Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy

List of Publications

G. Savasci, M. Borges-Martinez, R. J. F. Berger, C. Ochsenfeld, R. Mera-Adasme
"A comparison of computational methodologies for the structural modelling of biologically-relevant zinc complexes",
J. Mol. Model., 25, 258 (2019).

H. Schlomberg, J. Kröger, G. Savasci, M. Terban, S. Bette, I. Moudrakovski, V. Duppel, F. Podjaski, R. Siegel, J. Senker, R. Dinnebier, C. Ochsenfeld, B. V. Lotsch
"Structural Insights into Poly(Heptazine Imides): A Light Storing Carbon Nitride Material for Dark Photocatalysis",
Chem. Mater., 31, 7478 (2019).

D. Graf, M. Beuerle, C. Ochsenfeld
"Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space",
J. Chem. Theory Comput., 15, 4468 (2019).

B. P. Biswal, H. A. Vignolo-Gonzalez, T. Banerjee, L. Grunenberg, G. Savasci, K. Gottschling, J. Nuss, C. Ochsenfeld, B. V. Lotsch
"Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water",
J. Am. Chem. Soc., 141, 11082 (2019).

E. Naydenova, S. Rossbach, C. Ochsenfeld
"QM/MM study of the uracil DNA glycosylase reaction mechanism: a competition between Asp145 and His148",
J. Chem. Theory Comput., 15, 4344 (2019).

T. Banerjee, F. Haase, S. Trenker, B. P. Biswal, G. Savasci, V. Duppel, I. Moudrakovski, C. Ochsenfeld, B. V. Lotsch
"'Sub-stoichiometric' 2D covalent organic frameworks from tri- and tetratopic linkers",
Nat. Commun., 10, 2689 (2019).

F. K. Kessler, A. M. Burow, G. Savasci, T. Rosenthal, P. Schultz, E. Wirnhier, O. Oeckler, C. Ochsenfeld, W. Schnick
"Structure elucidation of a melam-melem adduct by a combined approach of synchrotron X-ray diffraction and DFT calculations",
Chem. Eur. J., 25, 8415 (2019).

L. D. M. Peters, J. C. B. Dietschreit, J. Kussmann, C. Ochsenfeld
"Calculating free energies from the vibrational density of states function: validation and critical assessment",
J. Chem. Phys., 150, 194111 (2019).

E. Naydenova, J. C. B. Dietschreit, C. Ochsenfeld
"Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase",
J. Phys. Chem. B, 123, 4173 (2019).

J. C. B. Dietschreit, L. D. M. Peters, J. Kussmann, C. Ochsenfeld
"Identifying free energy hot-spots in molecular transformations",
J. Phys. Chem. A, 123, 2163 (2019).

K. Gottschling, L. Stegbauer, G. Savasci, N. A. Prisco, Z. J. Berkson, C. Ochsenfeld, B. F. Chmelka, B. V. Lotsch
"Molecular insights into carbon dioxide sorption in hydrazone-based covalent organic frameworks with tertiary amine moieties",
Chem. Mater., 31, 1946 (2019).

T. H. Thompson, C. Ochsenfeld
"Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals",
J. Chem. Phys., 150, 044101 (2019).

M. Glasbrenner, S. Vogler, C. Ochsenfeld
"Linear- and sublinear-scaling computation of electronic g-tensors at the density functional theory level",
J. Chem. Phys., 150, 024104 (2019) [Editor's Pick].

M. Beuerle, C. Ochsenfeld
"Low-Scaling Analytical Gradients for the Direct Random Phase Approximation using an Atomic Orbital Formalism",
J. Chem. Phys., 149, 244111 (2018).

H. Laqua, J. Kussmann, C. Ochsenfeld
"An improved molecular partitioning scheme for numerical quadratures in density functional theory",
J. Chem. Phys., 149, 204111 (2018).

P. J. Taenzler, K. Sadeghian, C. Ochsenfeld
"Theoretical investigations of the hydrogen bond in a tetraamido/diamino quaternized macrocycle",
Mol. Phys., 117, 1276-1286 (2018) (Dieter Cremer memorial issue).

J. Noguiera, S. Rossbach, C. Ochsenfeld, L. Gonzalez
"Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a three-layered QM/QM/MM ONIOM Scheme",
J. Chem. Theory Comput., 14, 4298 (2018).

