Christian Ochsenfeld - Publications

Affiliations: 
Chemistry University of Munich, München, Bayern, Germany 
Area:
Theoretical chemistry
Website:
http://www.cup.uni-muenchen.de/pc/ochsenfeld/professor.html

108 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
2019 Peters LDM, Dietschreit JCB, Kussmann J, Ochsenfeld C. Calculating free energies from the vibrational density of states function: Validation and critical assessment. The Journal of Chemical Physics. 150: 194111. PMID 31117772 DOI: 10.1063/1.5079643  0.44
2019 Dietschreit JCB, Peters LDM, Kussmann J, Ochsenfeld C. Identifying Free Energy Hot-Spots in Molecular Transformations. The Journal of Physical Chemistry. A. PMID 30821451 DOI: 10.1021/acs.jpca.8b12309  0.44
2018 Laqua H, Kussmann J, Ochsenfeld C. An improved molecular partitioning scheme for numerical quadratures in density functional theory. The Journal of Chemical Physics. 149: 204111. PMID 30501270 DOI: 10.1063/1.5049435  0.44
2018 Laqua H, Kussmann J, Ochsenfeld C. Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals. Journal of Chemical Theory and Computation. PMID 29905484 DOI: 10.1021/acs.jctc.8b00062  0.44
2018 Laqua H, Kussmann J, Ochsenfeld C. Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization. The Journal of Chemical Physics. 148: 121101. PMID 29604811 DOI: 10.1063/1.5025334  0.44
2017 Peters LDM, Kussmann J, Ochsenfeld C. Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 29068678 DOI: 10.1021/acs.jctc.7b00937  0.44
2017 Kussmann J, Ochsenfeld C. Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods. Journal of Chemical Theory and Computation. PMID 28636392 DOI: 10.1021/acs.jctc.6b01166  0.44
2017 Kussmann J, Ochsenfeld C. Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units. Journal of Chemical Theory and Computation. PMID 28561575 DOI: 10.1021/acs.jctc.7b00515  0.44
2017 Beuerle M, Kussmann J, Ochsenfeld C. Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures. The Journal of Chemical Physics. 146: 144108. PMID 28411611 DOI: 10.1063/1.4978476  0.44
2017 Sundholm D, Rauhalahti M, Özcan N, Mera-Adasme R, Kussmann J, Luenser A, Ochsenfeld C. Nuclear magnetic shieldings of stacked aromatic and antiaromatic molecules. Journal of Chemical Theory and Computation. PMID 28287722 DOI: 10.1021/acs.jctc.6b01250  0.44
2016 Gauss J, Ochsenfeld C. Reinhart Ahlrichs (1940-2016). Angewandte Chemie (International Ed. in English). PMID 27981805 DOI: 10.1002/anie.201611596  0.48
2016 Luenser A, Kussmann J, Ochsenfeld C. Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations. The Journal of Chemical Physics. 145: 124103. PMID 27782636 DOI: 10.1063/1.4962260  0.44
2016 Schurkus HF, Ochsenfeld C. Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation. The Journal of Chemical Physics. 144: 031101. PMID 26801012 DOI: 10.1063/1.4939841  1
2015 Kussmann J, Ochsenfeld C. Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations. Journal of Chemical Theory and Computation. 11: 918-22. PMID 26579745 DOI: 10.1021/ct501189u  1
2015 Vyas VS, Haase F, Stegbauer L, Savasci G, Podjaski F, Ochsenfeld C, Lotsch BV. A tunable azine covalent organic framework platform for visible light-induced hydrogen generation. Nature Communications. 6: 8508. PMID 26419805 DOI: 10.1038/ncomms9508  1
2015 Koch MF, Harteis S, Blank ID, Pestel G, Tietze LF, Ochsenfeld C, Schneider S, Sieber SA. Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues. Angewandte Chemie (International Ed. in English). PMID 26373694 DOI: 10.1002/anie.201505749  1
