Ochsenfeld, Christian - Ludwig-Maximilians-Universität München

个人简介

Studied chemistry at the University of Karlsruhe 1994 PhD, University of Karlsruhe 1995-1998 Postdoctoral research, UC Berkeley, USA 1998-2002 Liebig and Emmy Noether fellow, University of Mainz 2001 Offers for professor positions at the Universit

研究领域

Linear-scaling ab-initio methods for large systems: development and application Computation of molecular properties Intermolecular interactions

近期论文

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A.K.H. Weiss and C. Ochsenfeld "A Rigorous and Optimized Strategy for the Evaluation of the Boys Function Kernel in Molecular Electronic Structure Theory", J. Comp. Chem. in press (2015). J. Kussmann and C. Ochsenfeld "Pre-Selective Screening for Linear-Scaling Exact Exchange Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively-Parallel Calculations", J. Chem. Theory Comput. 11, 918 (2015). B. Maryasin, M. Olbrich, D. Trauner, C. Ochsenfeld "Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods", J. Chem. Theory Comput. 11, 1020 (2015). J. Kussmann, A. Lünser, M. Beer, C. Ochsenfeld, "A Reduced-scaling Density Matrix-based Method for the Computation of the Vibrational Hessian Matrix at the Self-Consistent Field Level", J. Chem. Phys. 142, 094101 (2015). K.-O. Feldmann, T. Wiegand, J. Ren, H. Eckert, J. Breternitz, M. F. Groh, U. Müller, M. Ruck, B. Maryasin, C. Ochsenfeld, O. Schön, K. Karaghiosoff, J. J. Weigand, "P3Se4+ - a binary phosphorus selenium cation", Chem. Eur. J. in press (2015). B. Doser, K. Sweidan, N. Kuhn, C. Ochsenfeld, "Unexpected Dimerization of 1,3-Dimethyl-5-Methylenebarbituric Acid Revealed by a Combined Experimental and Computational Study", J. Phys. Org. Chem. in press (2015). Y. Shao et al., "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", Mol. Phys. 113, 184 (2015). M. Maurer and C. Ochsenfeld, "Spin component-scaled second-order Møller-Plesset perturbation theory for calculating NMR shieldings", J. Chem. Theory Comput. 11, 37 (2015). R. Mera-Adasme, K. Sadeghian, D. Sundholm, C. Ochsenfeld, "The Effect of Including Torsional Parameters for Histidine-Metal Interactions in Classical Force Fields for Metalloproteins", J. Phys. Chem. B 118, 13106 (2014). E. Myers, E. Herrero-Gomez, I. Albrecht, J. Lachs, P. Mayer, M. Hanni, C. Ochsenfeld, D. Trauner, "Total Synthesis of the Proposed Structure of Trichodermatide A", J. Org. Chem. 79, 9812 (2014). S. A. Maurer, J. Kussmann and C. Ochsenfeld, "A Reduced Scaling J-Engine Based Reformulation of SOS-MP2 using Graphics Processing Units", J. Chem. Phys. 141, 051106 (2014). K. Sadeghian, D. Flaig, I. D. Blank, S. Schneider, R. Strasser, D. Stathis, M. Winnacker, T. Carell and C. Ochsenfeld, "Ribose-protonated DNA base-excision repair: a combined theoretical and experimental study", Angew. Chem. Int. Ed. 53, 10044 (2014). S. A. Maurer, L. Clin and C. Ochsenfeld, "Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems", J. Chem. Phys. 140, 22412 (2014). D. Flaig, M. Maurer, M. Hanni, K. Braunger, L. Kick, M. Thubauville, and C. Ochsenfeld, "Benchmarking hydrogen and carbon NMR chemical shifts at HF, DFT, and MP2 levels", J. Chem. Theory Comput. 10, 572 (2014). C.V. Sumowski, M. Hanni, S. Schweizer, and C. Ochsenfeld, "Sensitivity of Ab-Initio vs. Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides", J. Chem. Theory Comput. 10, 122 (2014). S. A. Maurer, M. Beer, D. S. Lambrecht, and C. Ochsenfeld, "Linear-Scaling Symmetry-Adapted Perturbation Theory with Scaled Dispersion", J. Chem. Phys. 139, 184104 (2013). S. Schiesser, T. Pfaffeneder, K. Sadeghian, B. Hackner, B. Steigenberger, A.S. Schröder, J. Steinbacher, G. Kashiwazaki, G. Höfner, K.T. Wanner, C. Ochsenfeld, and T. Carell, "Deamination, Oxidation, and C-C Bond Cleavage Reactivity of 5-Hydroxymethylcytosine, 5- Formylcytosine, and 5-Carboxycytosine", J. Am. Chem. Soc. 135, 14593 (2013). S. Dutt, C. Wilch, T. Gersthagen, P. Talibersky, K. Bravo-Rodriguez, M. Hanni, E. Sanchez-Garcia, C. Ochsenfeld, F.-G. Klärner, and T. Schrader, "Molecular Tweezers with Varying Anions - A Comparative Study", J. Org. Chem. 78, 6721 (2013). D. Flaig and C. Ochsenfeld, "An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics", Phys. Chem. Chem. Phys. 15, 9392 (2013). M. Maurer and C. Ochsenfeld, "A linear- and sublinear-scaling method for calculating NMR-shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory", J. Chem. Phys. 138, 174104 (2013).