Frauenheim T - Search Results

1

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis.

Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Elstner M, et al. Among authors: frauenheim t. J Comput Chem. 2003 Apr 15;24(5):565-81. doi: 10.1002/jcc.10201. J Comput Chem. 2003. PMID: 12632471

2

Tetragonal crystalline carbon nitrides: theoretical predictions.

Kim E, Chen C, Köhler T, Elstner M, Frauenheim T. Kim E, et al. Among authors: frauenheim t. Phys Rev Lett. 2001 Jan 22;86(4):652-5. doi: 10.1103/PhysRevLett.86.652. Phys Rev Lett. 2001. PMID: 11177904

3

Quantum mechanics simulation of protein dynamics on long timescale.

Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W. Liu H, et al. Among authors: frauenheim t. Proteins. 2001 Sep 1;44(4):484-9. doi: 10.1002/prot.1114. Proteins. 2001. PMID: 11484226

4

11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophore.

Sugihara M, Buss V, Entel P, Elstner M, Frauenheim T. Sugihara M, et al. Among authors: frauenheim t. Biochemistry. 2002 Dec 24;41(51):15259-66. doi: 10.1021/bi020533f. Biochemistry. 2002. PMID: 12484764

5

A global investigation of excited state surfaces within time-dependent density-functional response theory.

Wanko M, Garavelli M, Bernardi F, Niehaus TA, Frauenheim T, Elstner M. Wanko M, et al. Among authors: frauenheim t. J Chem Phys. 2004 Jan 22;120(4):1674-92. doi: 10.1063/1.1635798. J Chem Phys. 2004. PMID: 15268299

6

Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data.

Krüger T, Elstner M, Schiffels P, Frauenheim T. Krüger T, et al. Among authors: frauenheim t. J Chem Phys. 2005 Mar 15;122(11):114110. doi: 10.1063/1.1871913. J Chem Phys. 2005. PMID: 15836204

7

Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps.

König PH, Ghosh N, Hoffmann M, Elstner M, Tajkhorshid E, Frauenheim T, Cui Q. König PH, et al. Among authors: frauenheim t. J Phys Chem A. 2006 Jan 19;110(2):548-63. doi: 10.1021/jp052328q. J Phys Chem A. 2006. PMID: 16405327 Free PMC article.

8

Calculating absorption shifts for retinal proteins: computational challenges.

Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M. Wanko M, et al. Among authors: frauenheim t. J Phys Chem B. 2005 Mar 3;109(8):3606-15. doi: 10.1021/jp0463060. J Phys Chem B. 2005. PMID: 16851399

9

A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method.

König PH, Hoffmann M, Frauenheim T, Cui Q. König PH, et al. Among authors: frauenheim t. J Phys Chem B. 2005 May 12;109(18):9082-95. doi: 10.1021/jp0442347. J Phys Chem B. 2005. PMID: 16852081

10

Simulation of water cluster assembly on a graphite surface.

Lin CS, Zhang RQ, Lee ST, Elstner M, Frauenheim T, Wan LJ. Lin CS, et al. Among authors: frauenheim t. J Phys Chem B. 2005 Jul 28;109(29):14183-8. doi: 10.1021/jp050459l. J Phys Chem B. 2005. PMID: 16852781

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