2015 Sadeghian K, Ochsenfeld C. Unraveling the Base Excision Repair Mechanism of Human DNA Glycosylase. Journal of the American Chemical Society. 137: 9824-31. PMID 26226322 DOI: 10.1021/jacs.5b01449  1
2015 Blank ID, Sadeghian K, Ochsenfeld C. A base-independent repair mechanism for DNA glycosylase--no discrimination within the active site. Scientific Reports. 5: 10369. PMID 26013033 DOI: 10.1038/srep10369  1
2015 Weiss AK, Ochsenfeld C. A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory. Journal of Computational Chemistry. 36: 1390-8. PMID 25974205 DOI: 10.1002/jcc.23935  1
2015 Feldmann KO, Wiegand T, Ren J, Eckert H, Breternitz J, Groh MF, Müller U, Ruck M, Maryasin B, Ochsenfeld C, Schön O, Karaghiosoff K, Weigand JJ. [P3Se4](+): A Binary Phosphorus-Selenium Cation. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 9697-712. PMID 25960373 DOI: 10.1002/chem.201406476  1
2015 Feldmann KO, Wiegand T, Ren J, Eckert H, Breternitz J, Groh MF, Müller U, Ruck M, Maryasin B, Ochsenfeld C, Schön O, Karaghiosoff K, Weigand JJ. [P3 Se4 ](+) : A Binary Phosphorus Selenium Cation. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 9577. PMID 25872499 DOI: 10.1002/chem.201501071  1
2015 Kussmann J, Luenser A, Beer M, Ochsenfeld C. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level. The Journal of Chemical Physics. 142: 094101. PMID 25747055 DOI: 10.1063/1.4908131  1
2015 Siebler C, Maryasin B, Kuemin M, Erdmann RS, Rigling C, Grünenfelder C, Ochsenfeld C, Wennemers H. Importance of dipole moments and ambient polarity for the conformation of Xaa-Pro moieties - a combined experimental and theoretical study Chemical Science. 6: 6725-6730. DOI: 10.1039/c5sc02211h  1
2015 Maryasin B, Olbrich M, Trauner D, Ochsenfeld C. Calculated nuclear magnetic resonance spectra of polytwistane and related hydrocarbon nanorods Journal of Chemical Theory and Computation. 11: 1020-1026. DOI: 10.1021/ct5011505  1
2015 Maurer M, Ochsenfeld C. Spin component-scaled second-order Møller-Plesset perturbation theory for calculating NMR shieldings Journal of Chemical Theory and Computation. 11: 37-44. DOI: 10.1021/ct5007295  1
2015 Stegbauer L, Hahn MW, Jentys A, Savasci G, Ochsenfeld C, Lercher JA, Lotsch BV. Tunable Water and CO2 Sorption Properties in Isostructural Azine-Based Covalent Organic Frameworks through Polarity Engineering Chemistry of Materials. 27: 7874-7881. DOI: 10.1021/acs.chemmater.5b02151  1
2015 Doser B, Sweidan K, Kuhn N, Ochsenfeld C. Unexpected dimerization of 1,3-dimethyl-5-methylenebarbituric acid revealed by a combined experimental and computational study Journal of Physical Organic Chemistry. 28: 354-357. DOI: 10.1002/poc.3417  1
2015 Wiedemann EN, Mandl FA, Blank ID, Ochsenfeld C, Ofial AR, Sieber SA. Kinetic and Theoretical Studies of Beta-Lactone Reactivity - A Quantitative Scale for Biological Application Chempluschem. 80: 1673-1679. DOI: 10.1002/cplu.201500246  1
2014 Flaig D, Maurer M, Hanni M, Braunger K, Kick L, Thubauville M, Ochsenfeld C. Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels. Journal of Chemical Theory and Computation. 10: 572-8. PMID 26580033 DOI: 10.1021/ct400780f  1
2014 Sumowski CV, Hanni M, Schweizer S, Ochsenfeld C. Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides. Journal of Chemical Theory and Computation. 10: 122-33. PMID 26579896 DOI: 10.1021/ct400713t  1
