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Ulrich Kleinekathöfer - Publications

Affiliations: 
Jacobs University Bremen School of Engineering and Science 
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126 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Maity S, Bold BM, Prajapati JD, Sokolov M, Kubař T, Elstner M, Kleinekathöfer U. DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. The Journal of Physical Chemistry Letters. 8660-8667. PMID 32991176 DOI: 10.1021/acs.jpclett.0c02526  0.338
2020 Prajapati JD, Mele C, Aksoyoglu MA, Winterhalter M, Kleinekathöfer U. Computational Modeling of Ion Transport in Bulk and through a Nanopore Using the Drude Polarizable Force Field. Journal of Chemical Information and Modeling. 60: 3188-3203. PMID 32479082 DOI: 10.1021/Acs.Jcim.0C00389  0.374
2020 Cao J, Cogdell RJ, Coker DF, Duan HG, Hauer J, Kleinekathöfer U, Jansen TLC, Mančal T, Miller RJD, Ogilvie JP, Prokhorenko VI, Renger T, Tan HS, Tempelaar R, Thorwart M, et al. Quantum biology revisited. Science Advances. 6: eaaz4888. PMID 32284982 DOI: 10.1126/Sciadv.Aaz4888  0.368
2020 Vant J, Lahey SJ, Jana K, Shekhar M, Sarkar D, Munk BH, Kleinekathöfer U, Mittal S, Rowley CN, Singharoy A. Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials. Journal of Chemical Information and Modeling. PMID 32207947 DOI: 10.1021/Acs.Jcim.9B01167  0.332
2020 Golla VK, Prajapati JD, Joshi M, Kleinekathöfer U. Exploration of Free Energy Surfaces Across a Membrane Channel Using Metadynamics and Umbrella Sampling. Journal of Chemical Theory and Computation. PMID 32167296 DOI: 10.1021/Acs.Jctc.9B00992  0.359
2020 Bold BM, Sokolov M, Maity S, Wanko M, Dohmen PM, Kranz JJ, Kleinekathöfer U, Höfener S, Elstner M. Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes. Physical Chemistry Chemical Physics : Pccp. PMID 31950960 DOI: 10.1039/C9Cp05753F  0.377
2020 Wang J, Dahyabhai PJ, Kleinekathofer U, Winterhalter M. Dynamic Interaction of Fluoroquinolone with Magnesium Ions Monitored by Bacterial Outer Membrane Nanopores Chemical Science. DOI: 10.1039/D0Sc03486J  0.335
2019 Singharoy A, Maffeo C, Delgado-Magnero KH, Swainsbury DJK, Sener M, Kleinekathöfer U, Vant JW, Nguyen J, Hitchcock A, Isralewitz B, Teo I, Chandler DE, Stone JE, Phillips JC, Pogorelov TV, et al. Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism. Cell. 179: 1098-1111.e23. PMID 31730852 DOI: 10.1016/J.Cell.2019.10.021  0.37
2019 Daskalakis V, Maity S, Hart CL, Stergiannakos T, Duffy CDP, Kleinekathöfer U. Structural Basis for Allosteric Regulation in the Major Antenna Trimer of Photosystem II. The Journal of Physical Chemistry. B. PMID 31633352 DOI: 10.1021/Acs.Jpcb.9B09767  0.316
2019 Daskalakis V, Papadatos S, Kleinekathöfer U. Fine tuning of the photosystem II major antenna mobility within the thylakoid membrane of higher plants. Biochimica Et Biophysica Acta. Biomembranes. 1861: 183059. PMID 31518553 DOI: 10.1016/J.Bbamem.2019.183059  0.311
2019 Kesireddy A, Pothula KR, Lee J, Patel DS, Pathania M, van den Berg B, Im W, Kleinekathöfer U. Modeling of Specific Lipopolysaccharide Binding Sites on a Gram-Negative Porin. The Journal of Physical Chemistry. B. PMID 31260306 DOI: 10.1021/Acs.Jpcb.9B03669  0.305
2019 Rahman H, Kleinekathöfer U. Chebyshev hierarchical equations of motion for systems with arbitrary spectral densities and temperatures. The Journal of Chemical Physics. 150: 244104. PMID 31255062 DOI: 10.1063/1.5100102  0.325
2019 Atzori A, Malloci G, Prajapati JD, Basciu A, Bosin A, Kleinekathöfer U, Dreier J, Vargiu AV, Ruggerone P. Molecular Interactions of Cephalosporins with the Deep Binding Pocket of RND-Transporter AcrB. The Journal of Physical Chemistry. B. PMID 31070373 DOI: 10.1021/Acs.Jpcb.9B01351  0.325
