C. Ochsenfeld

发表

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Sub-stoichiometric 2D covalent organic frameworks from tri- and tetratopic linkers

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2019, Nature Communications.

Low-scaling first-order properties within second-order Møller-Plesset perturbation theory using Cholesky decomposed density matrices.

C. Ochsenfeld, Sigurd Vogler, M. Ludwig, 2017, The Journal of chemical physics.

Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems.

C. Ochsenfeld, S. Maurer, Lucien Clin, 2014, The Journal of chemical physics.

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory.

J. Kussmann, C. Ochsenfeld, D. Lambrecht, 2013, The Journal of chemical physics.

Linear‐Scaling Methods in Quantum Chemistry

J. Kussmann, C. Ochsenfeld, D. Lambrecht, 2007 .

An Arginine Switch in the Species B Adenovirus Knob Determines High-Affinity Engagement of Cellular Receptor CD46

Marko Marttila, Christian Ochsenfeld, Sabine Schweizer, 2008, Journal of Virology.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism.

C. Ochsenfeld, Matthias Beuerle, D. Graf, 2018, The Journal of chemical physics.

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric.

Christian Ochsenfeld, Henry F. Schurkus, Arne Luenser, 2017, Journal of chemical theory and computation.

Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory.

Christian Ochsenfeld, Bernd Doser, C. Ochsenfeld, 2009, The Journal of chemical physics.

Fourier transform millimeter-wave spectroscopy of the HCS radical in the 2A′ ground electronic state

M. Head‐Gordon, C. Ochsenfeld, Yuan-Pern Lee, 1998 .

Linear-scaling fixed-node diffusion quantum Monte Carlo: accounting for the nodal information in a density matrix-based scheme.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2008, The Journal of chemical physics.

Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides.

C. Ochsenfeld, Chris Vanessa Sumowski, S. Schweizer, 2014, Journal of chemical theory and computation.

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels.

C. Ochsenfeld, Marina Maurer, M. Hanni, 2014, Journal of chemical theory and computation.

Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

H. Schindelin, B. Engels, C. Ochsenfeld, 2020, Angewandte Chemie.

Theoretical investigations of the hydrogen bond in a tetraamido/diamino quaternized macrocycle

C. Ochsenfeld, K. Sadeghian, Phillip Johannes Taenzler, 2018, Molecular Physics.

A Dynamic Equilibrium of Three Hydrogen-Bond Conformers Explains the NMR Spectrum of the Active Site of Photoactive Yellow Protein.

C. Ochsenfeld, K. Sadeghian, Phillip Johannes Taenzler, 2016, Journal of chemical theory and computation.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2007, The Journal of chemical physics.

Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.

Christian Ochsenfeld, Matthias Beer, C. Ochsenfeld, 2008, The Journal of chemical physics.

A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory.

C. Ochsenfeld, Marina Maurer, 2013, The Journal of chemical physics.

Topochemical conversion of an imine- into a thiazole-linked covalent organic framework enabling real structure analysis

Asbjörn M. Burow, C. Ochsenfeld, S. Kaskel, 2018, Nature Communications.

Calculating free energies from the vibrational density of states function: Validation and critical assessment.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2019, The Journal of chemical physics.

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion.

C. Ochsenfeld, D. Lambrecht, S. Maurer, 2013, The Journal of chemical physics.

Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

J. Kussmann, C. Ochsenfeld, Arne Luenser, 2016, The Journal of chemical physics.

A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.

J. Kussmann, C. Ochsenfeld, Arne Luenser, 2015, The Journal of chemical physics.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry.

C. Ochsenfeld, Thomas-C. Jagau, T. H. Thompson, 2019, The Journal of chemical physics.

Quantum-Chemical Study of the Discrimination against dNTP in the Nucleotide Addition Reaction in the Active Site of RNA Polymerase II.

C. Ochsenfeld, Sven Roßbach, 2017, Journal of chemical theory and computation.

Gauge-origin dependence in electronic g-tensor calculations.

