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| 1. |
Hoffmann, Marvin: Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order / Marvin Hoffmann, Andreas Dreuw, 17 February 2021. - 8 S.
In: Journal of computational chemistry, ISSN 1096-987X. 42(2021), 11, Seite 793-800
DOI: 10.1002/jcc.26499
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Ehlert, Christopher: PSIXAS : a Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method / Christopher Ehlert, Tillmann Klamroth, 12 May 2020. - 9 S.
In: Journal of computational chemistry, ISSN 1096-987X. 41(2020), 19, Seite 1781-1789
DOI: 10.1002/jcc.26219
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Yang, Chong: Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations / Chong Yang and Andreas Dreuw. - 10 S.
In: Journal of computational chemistry, ISSN 1096-987X. 38(2017), 17, S. 1528-1537
DOI: 10.1002/jcc.24794
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Dolbundalchok, Praphasiri: Geometrical control of the interatomic coulombic decay process in quantum dots for infrared photodetectors / Praphasiri Dolbundalchok, Daniel Peláez, Emad F. Aziz, and Annika Bande, 25 July 2016. - 11 S.
In: Journal of computational chemistry, ISSN 1096-987X. 37(2016), 25, Seite 2249-2259
DOI: 10.1002/jcc.24410
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| 5. |
Plasser, Felix: Statistical analysis of electronic excitation processes : spatial location, compactness, charge transfer, and electron-hole correlation / Felix Plasser, Benjamin Thomitzni, Stefanie A. Bäppler, Jan Wenzel, Dirk R. Rehn, Michael Wormit, an… , 29 June 2015. - 12 S.
In: Journal of computational chemistry, ISSN 1096-987X. 36(2015), 21, Seite 1609-1620
DOI: 10.1002/jcc.23975
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| 6. |
Martinez, Michael: SDA 7 : a modular and parallel implementation of the simulation of diffusional association software / Michael Martinez, Neil J. Bruce, Julia Romanowska, Daria B. Kokh, Musa Ozboyaci, Xiaofeng Yu, Mehmet… , 29 June 2015. - 15 S.
In: Journal of computational chemistry, ISSN 1096-987X. 36(2015), 21, Seite 1631-1645
DOI: 10.1002/jcc.23971
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| 7. |
Wenzel, Jan: Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator / Jan Wenzel, Michael Wormit, and Andreas Dreuw. - 16 S.
In: Journal of computational chemistry, ISSN 1096-987X. 35(2014), 26, S. 1900-1915
DOI: 10.1002/jcc.23703
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| 8. |
Comba, Peter: An efficient fluctuating charge model for transition metal complexes. / Peter Comba, Bodo Martin, and Avik Sanyal, 22 April 2013. - 11 S.
In: Journal of computational chemistry, ISSN 1096-987X. 34(2013), 18, Seite 1598-1608
DOI: 10.1002/jcc.23297
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| 9. |
Epifanovsky, Evgeny: New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations / Evgeny Epifanovsky, Michael Wormit, Tomasz Kuś, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant… . - 17 S.
In: Journal of computational chemistry, ISSN 1096-987X. 34(2013), 26, S. 2293-2309
DOI: 10.1002/jcc.23377
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| 10. |
Dreuw, Andreas: Computational design of improved two-photon active caging compounds based on nitrodibenzofuran / Andreas Dreuw, Matthias A. Polkehn, Robert Binder, Alexander Heckel, Stefan Knippenberg. - 9 S.
In: Journal of computational chemistry, ISSN 1096-987X. 33(2012), 22, S. 1797-1805
DOI: 10.1002/jcc.23007
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| 11. |
Bereźniak, Tomasz: Stereoselection in the Diels-Alderase ribozyme : a molecular dynamics study / Tomasz Bereźniak ; Andres Jäschke ; Jeremy C. Smith, and Petra Imhof. - 12 S.
In: Journal of computational chemistry, ISSN 1096-987X. 33(2012), S. 1603-1614
DOI: 10.1002/jcc.22993
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| 12. |
Liu, Wenlan: Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates / Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels. - 11 S.
In: Journal of computational chemistry, ISSN 1096-987X. 32(2011), 9, S. 1971-1981
DOI: 10.1002/jcc.21781
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| 13. |
Comba, Peter: A new molecular mechanics force field for the oxidized form of blue copper proteins / Peter Comba, Rainer Remenyi, 26 March 2002. - 9 S.
In: Journal of computational chemistry, ISSN 1096-987X. 23(2002), 7, Seite 697-705
DOI: 10.1002/jcc.10084
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| 14. |
Hunger, Jens: Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks / J. Hunger, G. Huttner. - 17 S.
In: Journal of computational chemistry, ISSN 1096-987X. 20(1999), 4, S. 455-471
DOI: 10.1002/(SICI)1096-987X(199903)20:4<455AID-JCC6>3.0.CO;2-1
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| 15. |
Crouzy, Serge: Efficient calculation of two-dimensional adiabatic and free energy maps : application to the isomerization of the C13=C14 and C15=N16 bonds in the retinal of bacteriorhodopsin / Serge Crouzy, Jerôme Baudry, Jeremy C. Smith, Benoît Roux, 28 October 1999. - 15 S. : Illustrationen
In: Journal of computational chemistry, ISSN 1096-987X. 20(1999), 15, Seite 1644-1658
DOI: 10.1002/(SICI)1096-987X(19991130)20:15<1644::AID-JCC5>3.0.CO;2-Y
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| 16. |
Comba, Peter: Computation of cavity shapes, sizes, and plasticities / Peter Comba, Norbert Okon, Rainer Remenyi, 5 May 1999. - 5 S.
In: Journal of computational chemistry, ISSN 1096-987X. 20(1999), 8, Seite 781-785
DOI: 10.1002/(SICI)1096-987X(199906)20:8<781::AID-JCC4>3.0.CO;2-T
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| 17. |
Bartol, Jessica: Conformational searching of transition metal compounds / Jessica Bartol, Peter Comba, Michael Melter, Marc Zimmer, 8 October 1999. - 10 S.
In: Journal of computational chemistry, ISSN 1096-987X. 20(1999), 14, Seite 1549-1558
DOI: 10.1002/(SICI)1096-987X(19991115)20:14<1549::AID-JCC8>3.0.CO;2-F
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Suchhistorie (1 Recherche)
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