2019 Rahman H, Karasch P, Ryndyk DA, Frauenheim T, Kleinekathöfer U. Dephasing in a Molecular Junction Viewed from a Time-Dependent and a Time-Independent Perspective Journal of Physical Chemistry C. 123: 9590-9599. DOI: 10.1021/Acs.Jpcc.9B00955  0.375
2019 Maity S, Gelessus A, Daskalakis V, Kleinekathöfer U. On a Chlorophyll-Caroteinoid Coupling in LHCII Chemical Physics. 526: 110439. DOI: 10.1016/J.Chemphys.2019.110439  0.37
2018 Golla VK, Sans-Serramitjana E, Pothula KR, Benier L, Bafna JA, Winterhalter M, Kleinekathöfer U. Fosfomycin Permeation through the Outer Membrane Porin OmpF. Biophysical Journal. PMID 30616836 DOI: 10.1016/J.Bpj.2018.12.002  0.324
2018 Rahman H, Kleinekathöfer U. Non-equilibrium Green's function transport theory for molecular junctions with general molecule-lead coupling and temperatures. The Journal of Chemical Physics. 149: 234108. PMID 30579320 DOI: 10.1063/1.5054312  0.418
2018 Bhamidimarri SP, Zahn M, Prajapati JD, Schleberger C, Söderholm S, Hoover J, West J, Kleinekathöfer U, Bumann D, Winterhalter M, van den Berg B. A Multidisciplinary Approach toward Identification of Antibiotic Scaffolds for Acinetobacter baumannii. Structure (London, England : 1993). PMID 30554842 DOI: 10.1016/J.Str.2018.10.021  0.344
2018 Solano CJF, Prajapati JD, Pothula KR, Kleinekathöfer U. Brownian Dynamics Approach Including Explicit Atoms for Studying Ion Permeation and Substrate Translocation across Nanopores. Journal of Chemical Theory and Computation. PMID 30407818 DOI: 10.1021/Acs.Jctc.8B00917  0.393
2018 Lee J, Pothula KR, Kleinekathöfer U, Im W. Simulation Study of Occk5 Functional Properties in Pseudomonas aeruginosa Outer Membranes. The Journal of Physical Chemistry. B. PMID 30075620 DOI: 10.1021/Acs.Jpcb.8B07109  0.337
2018 Vargiu AV, Ramaswamy VK, Malvacio I, Malloci G, Kleinekathöfer U, Ruggerone P. Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump. Biochimica Et Biophysica Acta. 1862: 836-845. PMID 29339082 DOI: 10.1016/J.Bbagen.2018.01.010  0.308
2018 Aunkham A, Zahn M, Kesireddy A, Pothula KR, Schulte A, Baslé A, Kleinekathöfer U, Suginta W, van den Berg B. Structural basis for chitin acquisition by marine Vibrio species. Nature Communications. 9: 220. PMID 29335469 DOI: 10.1038/S41467-017-02523-Y  0.317
2018 Prajapati JD, Solano CJF, Winterhalter M, Kleinekathöfer U. Enrofloxacin Permeation Pathways across the Porin OmpC. The Journal of Physical Chemistry. B. 122: 1417-1426. PMID 29307192 DOI: 10.1021/Acs.Jpcb.7B12568  0.339
2018 Mallus MI, Shakya Y, Prajapati JD, Kleinekathöfer U. Environmental effects on the dynamics in the light-harvesting complexes LH2 and LH3 based on molecular simulations Chemical Physics. 515: 141-151. DOI: 10.1016/J.Chemphys.2018.08.013  0.4
2017 Abellón-Ruiz J, Kaptan SS, Baslé A, Claudi B, Bumann D, Kleinekathöfer U, van den Berg B. Structural basis for maintenance of bacterial outer membrane lipid asymmetry. Nature Microbiology. PMID 29038444 DOI: 10.1038/S41564-017-0046-X  0.333
2017 Prajapati JD, Fernández Solano CJ, Winterhalter M, Kleinekathöfer U. Characterization of Ciprofloxacin Permeation Pathways across the Porin OmpC Using Metadynamics and a String Method. Journal of Chemical Theory and Computation. 13: 4553-4566. PMID 28816443 DOI: 10.1021/Acs.Jctc.7B00467  0.312
2017 Mallus MI, Schallwig M, Kleinekathöfer U. Relation between Vibrational Dephasing Time and Energy Gap Fluctuations. The Journal of Physical Chemistry. B. 121: 6471-6478. PMID 28625060 DOI: 10.1021/Acs.Jpcb.7B02693  0.387
2017 Pothula KR, Dhanasekar NN, Lamichhane U, Younas F, Pletzer D, Benz R, Winterhalter M, Kleinekathöfer U. Single Residue Acts as Gate in OccK Channels. The Journal of Physical Chemistry. B. 121: 2614-2621. PMID 28257208 DOI: 10.1021/Acs.Jpcb.7B01787  0.331
