المؤلفون: Armin R. Eulenstein, Yannick J. Franzke, Patrick Bügel, Werner Massa, Florian Weigend, Stefanie Dehnen

المصدر: Nature Communications, Vol 11, Iss 1, Pp 1-8 (2020)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/f6c2d14b89ab49778864af6df28996b3

المؤلفون: Yannick J. Franzke (6269168), Christof Holzer (1706188), Fabian Mack (4723350)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Neuroscience, Physiology, Biotechnology, Immunology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, nuclear magnetic resonance, latter describes scalar, generally less accurate, molecular response properties, nmr coupling constants, identity approximation throughout, >- bse approach, related properties, triplet excitations, tin molecules, study heavy, reasonable accuracy, qtp family, particle energies, nonrelativistic one, large amount, karplus curve, gw <, green ’, first steps

Relation: https://figshare.com/articles/journal_contribution/NMR_Coupling_Constants_Based_on_the_Bethe_Salpeter_Equation_in_the_i_GW_i_Approximation/17846795

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00999.s001

المؤلفون: Yannick J. Franzke (6269168), Jason M. Yu (7208945)

مصطلحات موضوعية: Biophysics, Genetics, Molecular Biology, Physiology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, unitary decoupling transformation, scan performs remarkably, hyperfine coupling constants, fully integral direct, finite nucleus model, diagonal local approximation, density functional approximation, local exact two, pt ­( c, lu ­( nr, highly efficient implementation, 6 , 2 , electron exact two, electron picture, ζ bases, vector potential, tb molecules, sylvester equations, scalar potential, molecule magnets, metal compounds, large amount, generally favorable

Relation: https://figshare.com/articles/journal_contribution/Hyperfine_Coupling_Constants_in_Local_Exact_Two-Component_Theory/17298806

الاتاحة: https://doi.org/10.1021/acs.jctc.1c01027.s001

المؤلفون: Yannick J. Franzke (6269168), Fabian Mack (4723350), Florian Weigend (1262862)

مصطلحات موضوعية: Biophysics, Molecular Biology, Physiology, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, low-valent tin phosphinidenide, density, implementation, nucleus size effects, Modern Quasi-Relativistic Density F., approximation, DLU, main-group molecules, quasi-relativistic X 2C approach, functional, all-electron basis sets, scheme, NMR, alkynyl compounds

Relation: https://figshare.com/articles/journal_contribution/NMR_Indirect_Spin_Spin_Coupling_Constants_in_a_Modern_Quasi-Relativistic_Density_Functional_Framework/14815760

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00167.s001

المؤلفون: Christof Holzer (1706188), Yannick J. Franzke (6269168), Max Kehry (4264036)

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Physiology, Evolutionary Biology, Ecology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, NMR chemical shifts, density, GW, compound, hyper-generalized gradient approxim., PSTS, iso-orbital indicator, ionization, functional, Local Hybrid Density Functional App., function, excitation energies, Molecular Response Properties, correlation length yields

Relation: https://figshare.com/articles/journal_contribution/Assessing_the_Accuracy_of_Local_Hybrid_Density_Functional_Approximations_for_Molecular_Response_Properties/14515005

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00203.s001

المؤلفون: Florian Bruder, Yannick J. Franzke, Florian Weigend

المصدر: The Journal of Physical Chemistry A. 126:5050-5069

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d0875adfaed0ec3544c27be6af88ba2
https://doi.org/10.1021/acs.jpca.2c03579

المؤلفون: Frederic Krätschmer, Xiaofei Sun, Sebastian Gillhuber, Hannes Kucher, Yannick J. Franzke, Florian Weigend, Peter W. Roesky

المصدر: Chemistry – A European Journal. 29

مصطلحات موضوعية: Organic Chemistry, General Chemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::081a1689ca09c2180ce1f7e27211fdbd
https://doi.org/10.1002/chem.202300733

المؤلفون: Frederic Krätschmer, Xiaofei Sun, Sebastian Gillhuber, Hannes Kucher, Yannick J. Franzke, Florian Weigend, Peter W. Roesky

المصدر: Chemistry – A European Journal, 29 (27), Art.Nr.: e202203583

مصطلحات موضوعية: Chemistry & allied sciences, ddc:540, Organic Chemistry, General Chemistry, Catalysis

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d75851f5fad7c90f1611bc42243fb012
https://doi.org/10.1002/chem.202203583

المؤلفون: Florian Weigend, Fabian Mack, Yannick J. Franzke

المصدر: Journal of Chemical Theory and Computation. 17:3974-3994

مصطلحات موضوعية: Coupling constant, Physics, 010304 chemical physics, Basis (linear algebra), Scalar (mathematics), 01 natural sciences, Computer Science Applications, Hybrid functional, symbols.namesake, Quantum mechanics, 0103 physical sciences, symbols, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Basis set, Spin-½, Ansatz