C. Ochsenfeld, Sigurd Vogler, Michael Glasbrenner, 2018, The Journal of chemical physics.

Exploiting Noncovalent Interactions in an Imine‐Based Covalent Organic Framework for Quercetin Delivery

I. Moudrakovski, C. Ochsenfeld, J. Spatz, 2016, Advanced materials.

Disorder and Linker Deficiency in Porphyrinic Zr-MOFs: Resolving the Zr8O6 Cluster Conundrum in PCN-221

C. Ochsenfeld, B. Lotsch, A. Schökel, 2020 .

An assessment of orbital energy corrections for the direct random phase approximation and explicit σ-functionals

J. Kussmann, C. Ochsenfeld, D. Graf, 2022, Molecular Physics.

Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method.

C. Ochsenfeld, Johannes C. B. Dietschreit, Andreas Hulm, 2022, The Journal of chemical physics.

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2020, The journal of physical chemistry letters.

Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2022, Journal of chemical theory and computation.

An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric.

J. Kussmann, C. Ochsenfeld, A. Dreuw, 2022, The Journal of chemical physics.

Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations.

C. Ochsenfeld, A. Stan, Beatriz von der Esch, 2022, Journal of chemical theory and computation.

From free-energy profiles to activation free energies.

C. Ochsenfeld, D. J. Diestler, Johannes C. B. Dietschreit, 2022, The Journal of chemical physics.

Total synthesis of the proposed structure of trichodermatide A.

D. Trauner, C. Ochsenfeld, P. Mayer, 2014, The Journal of organic chemistry.

An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics.

C. Ochsenfeld, D. Flaig, 2013, Physical chemistry chemical physics : PCCP.

Tailor‐Made Photoconductive Pyrene‐Based Covalent Organic Frameworks for Visible‐Light Driven Hydrogen Generation

C. Ochsenfeld, B. Lotsch, Tanmay Banerjee, 2018, Advanced Energy Materials.

Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units.

J. Kussmann, C. Ochsenfeld, Y. Lemke, 2022, Journal of chemical theory and computation.

Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation.

C. Ochsenfeld, H. Laqua, D. Graf, 2022, Journal of chemical theory and computation.

Combined crossed molecular beams and AB initio investigation of the formation of carbon-bearing molecules in the interstellar medium via neutral-neutral reactions

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1998 .

Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2017, Journal of chemical theory and computation.

Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition.

C. Ochsenfeld, Hongyan Sun, M. Jung, 2022, European journal of medicinal chemistry.

Structure Elucidation of a Melam-Melem Adduct by a Combined Approach of Synchrotron X-ray Diffraction and DFT Calculations.

Asbjörn M. Burow, W. Schnick, C. Ochsenfeld, 2019, Chemistry.

Amine-Linked Covalent Organic Frameworks as a Platform for Postsynthetic Structure Interconversion and Pore-Wall Modification

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2021, Journal of the American Chemical Society.

Neutral-Neutral Reactions in the Interstellar Medium. II. Isotope Effects in the Formation of Linear and Cyclic C3H and C3D Radicals in Interstellar Environments

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1999 .

A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Christian Ochsenfeld, Alexander K. H. Weiss, C. Ochsenfeld, 2015, J. Comput. Chem..

Amine-linked Covalent Organic Frameworks as a Powerful Platform for Post-Synthetic Modification: Structure Interconversion and Combined Linkage- and Pore-Wall-Modification

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2020 .

Kinetic and Theoretical Studies of Beta-Lactone Reactivity-A Quantitative Scale for Biological Application.

F. Mandl, S. Sieber, C. Ochsenfeld, 2015, ChemPlusChem.

Tuning the cis/trans conformer ratio of Xaa-Pro amide bonds by intramolecular hydrogen bonds: the effect on PPII helix stability.

C. Ochsenfeld, H. Wennemers, S. Schweizer, 2010, Angewandte Chemie.

Molecular tweezer and clip in aqueous solution: unexpected self-assembly, powerful host-guest complex formation, quantum chemical 1H NMR shift calculation.

Thomas Schrader, Christian Ochsenfeld, Anke Nellesen, 2006, Journal of the American Chemical Society.

Q‐Chem 2.0: a high‐performance ab initio electronic structure program package

Jon Baker, Manabu Oumi, Christian Ochsenfeld, 2000, J. Comput. Chem..

Molecular tweezers with varying anions: a comparative study.