2017 Aghtar M, Kleinekathöfer U, Curutchet C, Mennucci B. Impact of electronic fluctuations and their description on the exciton dynamics in the light-harvesting complex PE545. The Journal of Physical Chemistry. B. PMID 28112938 DOI: 10.1021/Acs.Jpcb.6B10772  0.413
2017 Glenwright AJ, Pothula KR, Bhamidimarri SP, Chorev DS, Baslé A, Firbank SJ, Zheng H, Robinson CV, Winterhalter M, Kleinekathöfer U, Bolam DN, van den Berg B. Structural basis for nutrient acquisition by dominant members of the human gut microbiota. Nature. PMID 28077872 DOI: 10.1038/Nature20828  0.335
2017 Wolter M, Elstner M, Kleinekathöfer U, Kubař T. Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details. The Journal of Physical Chemistry. B. 121: 529-549. PMID 28045546 DOI: 10.1021/Acs.Jpcb.6B11384  0.355
2017 Kubař T, Elstner M, Popescu B, Kleinekathöfer U. Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach. Journal of Chemical Theory and Computation. 13: 286-296. PMID 27983832 DOI: 10.1021/Acs.Jctc.6B00879  0.4
2017 Kaptan SS, Berg Bvd, Kleinekathöfer U. Tsx as a Nucleoside Channel Biophysical Journal. 112. DOI: 10.1016/J.Bpj.2016.11.2412  0.351
2017 Mallus MI, Chandrasekaran S, Kleinekathöfer U. Dephasing Times in the Phycobiliprotein Antenna Complexes PE545 and PE555 Biophysical Journal. 112. DOI: 10.1016/J.Bpj.2016.11.2361  0.38
2017 Kleinekathöfer U. Simulation des Transports durch Außenmembrankanäle Biospektrum. 23: 28-31. DOI: 10.1007/S12268-017-0762-Z  0.326
2016 Chandrasekaran S, Pothula KR, Kleinekathöfer U. Protein Arrangement Effects on the Exciton Dynamics in the PE555 Complex. The Journal of Physical Chemistry. B. PMID 27600626 DOI: 10.1021/Acs.Jpcb.6B05803  0.39
2016 Solano CJ, Pothula KR, Prajapati JD, De Biase PM, Noskov SY, Kleinekathöfer U. BROMOCEA Code: An Improved Grand Canonical Monte Carlo/Brownian Dynamics Algorithm Including Explicit Atoms. Journal of Chemical Theory and Computation. 12: 2401-17. PMID 27088446 DOI: 10.1021/Acs.Jctc.5B01196  0.371
2016 Mallus MI, Aghtar M, Chandrasekaran S, Lüdemann G, Elstner M, Kleinekathöfer U. Relation between Dephasing Time and Energy Gap Fluctuations in Biomolecular Systems. The Journal of Physical Chemistry Letters. 1102-1108. PMID 26950038 DOI: 10.1021/Acs.Jpclett.6B00134  0.393
2016 Popescu B, Rahman H, Kleinekathöfer U. Chebyshev Expansion Applied to Dissipative Quantum Systems. The Journal of Physical Chemistry. A. 120: 3270-7. PMID 26845380 DOI: 10.1021/Acs.Jpca.5B12237  0.386
2016 Bhamidimarri SP, Prajapati JD, van den Berg B, Winterhalter M, Kleinekathöfer U. Role of Electroosmosis in the Permeation of Neutral Molecules: CymA and Cyclodextrin as an Example. Biophysical Journal. 110: 600-11. PMID 26840725 DOI: 10.1016/J.Bpj.2015.12.027  0.369
2016 Pothula KR, Solano CJ, Kleinekathöfer U. Simulations of outer membrane channels and their permeability. Biochimica Et Biophysica Acta. 1858: 1760-71. PMID 26721326 DOI: 10.1016/J.Bbamem.2015.12.020  0.344
2016 Grassi F, Bavro VN, Kleinekathöfer U. What Keeps TolC Closed? Insights from Molecular Dynamics Simulations Biophysical Journal. 110. DOI: 10.1016/J.Bpj.2015.11.3353  0.341
2015 Benz R, Jones MD, Younas F, Maier E, Modi N, Mentele R, Lottspeich F, Kleinekathöfer U, Smit J. OmpW of Caulobacter crescentus Functions as an Outer Membrane Channel for Cations. Plos One. 10: e0143557. PMID 26606672 DOI: 10.1371/Journal.Pone.0143557  0.301
2015 Modi N, Ganguly S, Bárcena-Uribarri I, Benz R, van den Berg B, Kleinekathöfer U. Structure, Dynamics, and Substrate Specificity of the OprO Porin from Pseudomonas aeruginosa. Biophysical Journal. 109: 1429-38. PMID 26445443 DOI: 10.1016/J.Bpj.2015.07.035  0.354