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2701b774d5baadcd5185f90dd9f684d
https://doi.org/10.1021/acs.jctc.1c00167

المؤلفون: Max Kehry, Yannick J. Franzke, Christof Holzer

المصدر: Journal of Chemical Theory and Computation. 17:2928-2947

مصطلحات موضوعية: Physics, Coupling constant, 010304 chemical physics, Spin polarization, Chemical shift, 01 natural sciences, Molecular physics, Computer Science Applications, Hybrid functional, Excited state, 0103 physical sciences, Density functional theory, Physical and Theoretical Chemistry, Ionization energy, Excitation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6180c4141795f2e47ac40b1e755e1edc
https://doi.org/10.1021/acs.jctc.1c00203

المؤلفون: Christof Holzer, Yannick J. Franzke, Ansgar Pausch

المصدر: The Journal of Chemical Physics, 157 (20), Art.-Nr.: 204102

مصطلحات موضوعية: Chemistry & allied sciences, ddc:540, General Physics and Astronomy, Physical and Theoretical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7be056fca45629fa2cce8b0d01408be2
https://doi.org/10.26434/chemrxiv-2022-4q7x7

المؤلفون: Yannick J. Franzke, Christof Holzer

المصدر: The Journal of Chemical Physics, 157 (3), Art.Nr. 031102

مصطلحات موضوعية: Physics, ddc:530

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4910cc439659ca15b43154aef5cb54e4
https://doi.org/10.26434/chemrxiv-2022-bfl2z

المؤلفون: Benjamin, Peerless, Andreas, Schmidt, Yannick J, Franzke, Stefanie, Dehnen

المصدر: Nature chemistry.

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::6f0ce9cad3eb7116814f52229b677b54
https://pubmed.ncbi.nlm.nih.gov/36550232

المؤلفون: Yannick J. Franzke, Lucas Spiske, Patrik Pollak, Florian Weigend

المصدر: Journal of Chemical Theory and Computation. 16:5658-5674

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ead1b1fabfcc3f7c2318a782f76f198
https://doi.org/10.1021/acs.jctc.0c00546

المؤلفون: Yannick J, Franzke, Jason M, Yu

المصدر: Journal of chemical theory and computation. 18(4)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::a6bc6eb2842d05cde65aebedc6846a90
https://pubmed.ncbi.nlm.nih.gov/35354319

المؤلفون: Jason M. Yu, Yannick J. Franzke

مصطلحات موضوعية: Physics, symbols.namesake, Basis (linear algebra), symbols, Density functional theory, Basis function, Relativistic quantum chemistry, Hamiltonian (quantum mechanics), Basis set, Mathematical physics, Hybrid functional, Ansatz

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e672e6de6c09f22bf44d7a8b39a44098
https://doi.org/10.26434/chemrxiv-2021-32gxb

المؤلفون: Florian Weigend, Yannick J. Franzke, Sebastian Gillhuber

المصدر: The journal of physical chemistry. A. 125(44)

مصطلحات موضوعية: Density matrix, symbols.namesake, Paramagnetism, Delocalized electron, Chemistry, Scalar (physics), symbols, Density functional theory, Molecular orbital, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Ring (chemistry), Molecular physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::291d326c21cdb4ffda6423330b2fdb05
https://pubmed.ncbi.nlm.nih.gov/34723533

المؤلفون: Jason M. Yu, Yannick J. Franzke

مصطلحات موضوعية: Physics, symbols.namesake, Matrix (mathematics), Basis (linear algebra), symbols, Scalar potential, Basis function, Density functional theory, Hamiltonian (quantum mechanics), Basis set, Mathematical physics, Hybrid functional

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b339decfcb2c65d2ec31ef18e03c1e3
https://doi.org/10.33774/chemrxiv-2021-wnz1v

المؤلفون: John F. Corrigan, Florian Weigend, Yannick J. Franzke, Alexander M. Polgar, Sergei Lebedkin

المصدر: Dalton Transactions. 49:593-597

مصطلحات موضوعية: Materials science, Chalcogenide, Solid-state, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 3. Good health, 0104 chemical sciences, Inorganic Chemistry, Metal, chemistry.chemical_compound, chemistry, visual_art, visual_art.visual_art_medium, Cluster (physics), Physical chemistry, 0210 nano-technology, Luminescence, Carbene

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::deb9efbdcea9008fdf7360070f3d0b4b
https://doi.org/10.1039/c9dt02669j

المؤلفون: Markus Balmer, Carsten von Hänisch, Florian Weigend, Yannick J. Franzke

المصدر: Chemistry – A European Journal. 26:192-197

مصطلحات موضوعية: Crystallography, 010405 organic chemistry, Group (periodic table), Phosphinidene, Chemistry, Organic Chemistry, General Chemistry, 010402 general chemistry, 01 natural sciences, Multiple bonds, Catalysis, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a7b48ce6dd926c5592169d28872f8903
https://doi.org/10.1002/chem.201905061