2014 Mera-Adasme R, Sadeghian K, Sundholm D, Ochsenfeld C. Effect of including torsional parameters for histidine-metal interactions in classical force fields for metalloproteins. The Journal of Physical Chemistry. B. 118: 13106-11. PMID 25410708 DOI: 10.1021/jp5078906  1
2014 Myers E, Herrero-Gómez E, Albrecht I, Lachs J, Mayer P, Hanni M, Ochsenfeld C, Trauner D. Total synthesis of the proposed structure of trichodermatide A. The Journal of Organic Chemistry. 79: 9812-7. PMID 25166497 DOI: 10.1021/jo501206k  1
2014 Maurer SA, Kussmann J, Ochsenfeld C. Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units. The Journal of Chemical Physics. 141: 051106. PMID 25106563 DOI: 10.1063/1.4891797  1
2014 Sadeghian K, Flaig D, Blank ID, Schneider S, Strasser R, Stathis D, Winnacker M, Carell T, Ochsenfeld C. Ribose-protonated DNA base excision repair: a combined theoretical and experimental study. Angewandte Chemie (International Ed. in English). 53: 10044-8. PMID 25065673 DOI: 10.1002/anie.201403334  1
2014 Maurer SA, Clin L, Ochsenfeld C. Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems. The Journal of Chemical Physics. 140: 224112. PMID 24929379 DOI: 10.1063/1.4881144  1
2013 Maurer SA, Beer M, Lambrecht DS, Ochsenfeld C. Linear-scaling symmetry-adapted perturbation theory with scaled dispersion. The Journal of Chemical Physics. 139: 184104. PMID 24320251 DOI: 10.1063/1.4827297  1
2013 Schiesser S, Pfaffeneder T, Sadeghian K, Hackner B, Steigenberger B, Schröder AS, Steinbacher J, Kashiwazaki G, Höfner G, Wanner KT, Ochsenfeld C, Carell T. Deamination, oxidation, and C-C bond cleavage reactivity of 5-hydroxymethylcytosine, 5-formylcytosine, and 5-carboxycytosine. Journal of the American Chemical Society. 135: 14593-9. PMID 23980549 DOI: 10.1021/ja403229y  1
2013 Dutt S, Wilch C, Gersthagen T, Talbiersky P, Bravo-Rodriguez K, Hanni M, Sánchez-García E, Ochsenfeld C, Klärner FG, Schrader T. Molecular tweezers with varying anions: a comparative study. The Journal of Organic Chemistry. 78: 6721-34. PMID 23750919 DOI: 10.1021/jo4009673  1
2013 Flaig D, Ochsenfeld C. An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 15: 9392-6. PMID 23666498 DOI: 10.1039/c3cp50204j  1
2013 Maurer M, Ochsenfeld C. A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 138: 174104. PMID 23656111 DOI: 10.1063/1.4801084  1
2013 Kussmann J, Ochsenfeld C. Pre-selective screening for matrix elements in linear-scaling exact exchange calculations. The Journal of Chemical Physics. 138: 134114. PMID 23574215 DOI: 10.1063/1.4796441  1
2013 Maurer SA, Lambrecht DS, Kussmann J, Ochsenfeld C. Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory. The Journal of Chemical Physics. 138: 014101. PMID 23298022 DOI: 10.1063/1.4770502  1
2013 Kussmann J, Beer M, Ochsenfeld C. Linear-scaling self-consistent field methods for large molecules Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 614-636. DOI: 10.1002/wcms.1138  1
2012 Flaig D, Beer M, Ochsenfeld C. Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings. Journal of Chemical Theory and Computation. 8: 2260-71. PMID 26588959 DOI: 10.1021/ct300036s  1
2012 Lambrecht DS, Doser B, Ochsenfeld C. Erratum: "Rigorous integral screening for electron correlation methods" [J. Chem. Phys. 123, 184102 (2005)]. The Journal of Chemical Physics. 136: 149902. PMID 22502551 DOI: 10.1063/1.3693968  0.96
2012 Lambrecht DS, Ochsenfeld C. Erratum: "Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals" [J. Chem. Phys. 123, 184101 (2005)]. The Journal of Chemical Physics. 136: 149901. PMID 22502550 DOI: 10.1063/1.3693966  0.96