2015 Chandrasekaran S, Aghtar M, Valleau S, Aspuru-Guzik A, Kleinekathöfer U. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins. The Journal of Physical Chemistry. B. 119: 9995-10004. PMID 26156758 DOI: 10.1021/Acs.Jpcb.5B03654  0.374
2015 van den Berg B, Prathyusha Bhamidimarri S, Dahyabhai Prajapati J, Kleinekathöfer U, Winterhalter M. Outer-membrane translocation of bulky small molecules by passive diffusion. Proceedings of the National Academy of Sciences of the United States of America. 112: E2991-9. PMID 26015567 DOI: 10.1073/Pnas.1424835112  0.345
2015 Popescu B, Rahman H, Kleinekathöfer U. Using the Chebychev expansion in quantum transport calculations. The Journal of Chemical Physics. 142: 154103. PMID 25903862 DOI: 10.1063/1.4917198  0.408
2015 Pothula KR, Kleinekathöfer U. Theoretical analysis of ion conductance and gating transitions in the OpdK (OccK1) channel. The Analyst. 140: 4855-64. PMID 25781224 DOI: 10.1039/C5An00036J  0.346
2015 Schulz R, Vargiu AV, Ruggerone P, Kleinekathöfer U. Computational study of correlated domain motions in the AcrB efflux transporter. Biomed Research International. 2015: 487298. PMID 25685792 DOI: 10.1155/2015/487298  0.35
2015 van der Vegte CP, Prajapati JD, Kleinekathöfer U, Knoester J, Jansen TL. Atomistic modeling of two-dimensional electronic spectra and excited-state dynamics for a Light Harvesting 2 complex. The Journal of Physical Chemistry. B. 119: 1302-13. PMID 25554919 DOI: 10.1021/Jp509247P  0.393
2015 Modi N, Bárcena-Uribarri I, Bains M, Benz R, Hancock RE, Kleinekathöfer U. Tuning the affinity of anion binding sites in porin channels with negatively charged residues: molecular details for OprP. Acs Chemical Biology. 10: 441-51. PMID 25333751 DOI: 10.1021/Cb500399J  0.304
2015 Aghtar M, Strümpfer J, Schulten K, Kleinekathöfer U. Environmental Coupling and Population Dynamics in the PE545 Light-Harvesting Complex Biophysical Journal. 108: 604a-605a. DOI: 10.1016/J.Bpj.2014.11.3292  0.396
2015 Prajapati JD, Bajaj H, Ceccarelli M, Winterhalter M, Kleinekathöfer U. Understanding the Translocation of Fluoroquinolones through OmpC using the Metadynamics Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.2419  0.304
2014 Aghtar M, Strümpfer J, Olbrich C, Schulten K, Kleinekathöfer U. Different Types of Vibrations Interacting with Electronic Excitations in Phycoerythrin 545 and Fenna-Matthews-Olson Antenna Systems. The Journal of Physical Chemistry Letters. 5: 3131-7. PMID 26276324 DOI: 10.1021/Jz501351P  0.393
2014 Modi N, Bárcena-Uribarri I, Bains M, Benz R, Hancock REW, Kleinekathöfer U. Investigating the Structure-Function Relationship of the Phosphate-Selective Channel OprP Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.859  0.323
2014 Aghtar M, Strümpfer J, Olbrich C, Schulten K, Kleinekathöfer U. Environmental Effects in the FMO and PE545 Photosynthetic Complexes Biophysical Journal. 106: 181-182. DOI: 10.1016/J.Bpj.2013.11.1027  0.395
2013 Lu J, Modi N, Kleinekathöfer U. Simulation of ion transport through an N-acetylneuraminic acid-inducible membrane channel: from understanding to engineering. The Journal of Physical Chemistry. B. 117: 15966-75. PMID 24161028 DOI: 10.1021/Jp408495V  0.361
2013 Modi N, Bárcena-Uribarri I, Bains M, Benz R, Hancock RE, Kleinekathöfer U. Role of the central arginine R133 toward the ion selectivity of the phosphate specific channel OprP: effects of charge and solvation. Biochemistry. 52: 5522-32. PMID 23875754 DOI: 10.1021/Bi400522B  0.336
2013 Aghtar M, Strümpfer J, Olbrich C, Schulten K, Kleinekathöfer U. The FMO complex in a glycerol-water mixture. The Journal of Physical Chemistry. B. 117: 7157-63. PMID 23697741 DOI: 10.1021/Jp311380K  0.317
