المؤلفون: Rao, Shashank V., Maganas, Dimitrios, Sivalingam, Kantharuban, Atanasov, Mihail, Neese, Frank

المساهمون: Max-Planck-Gesellschaft

المصدر: Inorganic Chemistry ; volume 63, issue 52, page 24672-24684 ; ISSN 0020-1669 1520-510X

الاتاحة: https://doi.org/10.1021/acs.inorgchem.4c03893
https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.4c03893

المؤلفون: Lechner, Marvin H., Papadopoulos, Anastasios, Sivalingam, Kantharuban, Auer, Alexander A., Koslowski, Axel, Becker, Ute, Wennmohs, Frank, Neese, Frank

المساهمون: Studienstiftung des Deutschen Volkes, Fonds der Chemischen Industrie, Deutsche Forschungsgemeinschaft

المصدر: Physical Chemistry Chemical Physics ; volume 26, issue 21, page 15205-15220 ; ISSN 1463-9076 1463-9084

الاتاحة: http://dx.doi.org/10.1039/d4cp00444b
http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00444B

المؤلفون: Guo, Yang, Pavosevic, Fabijan, Sivalingam, Kantharuban, Becker, Ute, Valeev, Edward F. F., Neese, Frank

مصطلحات موضوعية: coupled-cluster singles, basis-set convergence, analytical energy gradients, wave-functions, efficient implementation, density-matrices, hartree-fock, approximations, doubles

وصف الملف: application/pdf

Relation: 124120; http://hdl.handle.net/10919/116372; https://doi.org/10.1063/5.0144260; 158; 12

الاتاحة: http://hdl.handle.net/10919/116372
https://doi.org/10.1063/5.0144260

المؤلفون: Sharma, Sandeep, Sivalingam, Kantharuban, Neese, Frank, Chan, Garnet Kin-Lic

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Physics - Biological Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/1408.5080

المؤلفون: Kollmar, Christian, Sivalingam, Kantharuban, Guo, Yang, Neese, Frank

المصدر: The Journal of Chemical Physics ; volume 155, issue 23 ; ISSN 0021-9606 1089-7690

الاتاحة: http://dx.doi.org/10.1063/5.0072129
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0072129/16704053/234104_1_online.pdf

المؤلفون: Guo, Yang, Sivalingam, Kantharuban, Neese, Frank

المساهمون: Deutsche Forschungsgemeinschaft, Shandong University

المصدر: The Journal of Chemical Physics ; volume 154, issue 21 ; ISSN 0021-9606 1089-7690

الاتاحة: http://dx.doi.org/10.1063/5.0051211
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0051211/16673662/214111_1_online.pdf

المؤلفون: Guo, Yang, Sivalingam, Kantharuban, Kollmar, Christian, Neese, Frank

المساهمون: Deutsche Forschungsgemeinschaft, Shandong University

المصدر: The Journal of Chemical Physics ; volume 154, issue 21 ; ISSN 0021-9606 1089-7690

الاتاحة: http://dx.doi.org/10.1063/5.0051218
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0051218/16673637/214113_1_online.pdf

المؤلفون: Kollmar, Christian, Sivalingam, Kantharuban, Neese, Frank

المساهمون: Max-Planck-Gesellschaft

المصدر: The Journal of Chemical Physics ; volume 152, issue 21 ; ISSN 0021-9606 1089-7690

الاتاحة: http://dx.doi.org/10.1063/5.0010019
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0010019/16669676/214110_1_online.pdf

المؤلفون: Kollmar, Christian, Sivalingam, Kantharuban, Neese, Frank

المصدر: The Journal of Chemical Physics ; volume 153, issue 1 ; ISSN 0021-9606 1089-7690

الاتاحة: https://doi.org/10.1063/5.0017762
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0017762/15577218/019901_1_online.pdf

المؤلفون: Guo, Yang, Pavosevic, Fabijan, Sivalingam, Kantharuban, Becker, Ute, Valeev, Edward F. F., Neese, Frank

مصطلحات الفهرس: coupled-cluster singles, basis-set convergence, analytical energy gradients, wave-functions, efficient implementation, density-matrices, hartree-fock, approximations, i., doubles, Article - Refereed

URL: http://hdl.handle.net/10919/116372

المؤلفون: Lang, Lucas¹ (AUTHOR), Sivalingam, Kantharuban¹ (AUTHOR), Neese, Frank¹ (AUTHOR) frank.neese@kofo.mpg.de

المصدر: Journal of Chemical Physics. 1/7/2020, Vol. 152 Issue 1, p1-17. 17p. 1 Diagram, 7 Charts, 5 Graphs.