H. Laqua, J. Kussmann, C. Ochsenfeld
"Efficient and Linear-Scaling Seminumerical Method for Local-Hybrid Density-Functionals",
J. Chem. Theory Comput., 14, 3451 (2018).

M. Glasbrenner, S. Vogler, C. Ochsenfeld
"Gauge-origin dependence in electronic g-tensor calculations",
J. Chem. Phys., 148, 214101 (2018).

M. Beuerle, D. Graf, H. F. Schurkus, C. Ochsenfeld
"Efficient Calculation of Beyond RPA Correlation Energies in the Dielectric Matrix Formalism",
J. Chem. Phys., 148, 204104 (2018).

L. Stegbauer, S. Zech, G. Savasci, T. Banerjee, F. Podjaski, K. Schwinghammer, C. Ochsenfeld, B. V. Lotsch
"Tailor-made photoconductive pyrene-based covalent organic frameworks for visible-light driven hydrogen generation",
Adv. Energy Mater., 8, 1703278 (2018).

S. Vogler, G. Savasci, M. Ludwig, C. Ochsenfeld
"Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller–Plesset Perturbation Theory",
J. Chem. Theory Comput., 14, 3014 (2018).

F. Haase, E. Troschke, G. Savasci, T. Banerjee, V. Duppel, S. Dörfler, M. Grundei, A. M. Burow, C. Ochsenfeld, S. Kaskel, B. V. Lotsch
"Topochemical conversion of an imine- into a thiazole-linked covalent organic framework enabling real-structure analysis",
Nat. Commun., 9, 2600 (2018).

D. Graf, M. Beuerle, H. F. Schurkus, A. Luenser, G. Savasci, C. Ochsenfeld
"Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method",
J. Chem. Theory Comput., 14, 2505 (2018).

H. Laqua, J. Kussmann, C. Ochsenfeld
"Density functional theory model for multi-reference systems based on the exact-exchange hole normalization",
J. Chem. Phys. (Communication), 148, 121101 (2018) [Editor's Pick and Editor's Choice 2018].

A. Kreppel, I. D. Blank, C. Ochsenfeld
"Base-independent DNA base-excision repair of 8-oxoguanine",
J. Am. Chem Soc., 140, 4522 (2018).

T. Banerjee, K. Gottschling, G. Savasci, C. Ochsenfeld, B. V. Lotsch
"H2 evolution with covalent organic framework photocatalysts: progress and perspectives",
ACS Energy Lett., 3, 400 (2018).

M. Beuerle, C. Ochsenfeld,
"Short-Range Second Order Screened Exchange Correction to RPA Correlation Energies",
J. Chem. Phys., 147, 204107 (2017).

T. Banerjee, F. Haase, G. Savasci, K. Gottschling, C. Ochsenfeld, B. Lotsch,
"Single Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-catalysts",
J. Am. Chem. Soc., 139, 16228 (2017).

L. D. M. Peters, J. Kussmann, C. Ochsenfeld,
"Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems",
J. Chem. Theory Comput., 13, 5479 (2017).

K. B. Moore, K. Sadeghian, C. D. Sherrill, C. Ochsenfeld, H. F. Schaefer,
"C−H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment",
J. Chem. Theory Comput., 13, 5379 (2017).

T. H. Thompson, C. Ochsenfeld,
"Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators",
J. Chem. Phys., 147, 144101 (2017).

S. Vogler, M. Ludwig, M. Maurer, C. Ochsenfeld,
"Low-scaling first-order properties within second-order Møller-Plesset perturbation theory using Cholesky decomposed density matrices",
J. Chem. Phys., 147, 024101 (2017).

J. Kussmann, C. Ochsenfeld,
"Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods",
J. Chem. Theory Comput., 13, 3153 (2017).

H. Schurkus, A. Luenser, C. Ochsenfeld,
"Almost Error-Free Resolution-of-the-Identity Correlation Methods By Null Space Removal Of The Particle-Hole Interactions",
J. Chem. Phys., 146, 211106 (2017).

J. Kussmann, C. Ochsenfeld,
"Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units",
J. Chem. Theory Comput., 13, 2712 (2017).

