Srebro M - Search Results

1

Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.

Futera Z, Koval T, Leszczynski J, Gu J, Mitoraj M, Srebro M, Burda JV. Futera Z, et al. Among authors: srebro m. J Phys Chem A. 2011 Feb 10;115(5):784-94. doi: 10.1021/jp104726s. Epub 2011 Jan 13. J Phys Chem A. 2011. PMID: 21229993

2

QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexes.

Cukrowski I, Govender KK, Mitoraj MP, Srebro M. Cukrowski I, et al. Among authors: srebro m. J Phys Chem A. 2011 Nov 17;115(45):12746-57. doi: 10.1021/jp203797y. Epub 2011 Aug 1. J Phys Chem A. 2011. PMID: 21800921

3

Applications of the ETS-NOCV method in descriptions of chemical reactions.

Mitoraj MP, Parafiniuk M, Srebro M, Handzlik M, Buczek A, Michalak A. Mitoraj MP, et al. Among authors: srebro m. J Mol Model. 2011 Sep;17(9):2337-52. doi: 10.1007/s00894-011-1023-6. Epub 2011 Mar 29. J Mol Model. 2011. PMID: 21445707

4

Intramolecular hydrogen bonding controls 1,3-N,S- vs. 1,5-S,S'-coordination in Ni(II) complexes of N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2.

Babashkina MG, Safin DA, Bolte M, Srebro M, Mitoraj M, Uthe A, Klein A, Köckerling M. Babashkina MG, et al. Among authors: srebro m. Dalton Trans. 2011 Apr 7;40(13):3142-53. doi: 10.1039/c0dt01382j. Epub 2011 Feb 18. Dalton Trans. 2011. PMID: 21336368

5

Sterically less-hindered half-titanocene(IV) phenoxides: ancillary-ligand effect on mono-, bis-, and tris(2-alkyl-/arylphenoxy) titanium(IV) chloride complexes.

Kim TJ, Kim SK, Kim BJ, Son HJ, Hahn JS, Cheong M, Mitoraj M, Srebro M, Piekoś Ł, Michalak A, Kang SO. Kim TJ, et al. Among authors: srebro m. Chemistry. 2010 May 17;16(19):5630-44. doi: 10.1002/chem.201000191. Chemistry. 2010. PMID: 20391583

6

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

Srebro M, Govind N, de Jong WA, Autschbach J. Srebro M, et al. J Phys Chem A. 2011 Oct 13;115(40):10930-49. doi: 10.1021/jp2055409. Epub 2011 Sep 21. J Phys Chem A. 2011. PMID: 21827151

7

Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes.

Pietrzyk P, Srebro M, Radoń M, Sojka Z, Michalak A. Pietrzyk P, et al. Among authors: srebro m. J Phys Chem A. 2011 Mar 24;115(11):2316-24. doi: 10.1021/jp109524t. Epub 2011 Feb 25. J Phys Chem A. 2011. PMID: 21351791

8

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient.

Srebro M, Autschbach J. Srebro M, et al. J Phys Chem Lett. 2012 Mar 1;3(5):576-81. doi: 10.1021/jz201685r. Epub 2012 Feb 14. J Phys Chem Lett. 2012. PMID: 26286152

9

Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments.

Jagoda-Cwiklik B, Vacha R, Lund M, Srebro M, Jungwirth P. Jagoda-Cwiklik B, et al. Among authors: srebro m. J Phys Chem B. 2007 Dec 27;111(51):14077-9. doi: 10.1021/jp709634t. Epub 2007 Dec 5. J Phys Chem B. 2007. PMID: 18052278

10

Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation.

Srebro M, Autschbach J. Srebro M, et al. J Chem Theory Comput. 2012 Jan 10;8(1):245-56. doi: 10.1021/ct200764g. Epub 2011 Dec 23. J Chem Theory Comput. 2012. PMID: 26592885

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