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Entries: 1-9  
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A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Authors: Krupicka, Martin; Sivalingam, Kantharuban; Huntington, Lee; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Computational Chemistry
Volume: 38
Issue / Number: 21
Start Page: 1853
End Page: 1868
Document Type: Article
ID: 733884.0
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Authors: Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Journal of Chemical Physics
Volume: 144
Issue / Number: 9
Start Page: 1
End Page: 17
Sequence Number of Article: 094111
Document Type: Article
ID: 720456.0
Comparison of fully internally and strongly contracted multireference configuration interaction procedures.
Authors: Sivalingam, Kantharuban; Krupicka, Martin; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: The Journal of Chemical Physics
Volume: 145
Issue / Number: 5
Start Page: 054104
End Page: 054104
Document Type: Article
ID: 722522.0
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics.
Authors: Sharma, Sandeep; Sivalingam, Kantharuban; Neese, Frank; Chan, Garnet K. L.
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Nature Chemistry
Volume: 6
Issue / Number: 10
Start Page: 927
End Page: 933
Document Type: Article
ID: 708921.0
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
Authors: Schapiro, Igor; Sivalingam, Kantharuban; Neese, Frank
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of Chemical Theory and Computation
Volume: 9
Start Page: 3567
End Page: 3580
Document Type: Article
ID: 683857.0
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations
Authors: Domingo, Alex; Carvajal, Maria A.; de Graaf, Coen; Sivalingam, Kantharuban; Neese, Frank; Angeli, Celestino
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Theoretical Chemistry Accounts
Volume: 131
Issue / Number: 9
Start Page: 1264
End Page: 1276
Document Type: Article
ID: 633330.0
Modern first principles view on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions
Authors: Atanasov, Mihail; Ganyushin, Dmitry; Sivalingam, Kantharuban; Neese, Frank
Title of Book: Structure Bonding
Start Page: 149
End Page: 220
Sequence Number of Inbook: 6
Place of Publication: Berlin
Publisher: Springer
Date of Publication (YYYY-MM-DD): 2012-06-13
Document Type: InBook
ID: 634852.0
Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
Authors: Atanasov, Mihail; Ganyushin, Dmitry; Pantazis, Dimitrios A.; Sivalingam, Kantharuban; Neese, Frank
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Inorganic Chemistry
Volume: 50
Start Page: 7460
End Page: 7477
Document Type: Article
ID: 577105.0
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches
Authors: Duboc, Carole; Ganyushin, Dmitry; Sivalingam, Kantharuban; Collomb, Marie-Noëlle; Neese, Frank
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Journal of Physical Chemistry A
Volume: 114
Start Page: 10750
End Page: 10758
Document Type: Article
ID: 526977.0
Entries: 1-9  
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