2012 Maurer SA, Lambrecht DS, Flaig D, Ochsenfeld C. Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds. The Journal of Chemical Physics. 136: 144107. PMID 22502501 DOI: 10.1063/1.3693908  1
2011 Beer M, Kussmann J, Ochsenfeld C. Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method. The Journal of Chemical Physics. 134: 074102. PMID 21341823 DOI: 10.1063/1.3526315  1
2010 Sumowski CV, Schmitt BB, Schweizer S, Ochsenfeld C. Quantum-chemical and combined quantum-chemical/molecular-mechanical studies on the stabilization of a twin arginine pair in adenovirus Ad11. Angewandte Chemie (International Ed. in English). 49: 9951-5. PMID 21089082 DOI: 10.1002/anie.201004022  1
2010 Kuemin M, Nagel YA, Schweizer S, Monnard FW, Ochsenfeld C, Wennemers H. Tuning the cis/trans conformer ratio of Xaa-Pro amide bonds by intramolecular hydrogen bonds: the effect on PPII helix stability. Angewandte Chemie (International Ed. in English). 49: 6324-7. PMID 20665611 DOI: 10.1002/anie.201001851  1
2010 Doser B, Zienau J, Clin L, Lambrecht DS, Ochsenfeld C. A linear-scaling MP2 method for large molecules by rigorous integral-screening criteria Zeitschrift Fur Physikalische Chemie. 224: 397-412. DOI: 10.1524/zpch.2010.6113  1
2010 Flaig D, Ochsenfeld C. Combining the advantages of semi-direct schemes and linear-scaling self-consistent field methods Molecular Physics. 108: 2725-2731. DOI: 10.1080/00268976.2010.523016  1
2010 Zienau J, Kussmann J, Ochsenfeld C. Quantum-chemical simulation of solid-state NMR spectra: The example of a molecular tweezer host-guest complex Molecular Physics. 108: 333-342. DOI: 10.1080/00268970903476647  1
2010 Berger R, Huh J, Kleinekathöfer U, Ochsenfeld C. Theoretical chemistry 2009 | Theoretische Chemie 2009 Nachrichten Aus Der Chemie. 58: 331-338. DOI: 10.1002/nadc.201068406  1
2009 Kuemin M, Schweizer S, Ochsenfeld C, Wennemers H. Effects of terminal functional groups on the stability of the polyproline II structure: a combined experimental and theoretical study. Journal of the American Chemical Society. 131: 15474-82. PMID 19791741 DOI: 10.1021/ja906466q  1
2009 Sumowski CV, Ochsenfeld C. A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems. The Journal of Physical Chemistry. A. 113: 11734-41. PMID 19585981 DOI: 10.1021/jp902876n  1
2009 Zienau J, Clin L, Doser B, Ochsenfeld C. Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 130: 204112. PMID 19485442 DOI: 10.1063/1.3142592  1
2009 Doser B, Lambrecht DS, Kussmann J, Ochsenfeld C. Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria. The Journal of Chemical Physics. 130: 064107. PMID 19222267 DOI: 10.1063/1.3072903  1
2009 Persson BD, Müller S, Reiter DM, Schmitt BB, Marttila M, Sumowski CV, Schweizer S, Scheu U, Ochsenfeld C, Arnberg N, Stehle T. An arginine switch in the species B adenovirus knob determines high-affinity engagement of cellular receptor CD46. Journal of Virology. 83: 673-86. PMID 18987134 DOI: 10.1128/JVI.01967-08  1
2009 Ochsenfeld C. Quantum chemistry for large molecules: Linear-scaling mean-field and correlated approaches Aip Conference Proceedings. 1108: 151-157. DOI: 10.1063/1.3117123  1
2009 Polkowska J, Bastkowski F, Schrader T, Klärner FG, Zienau J, Koziol F, Ochsenfeld C. A combined experimental and theoretical study of the pH-dependent binding mode of NAD+ by water-soluble molecular clips Journal of Physical Organic Chemistry. 22: 779-790. DOI: 10.1002/poc.1519  1