2013 Modi N, Benz R, Hancock REW, Kleinekathöfer U. Deciphering the Ion Selectivity of the Phosphate Specific Channel OprP from Pseudomonas Aeruginosa: A Free-Energy Molecular Dynamics Simulation Study Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.3456  0.338
2013 Popescu B, Kleinekathöfer U. Treatment of time‐dependent effects in molecular junctions Physica Status Solidi B-Basic Solid State Physics. 250: 2288-2297. DOI: 10.1002/Pssb.201349172  0.425
2013 Kubař T, Gutiérrez R, Kleinekathöfer U, Cuniberti G, Elstner M. Modeling charge transport in DNA using multi-scale methods Physica Status Solidi (B). 250: 2277-2287. DOI: 10.1002/Pssb.201349148  0.369
2012 Modi N, Benz R, Hancock RE, Kleinekathöfer U. Modeling the Ion Selectivity of the Phosphate Specific Channel OprP. The Journal of Physical Chemistry Letters. 3: 3639-45. PMID 26290999 DOI: 10.1021/Jz301637D  0.326
2012 Popescu B, Woiczikowski PB, Elstner M, Kleinekathöfer U. Time-dependent view of sequential transport through molecules with rapidly fluctuating bridges. Physical Review Letters. 109: 176802. PMID 23215213 DOI: 10.1103/Physrevlett.109.176802  0.384
2012 Modi N, Winterhalter M, Kleinekathöfer U. Computational modeling of ion transport through nanopores. Nanoscale. 4: 6166-80. PMID 23198289 DOI: 10.1039/C2Nr31024D  0.325
2012 Namboodiri M, Liebers J, Kleinekathöfer U, Materny A. Selective probing of vibrational hot states in bromine using time-resolved coherent anti-Stokes Raman scattering. The Journal of Physical Chemistry. A. 116: 11341-6. PMID 22757648 DOI: 10.1021/Jp305579T  0.342
2012 Aghtar M, Liebers J, Strümpfer J, Schulten K, Kleinekathöfer U. Juxtaposing density matrix and classical path-based wave packet dynamics. The Journal of Chemical Physics. 136: 214101. PMID 22697524 DOI: 10.1063/1.4723669  0.361
2012 Mühlbacher L, Kleinekathöfer U. Preparational effects on the excitation energy transfer in the FMO complex. The Journal of Physical Chemistry. B. 116: 3900-6. PMID 22360690 DOI: 10.1021/Jp301444Q  0.363
2012 Mahendran KR, Singh PR, Modi N, Schulz R, Kleinekathöfer U, Winterhalter M. Probing the Transport of Ionic Liquids in Aqueous Solution through Nanopores Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.1118  0.323
2011 Olbrich C, Strümpfer J, Schulten K, Kleinekathöfer U. Theory and Simulation of the Environmental Effects on FMO Electronic Transitions. The Journal of Physical Chemistry Letters. 2011: 1771-1776. PMID 21804928 DOI: 10.1021/Jz2007676  0.398
2011 Vargiu AV, Collu F, Schulz R, Pos KM, Zacharias M, Kleinekathöfer U, Ruggerone P. Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations. Journal of the American Chemical Society. 133: 10704-7. PMID 21707050 DOI: 10.1021/Ja202666X  0.305
2011 Schulz R, Vargiu AV, Ruggerone P, Kleinekathöfer U. Role of water during the extrusion of substrates by the efflux transporter AcrB. The Journal of Physical Chemistry. B. 115: 8278-87. PMID 21657235 DOI: 10.1021/JP2062282  0.335
2011 Olbrich C, Jansen TL, Liebers J, Aghtar M, Strümpfer J, Schulten K, Knoester J, Kleinekathöfer U. From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex. The Journal of Physical Chemistry. B. 115: 8609-21. PMID 21635010 DOI: 10.1021/Jp202619A  0.417
2011 Kleinekathöfer U, Isralewitz B, Dittrich M, Schulten K. Domain motion of individual F1-ATPase β-subunits during unbiased molecular dynamics simulations. The Journal of Physical Chemistry. A. 115: 7267-74. PMID 21452901 DOI: 10.1021/Jp2005088  0.31
2011 Olbrich C, Strümpfer J, Schulten K, Kleinekathöfer U. Quest for spatially correlated fluctuations in the FMO light-harvesting complex. The Journal of Physical Chemistry. B. 115: 758-64. PMID 21142050 DOI: 10.1021/Jp1099514  0.386