C. Siebler, J. Egli, B. Maryasin, R. S. Erdmann, C. Bergande, C. Ochsenfeld, H. Wennemers,
"pH-Responsive Aminoproline-Containing Collagen Triple Helices",
Chem. Eur. J., 23, 7938 (2017).

D. Sundholm, M. Rauhalahti, N. Özcan, R. Mera-Adasme, J. Kussmann, A. Luenser, C. Ochsenfeld,
"Nuclear magnetic shieldings of stacked aromatic and antiaromatic molecules",
J. Chem. Theory Comput., 13, 1952 (2017).

M. Beuerle, J. Kussmann, C. Ochsenfeld,
"Screening Methods for Linear-Scaling Short-Range Hybrid Calculations on CPU and GPU Architectures",
J. Chem. Phys., 146, 144108 (2017).

S. Rossbach, C. Ochsenfeld,
"Quantum-chemical study of the discrimination against dNTP in the nucleotide addition reaction in the active site of RNA Polymerase II",
J. Chem. Theory Comput., 13, 1699 (2017).

F. Haase, T. Banerjee, G. Savasci, C. Ochsenfeld, B. V. Lotsch,
"Structure-property-activity relationships in a pyridine containing azine-linked covalent organic framework for photocatalytic hydrogen evolution",
Farad. Discuss., 201, 247 (2017).

A. Luenser, H. F. Schurkus, C. Ochsenfeld,
"Vanishing Overhead Linear Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric",
J. Chem. Theory Comput., 13, 1647 (2017).

S. Rossbach, C. Ochsenfeld,
"Influence of coupling and embedding schemes on the QM size convergence in QM/MM approaches for the example of a proton transfer in DNA",
J. Chem. Theory Comput., 13, 1102 (2017).

R. Mera-Adasme, H. Erdmann, T. Berezniak, C. Ochsenfeld,
"Destabilization of the metal site as a hub for the pathogenic mechanism of five ALS-linked mutants of copper, zinc superoxide dismutase",
Metallomics, 8, 1141 (2016).

P. J. Taenzler, K. Sadeghian, C. Ochsenfeld,
"A dynamic equilibrium of three hydrogen-bond conformers explains the NMR spectrum of the active site of photoactive yellow protein",
J. Chem. Theory Comput., 12, 5170 (2016).

A. Luenser, J. Kussmann, C. Ochsenfeld,
"Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations",
J. Chem. Phys. 145, 124103 (2016).

V. S. Vyas, M. Vishwakarma, I. Moudrakovski, F. Haase, G. Savasci, C. Ochsenfeld, J. P. Spatz, B. V. Lotsch,
"Exploiting non-covalent interactions in an imine-covalent organic framework for quercetin delivery",
Adv. Mater. 28, 8749 (2016).

J. Arras, K. Eichele, B. Maryasin, H. Schubert, C. Ochsenfeld, L. Wesemann,
"Intermolecular 119Sn,31P through-space spin-spin coupling in a solid bivalent tin phosphido complex",
Inorg. Chem. 55, 4669 (2016).

H. F. Schurkus, C. Ochsenfeld,
"An Effective Linear-Scaling Atomic-Orbital Reformulation of the Random-Phase Approximation Using a Contracted Double-Laplace Transformation",
J. Chem. Phys. 144, 031101 (2016).

L. Stegbauer, M. W. Hahn, A. Jentys, G. Savasci, C. Ochsenfeld, J. A. Lercher, B. V. Lotsch,
"Tunable Water and CO2 Sorption Properties in Isostructural Azine-based Covalent Organic Frameworks through Polarity Engineering",
Chem. Mater. 27, 7874 (2015).

M. F. Koch, S. Harteis, I. D. Blank, G. Pestel, L. F. Tietze, C. Ochsenfeld, S. Schneider, S. A. Sieber,
"Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues",
Angew. Chem. Int. Ed. 54, 13550 (2015).

V. S. Vyas, F. Haase, L. Stegbauer, G. Savasci, F. Podjaski, C. Ochsenfeld, B.V. Lotsch,
"A tunable azine-covalent organic framework platform for light-induced hydrogen generation",
Nat. Commun. 6, 8508 (2015).