2008 Beer M, Ochsenfeld C. Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory. The Journal of Chemical Physics. 128: 221102. PMID 18553999 DOI: 10.1063/1.2940731  1
2008 Doser B, Lambrecht DS, Ochsenfeld C. Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory. Physical Chemistry Chemical Physics : Pccp. 10: 3335-44. PMID 18535715 DOI: 10.1039/b804110e  1
2008 Schweizer S, Doser B, Ochsenfeld C. An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 128: 154101. PMID 18433184 DOI: 10.1063/1.2906127  1
2008 Kussmann J, Ochsenfeld C. Linear-scaling fixed-node diffusion quantum Monte Carlo: accounting for the nodal information in a density matrix-based scheme. The Journal of Chemical Physics. 128: 134104. PMID 18397050 DOI: 10.1063/1.2884920  1
2008 Haug A, Schweizer S, Latteyer F, Casu MB, Peisert H, Ochsenfeld C, Chassé T. Thin-film properties of DNA and RNA bases: a combined experimental and theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 740-7. PMID 18383237 DOI: 10.1002/cphc.200700667  1
2008 Rzepecki P, Hochdörffer K, Schaller T, Zienau J, Harms K, Ochsenfeld C, Xie X, Schrader T. Hierarchical self-assembly of aminopyrazole peptides into nanorosettes in water. Journal of the American Chemical Society. 130: 586-91. PMID 18078338 DOI: 10.1021/ja0744807  1
2008 Schweizer S, Kussmann J, Doser B, Ochsenfeld C. Linear-scaling Cholesky decomposition. Journal of Computational Chemistry. 29: 1004-10. PMID 17999386 DOI: 10.1002/jcc.20862  1
2007 Kussmann J, Ochsenfeld C. A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels. The Journal of Chemical Physics. 127: 204103. PMID 18052415 DOI: 10.1063/1.2794033  1
2007 Zienau J, Kussmann J, Koziol F, Ochsenfeld C. Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts. Physical Chemistry Chemical Physics : Pccp. 9: 4552-62. PMID 17690781 DOI: 10.1039/b706045a  1
2007 Kussmann J, Ochsenfeld C. Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. The Journal of Chemical Physics. 127: 054103. PMID 17688330 DOI: 10.1063/1.2749509  1
2007 Pisula W, Tomović Z, Watson MD, Müllen K, Kussmann J, Ochsenfeld C, Metzroth T, Gauss J. Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: theory and experiment. The Journal of Physical Chemistry. B. 111: 7481-7. PMID 17555344 DOI: 10.1021/jp071167i  1
2007 Schaller T, Büchele UP, Klärner FG, Bläser D, Boese R, Brown SP, Spiess HW, Koziol F, Kussmann J, Ochsenfeld C. Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations. Journal of the American Chemical Society. 129: 1293-303. PMID 17263413 DOI: 10.1021/ja0666351  1
2007 Kussmann J, Ochsenfeld C. Adding electron-nuclear cusps to Gaussian basis functions for molecular quantum Monte Carlo calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.115115  1
2007 Kussmann J, Riede H, Ochsenfeld C. Density matrix-based variational quantum Monte Carlo providing an asymptotically linear scaling behavior for the local energy Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.165107  1
2007 Ochsenfeld C, Kussmann J, Lambrecht DS. Linear-scaling methods in quantum chemistry Reviews in Computational Chemistry. 23: 1-82.  1
2006 Sonntag LS, Schweizer S, Ochsenfeld C, Wennemers H. The "azido gauche effect"-implications for the conformation of azidoprolines. Journal of the American Chemical Society. 128: 14697-703. PMID 17090057 DOI: 10.1021/ja0654938  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  1