2011 Olbrich C, Kleinekathöfer U. From Atomistic Modeling to Electronic Properties of Light-Harvesting Systems Semiconductors and Semimetals. 85: 83-114. DOI: 10.1016/B978-0-12-391060-8.00003-4  0.403
2011 Olbrich C, Liebers J, Kleinekathöfer U. Modeling of light-harvesting in purple bacteria using a time-dependent Hamiltonian approach Physica Status Solidi B-Basic Solid State Physics. 248: 393-398. DOI: 10.1002/Pssb.201000651  0.405
2010 Mahendran KR, Singh PR, Arning J, Stolte S, Kleinekathöfer U, Winterhalter M. Permeation through nanochannels: revealing fast kinetics. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 454131. PMID 21339617 DOI: 10.1088/0953-8984/22/45/454131  0.336
2010 Olbrich C, Kleinekathöfer U. Time-dependent atomistic view on the electronic relaxation in light-harvesting system II. The Journal of Physical Chemistry. B. 114: 12427-37. PMID 20809619 DOI: 10.1021/Jp106542V  0.414
2010 Schulz R, Vargiu AV, Collu F, Kleinekathöfer U, Ruggerone P. Functional rotation of the transporter AcrB: insights into drug extrusion from simulations. Plos Computational Biology. 6: e1000806. PMID 20548943 DOI: 10.1371/Journal.Pcbi.1000806  0.348
2010 Biró I, Pezeshki S, Weingart H, Winterhalter M, Kleinekathöfer U. Comparing the temperature-dependent conductance of the two structurally similar E. coli porins OmpC and OmpF. Biophysical Journal. 98: 1830-9. PMID 20441746 DOI: 10.1016/J.Bpj.2010.01.026  0.323
2010 Liebers J, Scaria A, Materny A, Kleinekathöfer U. Probing the vibrational dynamics of high-lying electronic states using pump-degenerate four-wave mixing. Physical Chemistry Chemical Physics : Pccp. 12: 1351-6. PMID 20119613 DOI: 10.1039/B917967D  0.333
2010 Li G-, Kleinekathöfer U. Optimal control of shot noise and Fano factor by external fields European Physical Journal B. 76: 309-319. DOI: 10.1140/Epjb/E2010-00206-3  0.331
2010 Olbrich C, Liebers J, Kleinekathöfer U. Calculation of optical Properties from Molecular-Dynamics Simulations of Light-Harvesting Systems Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.933  0.394
2010 Schulz R, Vargiu AV, Collu F, Kleinekathöfer U, Ruggerone P. Functional Rotation of the Transporter AcrB: The Essentials of Peristaltic Motion and Subsequent Substrate Extrusion Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.3764  0.323
2009 Pezeshki S, Chimerel C, Bessonov AN, Winterhalter M, Kleinekathöfer U. Understanding ion conductance on a molecular level: an all-atom modeling of the bacterial porin OmpF. Biophysical Journal. 97: 1898-906. PMID 19804720 DOI: 10.1016/J.Bpj.2009.07.018  0.342
2009 Kubar T, Kleinekathöfer U, Elstner M. Solvent fluctuations drive the hole transfer in DNA: a mixed quantum-classical study. The Journal of Physical Chemistry. B. 113: 13107-17. PMID 19725541 DOI: 10.1021/Jp9073587  0.33
2009 Schulz R, Kleinekathöfer U. Transitions between closed and open conformations of TolC: the effects of ions in simulations. Biophysical Journal. 96: 3116-25. PMID 19383457 DOI: 10.1016/J.Bpj.2009.01.021  0.371
2009 Amin AF, Li GQ, Phillips AH, Kleinekathöfer U. Coherent control of the spin current through a quantum dot European Physical Journal B. 68: 103-109. DOI: 10.1140/Epjb/E2009-00075-9  0.604
2009 Scaria A, Liebers J, Kleinekathöfer U, Materny A. Probing the contributions of hot vibrational states using pump-degenerate four-wave mixing Chemical Physics Letters. 470: 39-43. DOI: 10.1016/J.Cplett.2009.01.019  0.313
2009 Kleinekathöfer U, Pezeshki S, Chimerel C, Movileanu L, Winterhalter M. Ion Transport through OmpF in Molecular Dynamics Simulations and Experiments Biophysical Journal. 96. DOI: 10.1016/J.Bpj.2008.12.3496  0.359
2009 Schulz R, Vargiu AV, Collu F, Ceccarelli M, Kleinekathöfer U, Ruggerone P. Simulating Efflux Pumps: The Extrusion Mechanism of Substrates Biophysical Journal. 96. DOI: 10.1016/J.Bpj.2008.12.2856  0.347