C. Siebler, B. Maryasin, M. Kuemin, R. S. Erdmann, C. Rigling, C. Grünenfelder, C. Ochsenfeld, H. Wennemers,
"Importance of Dipole Moments and Ambient Polarity for the Conformation of Xaa-Pro Moieties - A Combined Experimental and Theoretical Study",
Chemical Science, 6 , 6725 (2015).

K. Sadeghian, C. Ochsenfeld,
"Unraveling the base excision repair mechanism of human DNA glycosylase",
J. Am. Chem. Soc. 137, 9824 (2015).

E. N. Wiedemann, F. A. Mandl, I. D. Blank, C. Ochsenfeld, A. R. Ofial, S. A. Sieber,
"Kinetic and theoretical studies of beta-lactone reactivity - a quantitative scale for biological application",
ChemPlusChem, 80, 1673 (2015).

I. D. Blank, K. Sadeghian, C. Ochsenfeld,
"A Base-Independent Repair Mechanism for DNA Glycosylase - No Discrimination Within the Active Site",
Scientific Reports 5, 10369 (2015).

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. 36, 1390-1398 (2015).

J. Kussmann and C. Ochsenfeld
"Preselective 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. Luenser, 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. 21, 9577 (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. 28, 354-357 (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, 224112 (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).

J. Kussmann and C. Ochsenfeld,
"Pre-Selective Screening for Matrix Elements in Linear-Scaling Exact Exchange Calculations",
J. Chem. Phys. 138, 134114 (2013).

S. A. Maurer, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld,
"Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory",
J. Chem. Phys. 138, 014101 (2013).

J. Kussmann, M. Beer, and C. Ochsenfeld,
"Linear-Scaling Self-Consistent Field Methods for Large Molecules",
WIREs Comput Mol Sci 3, 614 (2013).

D. Flaig, M. Beer, and C. Ochsenfeld,
"Convergence of Electronic Structure with the Size of the QM region: Example of QM/MM NMR Shieldings",
J. Chem. Theory Comput. 8, 2260 (2012).

S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld,
"Distance-Dependent Schwarz Based Integral Estimates for Two-Electron Integrals - Reliable Tightness vs. Rigorous Upper Bounds",
J. Chem. Phys. 136, 144107 (2012).

M. Beer, J. Kussmann, and C. Ochsenfeld,
"Nuclei-Selected NMR Shielding Calculations: A Sublinear-Scaling Quantum-Chemical Method",
J. Chem. Phys. 134, 074102 (2011).

C. V. Sumowski, B. B. T. Schmitt, S. Schweizer, and C. Ochsenfeld,
"Quantum-Chemical and Combined Quantum-Chemical/Molecular-Mechanical Studies on the Stabilization of a Twin Arginine Pair in Adenovirus Ad11",
Angew. Chemie Int. Ed. 49, 9951 (2010); Angew. Chemie 122, 10147 (2010).

D. Flaig and C. Ochsenfeld,
"Combining the Advantages of Semi-Direct Schemes and Linear-Scaling Self-Consistent Field Methods",
Mol. Phys. 108, 2725 (2010); Special Issue 'MQM 2010'.

M. Kuemin, Y. A. Nagel, S. Schweizer, F. W. Monnard, C. Ochsenfeld, and H. Wennemers,
"Tuning the cis:trans Conformer Ratio of Xaa-Pro Amide Bonds by Intramolecular Hydrogen Bonds - Effect on the Stability of the PPII Helix",
Angew. Chemie 122 , 6468 (2010); Angew. Chemie Int. Ed. 49 , 6324 (2010).

C. Ochsenfeld,
"Quantenchemie fuer Molekuele mit 1000 und mehr Atomen",
Nachrichten aus der Chemie 58 , 331 (2010).

B. Doser, J. Zienau, L. Clin, D. Lambrecht, and C. Ochsenfeld,
"A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria",
Z. Phys. Chem. 224 , 397 (2010); Special Issue 'SPP 1145'.

J. Zienau, J. Kussmann, and C. Ochsenfeld,
"Quantum-Chemical Simulation of Solid-State NMR Spectra: The Example of a Molecular Tweezer Host-Guest Complex ",
Mol. Phys. 108 , 333 (2010); Special Issue in Honour of Professor Hans-Joachim Werner.