C. Ochsenfeld, S. Dutt, T. Schrader, 2013, The Journal of organic chemistry.

Selective complexation of N-alkylpyridinium salts: binding of NAD+ in water.

C. Ochsenfeld, T. Schrader, J. Polkowska, 2005, Chemistry.

Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water

Christian Ochsenfeld, C. Ochsenfeld, B. Lotsch, 2019, Journal of the American Chemical Society.

Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: theory and experiment.

Jürgen Gauss, Jörg Kussmann, Christian Ochsenfeld, 2007, The journal of physical chemistry. B.

A tunable azine covalent organic framework platform for visible light-induced hydrogen generation

C. Ochsenfeld, B. Lotsch, Frederik Haase, 2015, Nature Communications.

[P3Se4](+): A Binary Phosphorus-Selenium Cation.

C. Ochsenfeld, H. Eckert, Jinjun Ren, 2015, Chemistry.

Effects of terminal functional groups on the stability of the polyproline II structure: a combined experimental and theoretical study.

C. Ochsenfeld, H. Wennemers, S. Schweizer, 2009, Journal of the American Chemical Society.

Structure and Dynamics of the Host–Guest Complex of a Molecular Tweezer: Coupling Synthesis, Solid-State NMR, and Quantum-Chemical Calculations

C. Ochsenfeld, H. Spiess, T. Schaller, 2001 .

Intermolecular (119)Sn,(31)P Through-Space Spin-Spin Coupling in a Solid Bivalent Tin Phosphido Complex.

C. Ochsenfeld, H. Schubert, Janet Arras, 2016, Inorganic chemistry.

Thin-film properties of DNA and RNA bases: a combined experimental and theoretical study.

M. Casu, C. Ochsenfeld, H. Peisert, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects

C. Ochsenfeld, Sigurd Vogler, Laurens D. M. Peters, 2020, Molecular Physics.

Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme.

C. Ochsenfeld, L. González, J. Nogueira, 2018, Journal of chemical theory and computation.

pH-Responsive Aminoproline-Containing Collagen Triple Helices.

C. Ochsenfeld, H. Wennemers, Roman S. Erdmann, 2017, Chemistry.

Morphology Control in 2D Carbon Nitrides: Impact of Particle Size on Optoelectronic Properties and Photocatalysis

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2021, Advanced Functional Materials.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Structural Insights into Poly(Heptazine Imides): A Light-Storing Carbon Nitride Material for Dark Photocatalysis

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2019, Chemistry of materials : a publication of the American Chemical Society.

Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations.

Jörg Kussmann, Christian Ochsenfeld, Frank-Gerrit Klärner, 2007, Journal of the American Chemical Society.

Structure-property-activity relationships in a pyridine containing azine-linked covalent organic framework for photocatalytic hydrogen evolution.

C. Ochsenfeld, B. Lotsch, Tanmay Banerjee, 2017, Faraday discussions.

Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

D. Trauner, C. Ochsenfeld, L. Allmendinger, 2020, Journal of the American Chemical Society.

Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (l-C3H;X 2Πj) and cyclopropynylidyne (c-C3H;X 2B2) formation from reaction of C(3Pj) with acetylene, C2H2(X 1Σg+)

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1997 .

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)

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1999 .

Coupled-cluster ab initio investigation of singlet/triplet CH2S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS/HSC

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1999 .

QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148.

C. Ochsenfeld, Sven Roßbach, E. Naydenova, 2019, Journal of chemical theory and computation.

Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase.

C. Ochsenfeld, Johannes C. B. Dietschreit, E. Naydenova, 2019, The journal of physical chemistry. B.

A COUPLED-CLUSTER AB INITIO STUDY OF TRIPLET C3H2 AND THE NEUTRAL-NEUTRAL REACTION TO INTERSTELLAR C3H

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1997 .

An ab initio study of alkali halide clusters with an alkali excess : M13X12, [M13X12]+, [M14X12]+, [M14X12]2+, and [M23X22]+

C. Ochsenfeld, R. Ahlrichs, 1995 .

A Combined Experimental and Theoretical Study on the Formation of Interstellar C3H Isomers

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1996, Science.

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

Kevin B. Moore, H. Schaefer, C. Ochsenfeld, 2017, Journal of chemical theory and computation.