2009 Kleinekathöfer U, Schulz R. Simulating Efflux Pumps: Opening of the Exit Duct TolC Biophysical Journal. 96. DOI: 10.1016/J.Bpj.2008.12.1344  0.352
2009 Liebers J, Scaria A, Materny A, Kleinekathöfer U. Ultrafast vibrational dynamics in higher electronic excited states of iodine Journal of Raman Spectroscopy. 40: 822-827. DOI: 10.1002/Jrs.2221  0.331
2008 Chimerel C, Movileanu L, Pezeshki S, Winterhalter M, Kleinekathöfer U. Transport at the nanoscale: temperature dependence of ion conductance. European Biophysics Journal : Ebj. 38: 121-5. PMID 18726094 DOI: 10.1007/S00249-008-0366-0  0.337
2008 Pezeshki S, Schreiber M, Kleinekathöfer U. Shaping femtosecond coherent anti-Stokes Raman spectra using optimal control theory. Physical Chemistry Chemical Physics : Pccp. 10: 2058-66. PMID 18688359 DOI: 10.1039/B714268D  0.327
2008 Li G, Welack S, Schreiber M, Kleinekathöfer U. Tailoring current flow patterns through molecular wires using shaped optical pulses Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075321  0.625
2008 Li GQ, Schreiber M, Kleinekathöfer U. Suppressing the current through molecular wires: comparison of two mechanisms New Journal of Physics. 10: 85005. DOI: 10.1088/1367-2630/10/8/085005  0.404
2008 Li G, Kleinekathöfer U, Schreiber M. Treatment of laser-field effects on a molecular wire and its coupling to the leads Journal of Luminescence. 128: 1078-1080. DOI: 10.1016/J.Jlumin.2007.11.053  0.612
2008 Liebers J, Kleinekathöfer U, May V. Sequences of ultrafast non-resonant multiphoton transitions in a three-electronic level molecule Chemical Physics. 347: 229-242. DOI: 10.1016/J.Chemphys.2007.09.045  0.363
2008 Li G, Schreiber M, Kleinekathöfer U. Time-dependent suppression of current through molecular junctions Physica Status Solidi B-Basic Solid State Physics. 245: 2720-2724. DOI: 10.1002/Pssb.200879862  0.649
2007 Schröder M, Schreiber M, Kleinekathöfer U. Reduced dynamics of coupled harmonic and anharmonic oscillators using higher-order perturbation theory. The Journal of Chemical Physics. 126: 114102. PMID 17381191 DOI: 10.1063/1.2538754  0.345
2007 Li G, Schreiber M, Kleinekathöfer U. Coherent laser control of the current through molecular junctions Europhysics Letters (Epl). 79: 27006. DOI: 10.1209/0295-5075/79/27006  0.633
2007 Schröder M, Schreiber M, Kleinekathöfer U. A time-dependent modified Redfield theory for absorption spectra applied to light-harvesting systems Journal of Luminescence. 125: 126-132. DOI: 10.1016/J.Jlumin.2006.08.086  0.333
2006 Schröder M, Kleinekathöfer U, Schreiber M. Calculation of absorption spectra for light-harvesting systems using non-Markovian approaches as well as modified Redfield theory. The Journal of Chemical Physics. 124: 084903. PMID 16512738 DOI: 10.1063/1.2171188  0.358
2006 Welack S, Schreiber M, Kleinekathöfer U. The influence of ultrafast laser pulses on electron transfer in molecular wires studied by a non-Markovian density-matrix approach. The Journal of Chemical Physics. 124: 044712. PMID 16460205 DOI: 10.1063/1.2162537  0.427
2006 Kleinekathöfer U, Li G, Welack S, Schreiber M. Switching the current through model molecular wires with Gaussian laser pulses Europhysics Letters. 75: 139-145. DOI: 10.1209/Epl/I2006-10074-0  0.618
2006 Welack S, Kleinekathöfer U, Schreiber M. Laser-driven molecular wires studied by a non-Markovian density matrix approach Journal of Luminescence. 119: 462-467. DOI: 10.1016/J.Jlumin.2006.01.035  0.404
2006 Kleinekathöfer U, Li G, Schreiber M. Density matrix theory for reductive electron transfer in DNA Journal of Luminescence. 119: 91-95. DOI: 10.1016/J.Jlumin.2005.12.042  0.597