M. Kuemin, S. Schweizer, C. Ochsenfeld, and H. Wennemers,
"Effects of Terminal Functional Groups on the Stability of the Polyproline II Structure -- A Combined Experimental and Theoretical Study",
J. Am. Chem. Soc. 131 , 15474 (2009).

C. V. Sumowski and C. Ochsenfeld,
" A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems",
J. Phys. Chem. A 113 , 11734 (2009).

C. Ochsenfeld,
"Quantum Chemistry for Large Molecules: Linear-Scaling Mean-Field and Correlated Approaches",
AIP Conf. Proc. 1108 , 151-157 (2009).

J. Zienau, L. Clin, B. Doser, and C. Ochsenfeld,
"Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory",
J. Chem. Phys. 130 , 204112 (2009).

B. Doser, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld,
"Linear-Scaling Atomic Orbital-Based Second-Order Møller-Plesset Perturbation Theory by Rigorous Integral Screening Criteria",
J. Chem. Phys. 130 , 064107 (2009).

J. Polkowska, F. Bastkowski, T. Schrader, F.-G. Klärner, J. Zienau, F. Koziol, and C. Ochsenfeld,
"A Combined Experimental and Theoretical Study of the pH-Dependent Binding Mode of NAD+ by Water-Soluble Molecular Clips",
J. Phys. Org. Chem., 22 , 779 (2009).

B. D. Persson, S. Müller, D. M. Reiter, B. B. T. Schmitt, M. Marttila, C. V. Sumowski, S. Schweizer, U. Scheu, C. Ochsenfeld, N. Arnberg, and T. Stehle,
"An arginine switch in the adenovirus knob determines high-affinity engagement of the cellular receptor CD46",
J. Virol. 83 , 673-686 (2009).

M. Beer and C. Ochsenfeld,
"Efficient Linear-Scaling Calculation of Response Properties: Density Matrix-Based Laplace-Transformed Coupled-Perturbed Self-Consistent Field Theory",
J. Chem. Phys. 128 , 221102 (2008).

B. Doser, D. S. Lambrecht, and C. Ochsenfeld,
"Tighter Multipole-Based Integral Estimates and Parallel Implementation of Linear-Scaling AO-MP2 Theory",
Phys. Chem. Chem. Phys. 10 , 3335-3344 (2008); Special Issue 'Explicit-r12 correlation methods and local correlation methods'.

S. Schweizer, B. Doser, and C. Ochsenfeld,
"An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory",
J. Chem. Phys. 128 , 154101 (2008).

J. Kussmann and C. Ochsenfeld,
"Linear-Scaling Fixed-Node Diffusion Quantum Monte Carlo: Accounting for the Nodal Information in a Density Matrix-based Scheme",
J. Chem. Phys. 128 , 134104 (2008).

A. Haug, S. Schweizer, F. Latteyer, M. B. Casu, H. Peisert, C. Ochsenfeld, and T. Chassé,
"Thin-Film Properties of DNA and RNA Bases: A Combined Experimental and Theoretical Study",
Chem. Phys. Chem. 9 , 740-747 (2008).

P. Rzepecki, K. Hochdörffer, T. Schaller, J. Zienau, K. Harms, C. Ochsenfeld, X. Xie, and T. Schrader,
"Hierarchical Self-Assembly of Aminopyrazole Peptides into Nanorosettes in Water",
J. Am. Chem. Soc. 130 , 586-591 (2008).

S. Schweizer, J. Kussmann, B. Doser, and C. Ochsenfeld,
"Linear-Scaling Cholesky Decomposition",
J. Comput. Chem. 29 , 1004-1010 (2007).

J. Kussmann and C. Ochsenfeld,
"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",
J. Chem. Phys. 127 , 204103 (2007).

J. Kussmann and C. Ochsenfeld,
"Adding electron-nuclear cusps to Gaussian basis functions for molecular quantum Monte Carlo calculations",
Phys. Rev. B 76 , 115115 (2007).

J. Kussmann and C. Ochsenfeld,
"Linear-Scaling Method for Calculating Nuclear Magnetic Resonance Chemical Shifts Using Gauge-Including Atomic Orbitals within Hartree-Fock and Density-Functional Theory",
J. Chem. Phys. 127 , 054103 (2007).