The "azido gauche effect"-implications for the conformation of azidoprolines.

C. Ochsenfeld, Louis-Sebastian Sonntag, H. Wennemers, 2006, Journal of the American Chemical Society.

Interfacial Engineering for Improved Photocatalysis in a Charge Storing 2D Carbon Nitride: Melamine Functionalized Poly(heptazine imide)

Petra Rovó, M. Sitti, I. Moudrakovski, 2020, Advanced Energy Materials.

Identification of the subtype-selective Sirt5 inhibitor balsalazide through systematic SAR analysis and rationalization via theoretical investigations.

W. Sippl, C. Ochsenfeld, M. Jung, 2020, European journal of medicinal chemistry.

Deamination, oxidation, and C-C bond cleavage reactivity of 5-hydroxymethylcytosine, 5-formylcytosine, and 5-carboxycytosine.

K. Wanner, G. Höfner, T. Carell, 2013, Journal of the American Chemical Society.

Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition.

Q. Cui, J. Kussmann, C. Ochsenfeld, 2022, Journal of chemical theory and computation.

Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA.

Christian Ochsenfeld, C. Ochsenfeld, Sven Roßbach, 2017, Journal of chemical theory and computation.

Linear‐scaling self‐consistent field methods for large molecules

Jörg Kussmann, Christian Ochsenfeld, Matthias Beer, 2013 .

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings.

Christian Ochsenfeld, Matthias Beer, C. Ochsenfeld, 2012, Journal of chemical theory and computation.

A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems.

Christian Ochsenfeld, C. Ochsenfeld, Chris Vanessa Sumowski, 2009, The journal of physical chemistry. A.

Unraveling the Base Excision Repair Mechanism of Human DNA Glycosylase.

Christian Ochsenfeld, C. Ochsenfeld, K. Sadeghian, 2015, Journal of the American Chemical Society.

Ribose-protonated DNA base excision repair: a combined theoretical and experimental study.

S. Schneider, T. Carell, C. Ochsenfeld, 2014, Angewandte Chemie.

Q-Chem 2.0: a high-performance ab initio electronic structure program package

Weimin Zhang, Arieh Warshel, So Hirata, 2000, J. Comput. Chem..

Ab initio studies of small sodium–sodium halide clusters, NanCln and NanCln−1 (n≤4)

M. Kappes, C. Ochsenfeld, R. Ahlrichs, 1992 .

Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators.

C. Ochsenfeld, T. H. Thompson, 2017, The Journal of chemical physics.

Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds.

Christian Ochsenfeld, C. Ochsenfeld, D. Lambrecht, 2012, The Journal of chemical physics.

Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals.

Christian Ochsenfeld, C. Ochsenfeld, D. Lambrecht, 2005, The Journal of chemical physics.

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method.

C. Ochsenfeld, Gökcen Savasci, Matthias Beuerle, 2018, Journal of chemical theory and computation.

Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation.

Christian Ochsenfeld, C. Ochsenfeld, Henry F Schurkus, 2016, The Journal of chemical physics.

An ab initio treatment of the electronic absorption spectra of excess‐electron alkali halide clusters Nan+1Cln up to Na18Cl17

J. Gauss, C. Ochsenfeld, R. Ahlrichs, 1995 .

Benchmarking the Accuracy of the Direct Random Phase Approximation and σ-Functionals for NMR Shieldings.

C. Ochsenfeld, D. Graf, Michael Glasbrenner, 2021, Journal of chemical theory and computation.

Short-range second order screened exchange correction to RPA correlation energies.

Christian Ochsenfeld, Matthias Beuerle, C. Ochsenfeld, 2017, The Journal of chemical physics.

Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants

C. Ochsenfeld, F. Bangerter, Michael Glasbrenner, 2022, Journal of chemical theory and computation.

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

K. Kern, J. Kussmann, C. Ochsenfeld, 2023, The Journal of Physical Chemistry C.

Efficient Reduced-Scaling Second-Order Møller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric.

C. Ochsenfeld, D. Graf, Michael Glasbrenner, 2020, Journal of chemical theory and computation.

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria

Christian Ochsenfeld, Bernd Doser, Daniel S. Lambrecht, 2010 .

Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.

