminboeuf

المصدر: CHIMIA, Vol 74, Iss 4, Pp 232-236 (2020)

مصطلحات موضوعية: computational chemistry, electron density, machine learning, quantum chemistry, Chemistry, QD1-999

Relation: https://www.ingentaconnect.com/contentone/scs/chimia/2020/00000074/00000004/art00004; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424; https://doaj.org/article/de62de71e2f144d9a3161a2c85747ec2

الاتاحة: https://doi.org/10.2533/chimia.2020.232
https://doaj.org/article/de62de71e2f144d9a3161a2c85747ec2

المؤلفون: Marc Hamilton Garner (6469937), Clemence Corminboeuf (5752643)

مصطلحات موضوعية: Physical Organic Chemistry, Helical molecular orbitals, Spiroconjugation, group theory, Electrohelicity, Optical Activity, Chiroptical Response

Relation: https://figshare.com/articles/preprint/Helical_Electronic_Transitions_of_Spiroconjugated_Molecules/13636457

الاتاحة: https://doi.org/10.26434/chemrxiv.13636457.v3

المؤلفون: Jacob Terence Blaskovits (9732035), Kun-Han Lin (9999783), Raimon Fabregat (9241790), Iwona Swiderska (9999778), Hélène Wu (9999787), Clemence Corminboeuf (5752643)

مصطلحات موضوعية: Computational Chemistry and Modeling, Theory - Computational, Charge Transport, reorganization energies, Replica Exchange Molecular Dynamics Simulation, Amorphous Materials, triphenylamine

Relation: https://figshare.com/articles/preprint/Is_a_Single_Conformer_Sufficient_to_Describe_the_Reorganization_Energy_of_Amorphous_Organic_Transport_Materials_/13604057

الاتاحة: https://doi.org/10.26434/chemrxiv.13604057.v1

المؤلفون: Marc H. Garner, Clemence Corminboeuf

مصطلحات موضوعية: circular-dichroism, spectroscopy, allene, General Physics and Astronomy, chiroptical properties, barrier, dispersion, chain, Physical and Theoretical Chemistry, rotation, helical orbitals, excited-states

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b9f9805903bf3d669960edbcb501029
https://doi.org/10.26434/chemrxiv-2023-cx09k

المؤلفون: Sebastian Weissenseel, Nikita A. Drigo, Liudmila G. Kudriashova, Markus Schmid, Thomas Morgenstern, Kun-Han Lin, Antonio Prlj, Clémence Corminboeuf, Andreas Sperlich, Wolfgang Brütting, Mohammad Khaja Nazeeruddin, Vladimir Dyakonov

المصدر: J. Phys. Chem. C, 123(45), 27778-27784, (2019-10-18)

Relation: https://doi.org/10.1021/acs.jpcc.9b08269; oai:zenodo.org:5682653

الاتاحة: https://doi.org/10.1021/acs.jpcc.9b08269