2006 Klärner FG, Kahlert B, Nellesen A, Zienau J, Ochsenfeld C, Schrader T. Molecular tweezer and clip in aqueous solution: unexpected self-assembly, powerful host-guest complex formation, quantum chemical 1H NMR shift calculation. Journal of the American Chemical Society. 128: 4831-41. PMID 16594720 DOI: 10.1021/ja058410g  1
2006 Kuhn N, Eichele K, Steimann M, Al-Sheikh A, Doser B, Ochsenfeld C. Hydrogen bonds with cyanide ions? The structures of 1,3-diisopropyl-4,5- dimethylimidazolium cyanide and 1-isopropyl-3,4,5-trimethylimidazolium cyanide | Wasserstoffbrückenbindungen mit cyanidionen? Die strukturen von 1,3-diisopropyl-4,5-dimethylimidazoliumcyanid und 1-isopropyl-3,4,5- trimethylimidazoliumcyanid Zeitschrift Fur Anorganische Und Allgemeine Chemie. 632: 2268-2275. DOI: 10.1002/zaac.200600157  1
2005 Lambrecht DS, Doser B, Ochsenfeld C. Rigorous integral screening for electron correlation methods. The Journal of Chemical Physics. 123: 184102. PMID 16292894 DOI: 10.1063/1.2079987  1
2005 Lambrecht DS, Ochsenfeld C. Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals. The Journal of Chemical Physics. 123: 184101. PMID 16292893 DOI: 10.1063/1.2079967  1
2005 Fokkens M, Jasper C, Schrader T, Koziol F, Ochsenfeld C, Polkowska J, Lobert M, Kahlert B, Klärner FG. Selective complexation of N-alkylpyridinium salts: binding of NAD+ in water. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 477-94. PMID 15565576 DOI: 10.1002/chem.200400603  1
2004 Ochsenfeld C, Kussmann J, Koziol F. Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method. Angewandte Chemie (International Ed. in English). 43: 4485-9. PMID 15317006 DOI: 10.1002/anie.200460336  1
2002 Ochsenfeld C, Koziol F, Brown SP, Schaller T, Seelbach UP, Klärner FG. A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments. Solid State Nuclear Magnetic Resonance. 22: 128-53. PMID 12469808 DOI: 10.1006/snmr.2002.0085  1
2002 Liang W, Shao Y, Ochsenfeld C, Bell AT, Head-Gordon M. Fast evaluation of a linear number of local exchange matrices Chemical Physics Letters. 358: 43-50. DOI: 10.1016/S0009-2614(02)00559-6  1
2001 Ochsenfeld C, Brown SP, Schnell I, Gauss J, Spiess HW. Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative. Journal of the American Chemical Society. 123: 2597-606. PMID 11456929 DOI: 10.1021/ja0021823  1
2001 Brown SP, Schaller T, Seelbach UP, Koziol F, Ochsenfeld C, Klärner FG, Spiess HW. Structure and Dynamics of the Host-Guest Complex of a Molecular Tweezer: Coupling Synthesis, Solid-State NMR, and Quantum-Chemical Calculations S.P.B. thanks the Alexander von Humboldt Foundation for a research fellowship. C.O. acknowledges financial support by a Liebig "Habilitation" fellowship from the Fonds der Chemischen Industrie (FCI). This work was supported by the Deutsche Forschungsgemeinschaft (SFB 452) and the FCI. We thank Dr. Ingo Schnell for his involvement in the early part of this project, Dr. Kay Saalwächter for advice concerning the heteronuclear experiment, and Dr. Ulrich Burkert for his help during the synthesis of the complex. Angewandte Chemie (International Ed. in English). 40: 717-720. PMID 11241601 DOI: 10.1002/1521-3773(20010216)40:4<717::AID-ANIE7170>3.0.CO;2-X  1
2000 Ochsenfeld C. An ab initio study of the relation between NMR chemical shifts and solid-state structures: Hexabenzocoronene derivatives Physical Chemistry Chemical Physics. 2: 2153-2159. DOI: 10.1039/b000174k  1
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. 21: 1532-1548.  1
2000 Ochsenfeld C. Linear scaling exchange gradients for Hartree-Fock and hybrid density functional theory Chemical Physics Letters. 327: 216-223.  1