J. Zienau, J. Kussmann, F. Koziol, and C. Ochsenfeld,
"Molecular Recognition in Molecular Tweezer Systems: Quantum-Chemical Calculation of NMR Chemical Shifts",
Phys. Chem. Chem. Phys 9 , 4552-4562 (2007); Special Issue 'Spectroscopic probes of molecular recognition' .

W. Pisula, Z. Tomovic, M. D. Watson, K. Müllen, J. Kussmann, C. Ochsenfeld, T. Metzroth, and J. Gauss,
"Helical Packing of Discotic Hexa-Phenyl Hexa-peri-hexabenzocoronenes: Theory and Experiment",
J. Phys. Chem. B 111 , 7481-7487 (2007).

J. Kussmann, H. Riede, and C. Ochsenfeld,
"Density Matrix-Based Variational Quantum Monte Carlo Providing an Asymptotically Linear-Scaling Behavior for the Local Energy",
Phys. Rev. B 75 , 165107 (2007).

C. Ochsenfeld, J. Kussmann, and D. S. Lambrecht,
"Linear-Scaling Methods in Quantum Chemistry",
In Reviews in Computational Chemistry , 23 , 1-82 VCH Publishers, New York (2007).

T. Schaller, U. P. Büchle, F.-G. Klärner, D. Bläser, S. P. Brown, H. W. Spiess, F. Koziol, J. Kussmann, and C. Ochsenfeld,
"The structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations and quantum chemical calculations",
J. Am. Chem. Soc. 129 , 1293-1303 (2007).

L.-S. Sonntag, S. Schweizer, C. Ochsenfeld, and H. Wennemers,
"The ''Azido Gauche Effect`` - Implications for the Conformation of Azidoprolines",
J. Am. Chem. Soc. 128 , 14697-14697 (2006).

N. Kuhn, K. Eichele, M. Steimann, A. Al-Sheikh, B. Doser, and C. Ochsenfeld,
"Hydrogen Bonds with Cyanide Ions? The Structures of 1,3 Diisopropyl-4,5-dimethyl-imidazolium Cyanide and 1-Isopropyl-3,4,5-trimethylimidazolium Cyanide",
Z. Anorg. Allg. Chemie 632 , 2268-2275 (2006).

Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown, A.T.B. Gilbert, L.V. Slipchenko, V. Levchenkoand D.P. O'Neill, R.A. Distasio Jr., R.C. Lochan, T. Wangand G.J.O. Beran, N.A. Besley, J.M., Herbert, C.Y. Linand T. Van Voorhis, S.H. Chien, A. Sodt, R.P. Steeleand V.A. Rassolov, P.E. Maslen, P.P. Korambath, R.D. Adamsonand B. Austin, J. Baker, E.F.C. Byrd, H. Dachsel, R.J. Doerksenand A. Dreuw, B.D. Dunietz, A.D. Dutoi, T.R. Furlaniand S.R. Gwaltney, A. Heyden, A.D. Dutoi, T.R. Furlaniand R.Z. Khalliulin, P. Klunzinger, A.M. Lee,, M.S. Lee, W. Liangand I. Lotan, N. Nair, B. Peters, E.I. Proynov, P.A. Pieniazekand Y.M. Rhee, J. Ritchie, E. Rosta, C.D. Sherrilland A.C. Simmonett, J.E. Subotnik, H.L. Woodcock IIIand W. Zhang, A.T. Bell, A.K. Chakraborty, D.M. Chipmanand F.J. Keil, A. Warshel, W.J. Hehre, H.F. Schaefer IIIand J. Kong, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon,
"Advances in methods and algorithms in a modern quantum chemistry program package",
Phys. Chem. Chem. Phys. 8 , 3172-3191 (2006).

F.-G. Klärner, B. Kahlert, A. Nellesen, J. Zienau, C. Ochsenfeld, and T. Schrader,
"Molecular Tweezer and Clip in Aqueous Solution: Unexpected Self-Assembly, Powerful Host-Guest Complex Formation, Quantum Chemical ^1H NMR Shift Calculation",
J. Am. Chem. Soc. 128 , 4831-4841 (2006).

