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On the theoretical prediction of fluorescence rates from first principles using the path integral approach
Authors: de Souza, Bernardo; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018-01-21
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 3
Start Page: 034104-1
End Page: 034104-11
Sequence Number of Article: 034104
Document Type: Article
ID: 735569.0
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
Authors: Dutta, Achintya; Nooijen, Marcel; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018-01
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 1
Start Page: 72
End Page: 91
Document Type: Article
ID: 735571.0
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies.
Authors: Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 1
Start Page: 72
End Page: 91
Document Type: Article
ID: 735206.0
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
Authors: Stoychev, Georgi L.; Auer, Alexander A.; Izsak, Robert; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 2
Start Page: 619
End Page: 637
Document Type: Article
ID: 741032.0
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
Authors: Dutta, Achintya Kumar; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Molecular Physics
Volume: 116
Issue / Number: 11
Start Page: 1428
End Page: 1434
Document Type: Article
ID: 743342.0
A nearlinear scaling equation of motion coupled cluster method for ionized states
Authors: Dutta, Achintya Kumar; Saitow, Masaaki; Riplinger, Christoph; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 24
Start Page: 244101-1
End Page: 244101-14
Sequence Number of Article: 244101
Document Type: Article
ID: 743343.0
An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials
Authors: Sen, Avjit; de Souza, Bernardo; Huntington, Lee M. J.; Krupicka, Martin; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Physics
Volume: 149
Issue / Number: 11
Start Page: 114108-1
End Page: 114108-17
Sequence Number of Article: 114108
Document Type: Article
ID: 743406.0
Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones.
Authors: Schulz, Christine; Dutta, Achintya Kumar; Izsak, Robert; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Computational Chemistry
Volume: 39
Issue / Number: 29
Start Page: 2439
End Page: 2451
Document Type: Article
ID: 743432.0
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism
Authors: Dutta, Achintya Kumar; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Chemical Physics
Volume: 146
Issue / Number: 21
Start Page: 214111-1
End Page: 214111-14
Sequence Number of Article: 214111
Document Type: Article
ID: 733862.0
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
Authors: Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Chemical Physics
Volume: 146
Issue / Number: 7
Start Page: 074103-1
End Page: 074103-12
Sequence Number of Article: 074103
Document Type: Article
ID: 733863.0
Entries: 1-10  
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