Engels B - Search Results

1

Selig U, Nuernberger P, Dehm V, Settels V, Gsänger M, Engels B, Würthner F, Brixner T. Selig U, et al. Among authors: engels b. Chemphyschem. 2013 May 10;14(7):1413-22. doi: 10.1002/cphc.201300062. Epub 2013 Apr 19. Chemphyschem. 2013. PMID: 23606372

2

An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Pi electronic state of CCCH.

Mladenović M, Perić M, Engels B. Mladenović M, et al. Among authors: engels b. J Chem Phys. 2004 Dec 22;121(24):12361-70. doi: 10.1063/1.1818680. J Chem Phys. 2004. PMID: 15606255

3

An ab initio study of the vibronic, spin-orbit, and magnetic hyperfine structure in the X2Pi electronic state of NCO.

Mladenović M, Perić M, Engels B. Mladenović M, et al. Among authors: engels b. J Chem Phys. 2005 Apr 8;122(14):144306. doi: 10.1063/1.1876072. J Chem Phys. 2005. PMID: 15847521

4

On the homolytic cleavage of the N,O bond in N-(methoxy)pyridine-2(1H)-thione and N-(methoxy)thiazole-2(3H)-thione in thermally and photochemically induced reactions: a theoretical study.

Arnone M, Hartung J, Engels B. Arnone M, et al. Among authors: engels b. J Phys Chem A. 2005 Jul 7;109(26):5943-50. doi: 10.1021/jp044163b. J Phys Chem A. 2005. PMID: 16833928

5

Rational design of substituted N-alkoxypyridine-2(1H)thiones with increased stability against daylight.

Arnone M, Engels B. Arnone M, et al. Among authors: engels b. J Phys Chem A. 2007 Apr 26;111(16):3161-5. doi: 10.1021/jp067352y. Epub 2007 Apr 3. J Phys Chem A. 2007. PMID: 17402712

6

Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors.

Mladenovic M, Junold K, Fink RF, Thiel W, Schirmeister T, Engels B. Mladenovic M, et al. Among authors: engels b. J Phys Chem B. 2008 May 1;112(17):5458-69. doi: 10.1021/jp711287c. Epub 2008 Apr 8. J Phys Chem B. 2008. PMID: 18393547

7

On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: a theoretical study.

Mladenovic M, Fink RF, Thiel W, Schirmeister T, Engels B. Mladenovic M, et al. Among authors: engels b. J Am Chem Soc. 2008 Jul 9;130(27):8696-705. doi: 10.1021/ja711043x. Epub 2008 Jun 17. J Am Chem Soc. 2008. PMID: 18557615

8

Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors.

Mladenovic M, Ansorg K, Fink RF, Thiel W, Schirmeister T, Engels B. Mladenovic M, et al. Among authors: engels b. J Phys Chem B. 2008 Sep 18;112(37):11798-808. doi: 10.1021/jp803895f. Epub 2008 Aug 20. J Phys Chem B. 2008. PMID: 18712902

9

Exciton trapping in pi-conjugated materials: a quantum-chemistry-based protocol applied to perylene bisimide dye aggregates.

Fink RF, Seibt J, Engel V, Renz M, Kaupp M, Lochbrunner S, Zhao HM, Pfister J, Würthner F, Engels B. Fink RF, et al. Among authors: engels b. J Am Chem Soc. 2008 Oct 1;130(39):12858-9. doi: 10.1021/ja804331b. Epub 2008 Sep 4. J Am Chem Soc. 2008. PMID: 18767851

10

Rational design of improved aziridine-based inhibitors of cysteine proteases.

Buback V, Mladenovic M, Engels B, Schirmeister T. Buback V, et al. Among authors: engels b. J Phys Chem B. 2009 Apr 16;113(15):5282-9. doi: 10.1021/jp810549n. J Phys Chem B. 2009. PMID: 19301885

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