Fedorov DG - Search Results

1

Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches.

Friedl C, Fedorov DG, Renger T. Friedl C, et al. Among authors: fedorov dg. Phys Chem Chem Phys. 2022 Feb 23;24(8):5014-5038. doi: 10.1039/d1cp03566e. Phys Chem Chem Phys. 2022. PMID: 35142765 Free PMC article.

2

Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method.

Fedorov DG, Kitaura K. Fedorov DG, et al. J Chem Phys. 2005 Feb 1;122(5):54108. doi: 10.1063/1.1835954. J Chem Phys. 2005. PMID: 15740311

3

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method.

Fedorov DG, Kitaura K. Fedorov DG, et al. J Phys Chem A. 2007 Aug 2;111(30):6904-14. doi: 10.1021/jp0716740. Epub 2007 May 19. J Phys Chem A. 2007. PMID: 17511437

4

Time-dependent density functional theory based upon the fragment molecular orbital method.

Chiba M, Fedorov DG, Kitaura K. Chiba M, et al. Among authors: fedorov dg. J Chem Phys. 2007 Sep 14;127(10):104108. doi: 10.1063/1.2772850. J Chem Phys. 2007. PMID: 17867738

5

Cluster hydration model for binding energy calculations of protein-ligand complexes.

Murata K, Fedorov DG, Nakanishi I, Kitaura K. Murata K, et al. Among authors: fedorov dg. J Phys Chem B. 2009 Jan 22;113(3):809-17. doi: 10.1021/jp805007f. J Phys Chem B. 2009. PMID: 19117385

6

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis.

Ikegami T, Ishida T, Fedorov DG, Kitaura K, Inadomi Y, Umeda H, Yokokawa M, Sekiguchi S. Ikegami T, et al. Among authors: fedorov dg. J Comput Chem. 2010 Jan 30;31(2):447-54. doi: 10.1002/jcc.21272. J Comput Chem. 2010. PMID: 19499534

7

A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.

Nagata T, Fedorov DG, Kitaura K, Gordon MS. Nagata T, et al. Among authors: fedorov dg. J Chem Phys. 2009 Jul 14;131(2):024101. doi: 10.1063/1.3156313. J Chem Phys. 2009. PMID: 19603964

8

The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method.

Fedorov DG, Kitaura K. Fedorov DG, et al. J Chem Phys. 2009 Nov 7;131(17):171106. doi: 10.1063/1.3250349. J Chem Phys. 2009. PMID: 19894991

9

Energy decomposition analysis in solution based on the fragment molecular orbital method.

Fedorov DG, Kitaura K. Fedorov DG, et al. J Phys Chem A. 2012 Jan 12;116(1):704-19. doi: 10.1021/jp209579w. Epub 2011 Dec 8. J Phys Chem A. 2012. PMID: 22098297

10

Exploring chemistry with the fragment molecular orbital method.

Fedorov DG, Nagata T, Kitaura K. Fedorov DG, et al. Phys Chem Chem Phys. 2012 Jun 7;14(21):7562-77. doi: 10.1039/c2cp23784a. Epub 2012 Mar 12. Phys Chem Chem Phys. 2012. PMID: 22410762

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