مصطلحات موضوعية: *PERTURBATION theory, *ELECTRON paramagnetic resonance, *CHARGE transfer

المؤلفون: Yang Guo¹, Sivalingam, Kantharuban¹, Valeev, Edward F.², Neese, Frank¹ Frank.Neese@cec.mpg.de

المصدر: Journal of Chemical Physics. 2017, Vol. 147 Issue 6, p1-6. 6p. 4 Charts, 1 Graph.

مصطلحات موضوعية: *CONDUCTION electrons, *DIATOMIC molecules, *QUANTUM perturbations, *WAVE functions, *EXCITED states

المؤلفون: Sivalingam, Kantharuban¹, Krupicka, Martin¹, Auer, Alexander A.¹, Neese, Frank¹ Frank.Neese@cec.mpg.de

المصدر: Journal of Chemical Physics. 2016, Vol. 145 Issue 5, p054104-1-054104-21. 21p. 2 Diagrams, 14 Charts, 7 Graphs.

مصطلحات موضوعية: *QUANTUM chemistry, *WAVE functions, *SMALL molecules, *EXCITATION energy (In situ microanalysis), MAGNETIC properties of solids

المؤلفون: Yang Guo¹, Sivalingam, Kantharuban¹, Valeev, Edward F.², Neese, Frank¹ Frank.Neese@cec.mpg.de

المصدر: Journal of Chemical Physics. 2016, Vol. 144 Issue 9, p094111-1-094111-16. 16p. 1 Diagram, 8 Charts, 5 Graphs.

مصطلحات موضوعية: *TRANSITION metals, *CHEMICAL systems, *PERTURBATION theory, *ELECTRONIC structure, *BASE pairs

المؤلفون: Kollmar, Christian, Sivalingam, Kantharuban, Helmich‐Paris, Benjamin, Angeli, Celestino, Neese, Frank

المساهمون: Max-Planck-Gesellschaft, Nederlandse Organisatie voor Wetenschappelijk Onderzoek

المصدر: Journal of Computational Chemistry ; volume 40, issue 14, page 1463-1470 ; ISSN 0192-8651 1096-987X

الاتاحة: http://dx.doi.org/10.1002/jcc.25801
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.25801
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25801
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.25801

المؤلفون: Krupička, Martin, Sivalingam, Kantharuban, Huntington, Lee, Auer, Alexander A., Neese, Frank

المساهمون: Max Planck Society and German science foundation

المصدر: Journal of Computational Chemistry ; volume 38, issue 21, page 1853-1868 ; ISSN 0192-8651

الاتاحة: http://dx.doi.org/10.1002/jcc.24833
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.24833
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.24833

المؤلفون: Atanasov, Mihail, Ganyushin, Dmitry, Sivalingam, Kantharuban, Neese, Frank

المصدر: Structure and Bonding ; Molecular Electronic Structures of Transition Metal Complexes II ; page 149-220 ; ISSN 0081-5993 1616-8550 ; ISBN 9783642273773 9783642273780

الاتاحة: http://dx.doi.org/10.1007/430_2011_57
https://link.springer.com/content/pdf/10.1007/430_2011_57

المؤلفون: Schapiro, Igor, Sivalingam, Kantharuban, Neese, Frank

المصدر: Journal of Chemical Theory and Computation ; volume 9, issue 8, page 3567-3580 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/ct400136y
https://pubs.acs.org/doi/pdf/10.1021/ct400136y

المؤلفون: Atanasov, Mihail, Ganyushin, Dmitry, Pantazis, Dimitrios A., Sivalingam, Kantharuban, Neese, Frank

المصدر: Inorganic Chemistry ; volume 50, issue 16, page 7460-7477 ; ISSN 0020-1669 1520-510X

الاتاحة: http://dx.doi.org/10.1021/ic200196k
https://pubs.acs.org/doi/pdf/10.1021/ic200196k

المؤلفون: Duboc, Carole, Ganyushin, Dmitry, Sivalingam, Kantharuban, Collomb, Marie-Noëlle, Neese, Frank

المساهمون: Département de Chimie Moléculaire - Chimie Inorganique Redox (DCM - CIRE), Département de Chimie Moléculaire (DCM), Université Joseph Fourier - Grenoble 1 (UJF)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut für Physikalische und Theoretische Chemie, Universität Bonn = University of Bonn, Max-Planck-Institut für Chemische Energiekonversion (MPI-CEC), Max-Planck-Gesellschaft

المصدر: ISSN: 1089-5639.

مصطلحات موضوعية: [CHIM]Chemical Sciences

الاتاحة: https://hal.science/hal-01658624
https://doi.org/10.1021/jp107823s