Paul Strodel: public info page

P.S. Private E-mail:  {firstname}@{lastname}.de
Private phone: Available on request.
Before or after cosmetic surgery ? ...
My wife's info page

Occupation

Academic interests

 Scientific publications

Note. To access the publications of my wife, click here.

P. Phatak, J. S. Frahmcke, M. Wanko, M. Hoffmann, P. Strodel, J. C. Smith, S. Suhai, A. N. Bondar, M. Elstner
Long-Distance Proton Transfer with a Break in the Bacteriorhodopsin Active Site
J. Am. Chem. Soc. 131, 7064-7078 (2009)
DOI:10.1021/ja809767v
Keywords:SCC-DFTB METHOD; COMBINED QM/M M METHODS; SENSORY RHODOPSIN-II/; TIGHT-BINDING METHOD; CRYSTAL-STRUCTURE; THEORETICAL-A NALYSIS; STRUCTURAL-CHANGES; RETINAL PROTEINS; SCHIFF-BASE; MOLECULAR-DYNAMICS

M. Hoffmann, M. Wanko, P. Strodel, P. H. Konig, T. Frauenheim, K. Schulten, W. Thiel, E. Tajkhorshid, M. Elstner
Color tuning in rhodopsins: The mechanism for the spectral shift between bacteriorhodops in and sensory rhodopsin II
J. Am. Chem. Soc. 128, 10808-10818 (2006)
DOI:10.1021/ja062082i
Keywords:CONFIGURATION-INTERACTION PROC EDURE; AMINO-ACID SUBSTITUTIONS; PROTONATED SCHIFF-BASE; SCC-DFTB METHOD; PHARAONIS PHOB ORHODOPSIN; VISUAL PIGMENTS; RETINAL CHROMOPHORE; AB-INITIO; MOLECULAR-MECHANISM; QM/MM SIMULATIONS

M. Wanko, M. Hoffmann, P. Strodel, A. Koslowski, W. Thiel, F. Neese, T. Frauenheim, M. Elstner
Calculating absorption shifts for retinal proteins: Computational challenges
J. Phys. Chem. B 109, 3606-3615 (2005)
DOI:10.1021/jp0463060
Keywords:CONFIGURATION-INTERACTION PROC EDURE; MOLECULAR ELECTRONIC-SPECTRA; SENSORY RHODOPSIN-II/; OPSIN SHIFT; AB-INITIO; SCHI FF-BASE; ANGSTROM RESOLUTION; CHROMOPHORE MODEL; VISUAL PIGMENTS; PROTON-TRANSFER

P. Strodel, P. Tavan
A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual co nfiguration selection coupled to an effective valence-shell Hamiltonian
J. Chem. Phys. 117, 4667-4676 (2002)
DOI:10.1063/1.1497645
Keywords:UNITARY-GROUP-APPROACH; ELECTR ON CORRELATION-PROBLEM; POLARIZED ATOMIC ORBITALS; RAMAN EXCITATION PROFILES; GROUP GRAP HICAL APPROACH; SEMIEMPIRICAL METHODS; PERTURBATION-THEORY; MATRIX-ELEMENTS; EXCITED-STA TE; CI PROGRAM

P. Strodel, P. Tavan
A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Applicat ion to the valence excitations of butadiene
J. Chem. Phys. 117, 4677-4683 (2002)
DOI:10.1063/1.1497678
Keywords:POLARIZED ATOMIC ORBITALS; LOW -LYING STATES; EXCITED-STATES; TRANS-BUTADIENE; CONFIGURATION-INTERACTION; ELECTRONIC EX CITATIONS; POTENTIAL SURFACES; ENERGY SURFACES; LINEAR POLYENES; SPECTRA

P. Strodel, K. M. Neyman, H. Knozinger, N. Rosch
ACIDIC PROPERTIES OF [AL], [GA] AND [FE] ISOMORPHOUSLY SUBSTITUTED ZEOLITES - DENSITY-FU NCTIONAL MODEL CLUSTER STUDY OF THE COMPLEXES WITH A PROBE CO MOLECULE
Chem. Phys. Lett. 240, 547-552 (1995)
DOI:10.1016/0009-2614(95)00583- P
Keywords:BASIS-SETS; ENERGIES

K. M. Neyman, P. Strodel, S. P. Ruzankin, N. Schlensog, H. Knozinger, N. Rosch
N-2 AND CO MOLECULES AS PROBES OF ZEOLITE ACIDITY - AN INFRARED-SPECTROSCOPY AND DENSITY -FUNCTIONAL INVESTIGATION
Catal. Lett. 31, 273-285 (1995)
DOI:10.1007/BF00808840
Keywords:X-ALPHA METHOD; CARBON-MONOXID E; LOW-TEMPERATURE; HYDROXYL-GROUPS; BASIS-SETS; ADSORPTION; MODEL; IR; POLARIZATION; SI LICALITE

To to the public

Future projects

Fluctuat nec mergitur libertĂ©ĂgalitĂ©fraternitĂ