2006 Kleinekathöfer U, Li GQ, Welack S, Schreiber M. Coherent destruction of the current through molecular wires using short laser pulses Physica Status Solidi (B) Basic Research. 243: 3775-3781. DOI: 10.1002/Pssb.200672134  0.632
2005 Kleinekathöfer U, Schröder M, Schreiber M. Absorption spectra for a model light-harvesting system using non-Markovian theories Journal of Luminescence. 112: 461-464. DOI: 10.1016/J.Jlumin.2004.09.074  0.33
2004 Kleinekathöfer U. Non-Markovian theories based on a decomposition of the spectral density. The Journal of Chemical Physics. 121: 2505-14. PMID 15281847 DOI: 10.1063/1.1770619  0.379
2004 Novikov A, Kleinekathöfer U, Schreiber M. Coherent-state path integral approach to the damped harmonic oscillator Journal of Physics a: Mathematical and General. 37: 3019-3040. DOI: 10.1088/0305-4470/37/8/013  0.339
2004 Schreiber M, Heřman P, Barvı́k I, Kondov I, Kleinekathöfer U. Non-Markovian effects in the anisotropy of fluorescence in LH2 units Journal of Luminescence. 108: 137-141. DOI: 10.1016/J.Jlumin.2004.01.022  0.319
2004 Novikov A, Kleinekathöfer U, Schreiber M. The mapping approach in the path integral formalism applied to curve-crossing systems Chemical Physics. 296: 149-158. DOI: 10.1016/J.Chemphys.2003.10.008  0.334
2003 Kondov I, Kleinekathöfer U, Schreiber M. Stochastic unraveling of Redfield master equations and its application to electron transfer problems The Journal of Chemical Physics. 119: 6635-6646. DOI: 10.1063/1.1605095  0.356
2002 Kleinekathöfer U, Kondov I, Schreiber M. Stochastic unraveling of time-local quantum master equations beyond the Lindblad class. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 66: 037701. PMID 12366307 DOI: 10.1103/Physreve.66.037701  0.334
2002 Damjanović A, Kosztin I, Kleinekathöfer U, Schulten K. Excitons in a photosynthetic light-harvesting system: a combined molecular dynamics, quantum chemistry, and polaron model study. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 65: 031919. PMID 11909121 DOI: 10.1103/Physreve.65.031919  0.418
2002 Mančal T, Kleinekathöfer U, May V. Femtosecond laser pulse control of electron transfer processes The Journal of Chemical Physics. 117: 636-646. DOI: 10.1063/1.1481856  0.366
2002 Heřman P, Kleinekathöfer U, Barvı́k I, Schreiber M. Influence of static and dynamic disorder on the anisotropy of emission in the ring antenna subunits of purple bacteria photosynthetic systems Chemical Physics. 275: 1-13. DOI: 10.1016/S0301-0104(01)00520-1  0.341
2001 Kleinekathöfer U, Kondov I, Schreiber M. Perturbative treatment of intercenter coupling in the framework of Redfield theory Chemical Physics. 268: 121-130. DOI: 10.1016/S0301-0104(01)00288-9  0.313
2001 Schreiber M, Kondov I, Kleinekathöfer U. A density matrix approach to photoinduced electron injection Journal of Luminescence. 94: 471-474. DOI: 10.1016/S0022-2313(01)00341-6  0.336
2001 Heřman P, Kleinekathöfer U, Barvı́k I, Schreiber M. Exciton scattering in light-harvesting systems of purple bacteria Journal of Luminescence. 94: 447-450. DOI: 10.1016/S0022-2313(01)00334-9  0.331
1999 Schreiber M, Kilin D, Kleinekathöfer U. Comparison of two models for bridge-assisted charge transfer Journal of Luminescence. 83: 235-240. DOI: 10.1016/S0022-2313(99)00104-0  0.348
1996 Johann C, Kleinekathöfer U, Tang K, Toennies J. Generalized Heitler-London theory with exchange energy by the surface integral method: an application to the alkali metal dimer cations Chemical Physics Letters. 257: 651-657. DOI: 10.1016/0009-2614(96)00602-1  0.301
1995 Kleinekathöfer U, Tang KT, Toennies JP, Yiu CL. Angular momentum coupling in the exchange energy of multielectron systems Journal of Chemical Physics. 103: 6617-6630. DOI: 10.1063/1.470391  0.309
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