المؤلفون: Tomislav Piskor, Peter Pinski, Thilo Mast, Vladimir Rybkin

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 15, p 8530 (2024)

مصطلحات موضوعية: potential energy surface, transition state, reaction mechanism, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/15/8530; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/a126ff0cc6b64c02a095ee2ffbbdd1c5

الاتاحة: https://doi.org/10.3390/ijms25158530
https://doaj.org/article/a126ff0cc6b64c02a095ee2ffbbdd1c5

المؤلفون: Manuel Sparta, Frank Neese, Peter Pinski, Marius Retegan, Ute Becker, Christoph Riplinger

المصدر: Journal of Chemical Theory and Computation. 13:3198-3207

مصطلحات موضوعية: Physics, Electron pair, Work (thermodynamics), 010304 chemical physics, Truncation, Virtual space, Extension (predicate logic), 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Coupled cluster, Computational chemistry, 0103 physical sciences, Statistical physics, Physics::Chemical Physics, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91ef81e667a6d887dd5ce2312149be32
https://doi.org/10.1021/acs.jctc.7b00260

المؤلفون: Fabijan Pavošević, Frank Neese, Peter Pinski, Edward F. Valeev, Christoph Riplinger, Chong Peng

المصدر: The Journal of chemical physics. 146(17)

مصطلحات موضوعية: 010304 chemical physics, Chemistry, General Physics and Astronomy, Electronic structure, 010402 general chemistry, 01 natural sciences, Bond-dissociation energy, 0104 chemical sciences, Coupled cluster, Atomic orbital, Quantum mechanics, 0103 physical sciences, Linear scale, Exponent, Physics::Chemical Physics, Physical and Theoretical Chemistry, Scaling, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07917f06f05c42985573ffde2c674f7a
https://pubmed.ncbi.nlm.nih.gov/28477585

المؤلفون: Frank Neese, Peter Pinski

المصدر: The Journal of Chemical Physics. 150:164102

مصطلحات موضوعية: Physics, Bond length, Atomic orbital, Quantum mechanics, Møller–Plesset perturbation theory, Degenerate energy levels, Crambin, General Physics and Astronomy, Basis function, Physical and Theoretical Chemistry, Perturbation theory, Energy minimization

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f90713a64cacb8f499c00409b7b9d04
https://doi.org/10.1063/1.5086544

المؤلفون: Gábor Csányi, Peter Pinski

المصدر: Journal of chemical theory and computation. 10(1)

مصطلحات موضوعية: Smoothness, Chemistry, computer.software_genre, Chemical reaction, Computer Science Applications, Molecular dynamics, Phase (matter), Potential energy surface, Trajectory, Mathematics::Metric Geometry, Statistical physics, Water cluster, Data mining, Physical and Theoretical Chemistry, computer, Energy (signal processing)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8397e97d2e30afe3b414cbb97fa245e6
https://pubmed.ncbi.nlm.nih.gov/26579892

المؤلفون: Frank Neese, Peter Pinski

المصدر: The Journal of Chemical Physics. 148:031101

مصطلحات موضوعية: Physics, 010304 chemical physics, Electronic correlation, Degree (graph theory), General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Domain (mathematical analysis), 0104 chemical sciences, Atomic orbital, Electric field, 0103 physical sciences, Relaxation (approximation), Statistical physics, Physical and Theoretical Chemistry, Perturbation theory, Energy (signal processing)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91e1c07326fef881fae78066187c2504
https://doi.org/10.1063/1.5011204

المؤلفون: Frank Neese, Peter Pinski, Edward F. Valeev, Ute Becker, Christoph Riplinger

المصدر: The Journal of Chemical Physics. 144:024109

مصطلحات موضوعية: Physics, 010304 chemical physics, Series (mathematics), Iterative method, Linear system, General Physics and Astronomy, Basis function, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Transformation (function), Coupled cluster, Quantum mechanics, 0103 physical sciences, Linear scale, Statistical physics, Physical and Theoretical Chemistry, Scaling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05f7dcba531508bd2ec2a6cff9311a6b
https://doi.org/10.1063/1.4939030

المؤلفون: Peter Pinski, Christoph Riplinger, Frank Neese, Edward F. Valeev

المصدر: The Journal of Chemical Physics. 143:034108

مصطلحات موضوعية: K-SVD, Computer science, Quantum mechanics, Linear scale, General Physics and Astronomy, Basis function, Tensor, Sparse approximation, Physical and Theoretical Chemistry, Data structure, Algorithm, Scaling, Sparse matrix

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::085d1d4ed9e4cbff4f3db8c0e9b621ff
https://doi.org/10.1063/1.4926879

المؤلفون: Christoph Riplinger, Frank Neese, Fabijan Pavošević, Edward F. Valeev, Peter Pinski

المصدر: ResearcherID

مصطلحات موضوعية: 010304 chemical physics, Computational complexity theory, Basis (linear algebra), Truncation, Chemistry, General Physics and Astronomy, Sparse approximation, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Reduction (complexity), Quantum mechanics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Applied mathematics, Physical and Theoretical Chemistry, Representation (mathematics), Scaling, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92fc342b8caea256ea7dab45fd3e6898
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=CCC&KeyUT=CCC:000374774000011&KeyUID=CCC:000374774000011