D. S. Lambrecht, B. Doser, and C. Ochsenfeld,
"Rigorous Integral Screening for Electron Correlation Methods",
J. Chem. Phys. 123 , 184102 (2005).

D. S. Lambrecht and C. Ochsenfeld,
"Multipole-Based Integral Estimates for the Rigorous Description of Distance Dependence in Two-Electron Integrals",
J. Chem. Phys. 123 , 184101 (2005).

M. Fokkens, C. Jasper T. Schrader, F. Koziol, C. Ochsenfeld, J. Polkowska, M. Lobert, B. Kahlert, and F.-G. Klärner,
"Selective Complexation of N-Alkylpyridinium Salts -- Binding of NAD+ in Water",
Chem. Eur. J. 11 , 477-494 (2005).

C. Ochsenfeld, J. Kussmann, and F. Koziol,
"Ab-Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method",
Angew. Chemie Int. Ed. 43 , 4485-4489 (2004).

C. Ochsenfeld, F. Koziol, S.P. Brown, T. Schaller, U.P. Seelbach, and F.-G. Klärner,
"A Study of a Molecular Tweezer Host-Guest System by a Combination of Quantum-Chemical Calculations and Solid-State NMR Experiments",
Solid State Nucl. Magn. Reson. 22 , 128-153 (2002); Special Issue 'Solid State Nuclear Magnetic Resonance'.

W. Liang, Y. Shao, C. Ochsenfeld, A.T. Bell, and M. Head-Gordon,
"Linear Scaling Evaluation of Multiple Local Exchange Matrices",
Chem. Phys. Lett. 358 , 43-50 (2002).

S.P. Brown, T. Schaller, U.P. Seelbach, F. Koziol, C. Ochsenfeld, F.-G. Klärner, and H.W. Spiess,
"Structure and Dynamics of a Molecular Tweezer Host-Guest Complex: Coupling Synthesis, Solid-State NMR and Quantum Chemical Calculations",
Angew. Chemie Int. Ed. 40 , 717-720 (2001).

C. Ochsenfeld, S.P. Brown, I. Schnell, J. Gauss, and H.W. Spiess,
"Structure assignment in the solid state by coupling quantum chemical calculations and NMR experiments: columnar hexabenzocoronene derivatives",
J. Am. Chem. Soc. 123 , 2597-2606 (2001).

J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adamsand H. Daschel, W. Zhang, P.P. Korambath, C. Ochsenfeld, A.T.B. Gilbert, G.S. Keziora, D.R. Maurice, N. Nairand Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroskiand J. Baker, E.F.C. Byrd, T. v. Voorhis, M. Oumi, S. Hirataand C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnsonand P.M.W. Gill, M. Head-Gordon, and J.A. Pople,
"Q-Chem 2.0: A high performance ab initio electronic structure program package",
J. Comp. Chem. 21 , 1532-1548 (2000).

C. Ochsenfeld,
"Linear scaling exchange gradients for Hartree-Fock and hybrid Density Functional Theory",
Chem. Phys. Lett. 327 , 216-223 (2000).

C. Ochsenfeld,
"An ab initio study of the relation between NMR chemical shifts and solid state structures: hexabenzocoronene derivatives",
Phys. Chem. Chem. Phys. 2 , 2153-2159 (2000); Special Issue in Honour of Professor Reinhart Ahlrichs .

C. Ochsenfeld, R.I. Kaiser, Y.T. Lee, and M. Head-Gordon,
"Coupled-cluster ab initio investigation of singlet/triplet CH2S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS / HSC ",
J. Chem. Phys. 110 , 9982-9988 (1999).

R.I. Kaiser, C. Ochsenfeld, M. Head-Gordon, and Y.T. Lee,
"Crossed-beam reaction of carbon atoms with sulfur containing molecules I: Chemical dynamics of thioformyl (HCS ; X2Ac) formation from reaction of C(3Pj) with hydrogen sulfide, H2S (X1A1) ",
J. Chem. Phys. 110 , 2391-2403 (1999).

R.I. Kaiser, C. Ochsenfeld, M. Head-Gordon, and Y.T. Lee,
"Neutral-neutral reactions in the interstellar medium II: Isotope effects in the formation of linear and cyclic C3H and C3D radicals ininterstellar environments",
Astrophys. J. 510 , 784-788 (1999).