1999 Ochsenfeld C, Kaiser RI, Lee YT, Head-Gordon M. Coupled-cluster ab initio investigation of singlet/triplet CH 2S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS/HSC Journal of Chemical Physics. 110: 9982-9988.  1
1999 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. Crossed-beam reaction of carbon atoms with sulfur containing molecules. I. Chemical dynamics of thioformyl (HCS X2A′) formation from reaction of C(3Pj) with hydrogen sulfide, H2S(X1A1) Journal of Chemical Physics. 110: 2391-2403.  1
1999 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. Neutral-neutral reactions in the interstellar medium. II. Isotope effects in the formation of linear and cyclic C3H and C3D radicals in interstellar environments Astrophysical Journal. 510: 784-788.  1
1998 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter. Science (New York, N.Y.). 279: 1181-4. PMID 9469802 DOI: 10.1126/science.279.5354.1181  1
1998 Ochsenfeld C, White CA, Head-Gordon M. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices Journal of Chemical Physics. 109: 1663-1669. DOI: 10.1063/1.476741  1
1998 Kaiser RI, Ochsenfeld C, Stranges D, Head-Gordon M, Lee YT. Combined crossed molecular beams and ab initio investigation of the formation of carbon-bearing molecules in the interstellar medium via neutral-neutral reactions Faraday Discussions. 109: 183-204.  1
1998 Habara H, Yamamoto S, Ochsenfeld C, Head-Gordon M, Kaiser RI, Lee YT. Fourier transform millimeter-wave spectroscopy of the HCS radical in the 2A′ ground electronic state Journal of Chemical Physics. 108: 8859-8863.  1
1998 Maslen PE, Ochsenfeld C, White CA, Lee MS, Head-Gordon M. Locality and sparsity of Ab initio one-particle density matrices and localized orbitals Journal of Physical Chemistry A. 102: 2215-2222.  1
1997 Ochsenfeld C, Head-Gordon M. A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme Chemical Physics Letters. 270: 399-405.  1
1997 Ochsenfeld C, Kaiser RI, Lee YT, Suits AG, Head-Gordon M. A coupled-cluster ab initio study of triplet C3H2 and the neutral-neutral reaction to interstellar C3H Journal of Chemical Physics. 106: 4141-4151.  1
1997 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (I-C3H; X 2Πj) and cyclopropynylidyne (c-C3H; X 2B2) formation from reaction off C(3Pj) with acetylene, C2H2(X 1Σg +) Journal of Chemical Physics. 106: 1729-1741.  1
1996 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. A combined experimental and theoretical study on the formation of interstellar C3H isomers. Science (New York, N.Y.). 274: 1508-11. PMID 8929407 DOI: 10.1126/science.274.5292.1508  1
1995 Ochsenfeld C, Gauss J, Ahlrichs R. An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+1Cln up to Na18Cl17 The Journal of Chemical Physics. 103: 7401-7407.  1
1994 Ochsenfeld C, Ahlrichs R. Excess-electron alkali halide clusters Kn+1Cln and Lin+1Fn: A theoretical study The Journal of Chemical Physics. 101: 5977-5986.  1
1992 Kölmel C, Ochsenfeld C, Ahlrichs R. An ab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines Theoretica Chimica Acta. 82: 271-284. DOI: 10.1007/BF01113258  1
1992 Ochsenfeld C, Ahlrichs R. An ab initio investigation of clusters NanCln The Journal of Chemical Physics. 97: 3487-3497.  1
1992 Weis P, Ochsenfeld C, Ahlrichs R, Kappes MM. Ab initio studies of small sodium-sodium halide clusters, Na nCln and NanCln-1 (n≤4) The Journal of Chemical Physics. 97: 2553-2560.  1
Show low-probability matches.