H. Habara, S. Yamamoto, C. Ochsenfeld, M. Head-Gordon, R.I. Kaiser, and Y.T. Lee,
"Fourier transform millimeter-wave spectroscopy of the HCS radical in the 2A' ground electronic state",
J. Chem. Phys. 108 , 8859-8863 (1998).

C. Ochsenfeld, C.A. White, and M. Head-Gordon,
"Linear and sub-linear scaling formation of Hartree-Fock type exchange matrices",
J. Chem. Phys. 109 , 1663-1669 (1998).

R.I. Kaiser, C. Ochsenfeld, D. Stranges, M. Head-Gordon, and Y.T. Lee,
"A combined crossed molecular beams and ab initio investigation on the formation of carbon-bearing molecules in the ISM via neutral-neutral reactions",
Faraday Discussions 109 , 183-204 (1998).

R.I. Kaiser, C. Ochsenfeld, M. Head-Gordon, and Y.T. Lee,
"The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter",
Science 279 , 1181-1184 (1998).

P.E. Maslen, C. Ochsenfeld, C.A. White, M.S. Lee, and M. Head-Gordon,
"Locality and sparsity of ab initio one-particle density matrices and localized orbitals",
J. Phys. Chem. A 102 , 2215-2222 (1998).

R.I. Kaiser, C. Ochsenfeld, M. Head-Gordon, Y.T. Lee, and A.G. Suits,
"Crossed-beam reaction of carbon atoms with hydrocarbon molecules III: Chemical dynamics of propynylidyne (l-C3H ; X2 Pj) and cyclopropynylidyne (c-C3H ; X2 B2) formation from reaction of C(3Pj) withacetylene, C2H2 (X1Sg+) ",
J. Chem. Phys. 106 , 1729-1741 (1997).

C. Ochsenfeld, R.I. Kaiser, Y.T. Lee, A.G. Suits, and M. Head-Gordon,
"A Coupled-Cluster ab initio study of triplet C3H2 and the neutral-neutral reaction to interstellar C3H ",
J. Chem. Phys. 106 , 4141-4151 (1997).

C. Ochsenfeld and M. Head-Gordon,
"A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme",
Chem. Phys. Lett. 270 , 399-405 (1997).

R.I. Kaiser, C. Ochsenfeld, M. Head-Gordon, Y.T. Lee, and A.G. Suits,
"A combined experimental and theoretical study on the formation of interstellar C3H isomers",
Science 274 , 1508-1511 (1996).

C. Ochsenfeld and R. Ahlrichs,
"An ab initio study of alkali halide clusters with an alkali excess: M13X12 , [M13X12]+ , [M14X12]+ , [M14X12]2+ and [M23X22]+ ",
Ber. Bunsenges. Phys. Chem. 99 , 1191-1196 (1995).

C. Ochsenfeld, J. Gauss, and R. Ahlrichs,
"An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+lCln up to Na18Cl17 ",
J. Chem. Phys. 103 , 7401-7407 (1995).

C. Ochsenfeld and R. Ahlrichs,
"Excess-electron alkali halide clusters Kn+lCln and Lin+lFn . A theoretical study",
J. Chem. Phys. 101 , 5977-5986 (1994).

C. Ochsenfeld and R. Ahlrichs,
"An ab initio investigation of structure and energetics of clusters KnCln and LinFn ",
Ber. Bunsenges. Phys. Chem. 98 , 34-47 (1994).

R. Ahlrichs and C. Ochsenfeld,
"Theoretical treatment of sodium chloride clusters",
Ber. Bunsenges. Phys. Chem. 96 , 1287-1294 (1992).

C. Ochsenfeld and R. Ahlrichs,
"An ab initio investigation of clusters NanCln ",
J. Chem. Phys. 97 , 3487-3497 (1992).

P. Weis, C. Ochsenfeld, R. Ahlrichs, and M. Kappes,
"Ab initio studies of small sodium-sodium halide clusters, NanCln and NanCln-l n le 4 ",
J. Chem. Phys. 97 , 2553-2560 (1992).

C. Kolmel, C. Ochsenfeld, and R. Ahlrichs,
"An ab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines",
Theor. Chim. Acta 82 , 271-284 (1992).