Jörg Kussmann, Christian Ochsenfeld, Bernd Doser, 2009, The Journal of chemical physics.

Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory.

Christian Ochsenfeld, Bernd Doser, C. Ochsenfeld, 2008, Physical chemistry chemical physics : PCCP.

Rigorous integral screening for electron correlation methods.

Christian Ochsenfeld, Bernd Doser, C. Ochsenfeld, 2005, The Journal of chemical physics.

Locality and Sparsity of Ab Initio One-Particle Density Matrices and Localized Orbitals

Christian Ochsenfeld, Martin Head-Gordon, Paul E. Maslen, 1998 .

Tunable Water and CO2 Sorption Properties in Isostructural Azine-Based Covalent Organic Frameworks through Polarity Engineering

C. Ochsenfeld, B. Lotsch, Gökcen Savasci, 2015 .

Ionothermal Synthesis of Imide‐Linked Covalent Organic Frameworks

C. Ochsenfeld, B. Lotsch, Johannes Maschita, 2020, Angewandte Chemie.

Rational Design of Covalent Cobaloxime–Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution

Petra Rovó, C. Ochsenfeld, B. Lotsch, 2020, Journal of the American Chemical Society.

H2 Evolution with Covalent Organic Framework Photocatalysts

C. Ochsenfeld, B. Lotsch, Tanmay Banerjee, 2018, ACS energy letters.

Efficient low-scaling computation of NMR shieldings at the second-order Møller–Plesset perturbation theory level with Cholesky-decomposed densities and an attenuated Coulomb metric

C. Ochsenfeld, Sigurd Vogler, Michael Glasbrenner, 2021, The Journal of Chemical Physics.

Spin component-scaled second-order Møller-Plesset perturbation theory for calculating NMR shieldings.

C. Ochsenfeld, Marina Maurer, 2015, Journal of chemical theory and computation.

Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2018, Journal of chemical theory and computation.

Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative.

J. Gauss, C. Ochsenfeld, H. Spiess, 2001, Journal of the American Chemical Society.

Calculation of NMR and EPR Parameters. Edited by Martin Kaupp, Michael Bühl and Vladimir G. Malkin.

C. Ochsenfeld, 2005 .

The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter.

M. Head‐Gordon, C. Ochsenfeld, R. Kaiser, 1998, Science.

Conductivity Mechanism in Ionic 2D Carbon Nitrides: From Hydrated Ion Motion to Enhanced Photocatalysis

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2021, Advanced materials.

A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation

C. Ochsenfeld, B. Lotsch, Tanmay Banerjee, 2021, Chemical science.

Single-Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts

C. Ochsenfeld, B. Lotsch, Tanmay Banerjee, 2017, Journal of the American Chemical Society.

Destabilization of the metal site as a hub for the pathogenic mechanism of five ALS-linked mutants of copper, zinc superoxide dismutase.

C. Ochsenfeld, Hannes Erdmann, Tomasz Berezniak, 2016, Metallomics : integrated biometal science.

Understanding disorder and linker deficiency in porphyrinic zirconium-based metal–organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221

C. Ochsenfeld, B. Lotsch, A. Schökel, 2021, Nature Communications.

Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level.

C. Ochsenfeld, Sigurd Vogler, Michael Glasbrenner, 2019, The Journal of chemical physics.

Quantum-chemical and combined quantum-chemical/molecular-mechanical studies on the stabilization of a twin arginine pair in adenovirus Ad11.

Christian Ochsenfeld, Sabine Schweizer, C. Ochsenfeld, 2010, Angewandte Chemie.

A Base-Independent Repair Mechanism for DNA Glycosylase—No Discrimination Within the Active Site

C. Ochsenfeld, K. Sadeghian, Iris D. Blank, 2015, Scientific Reports.

Linear‐scaling Cholesky decomposition

Jörg Kussmann, Christian Ochsenfeld, Bernd Doser, 2008, J. Comput. Chem..

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

J. Kussmann, C. Ochsenfeld, Jan Zienau, 2010 .

Excess‐electron alkali halide clusters Kn+1Cln and Lin+1Fn: A theoretical study

C. Ochsenfeld, R. Ahlrichs, 1994 .

An ab initio investigation of structure and energetics of clusters KnCln and LinFn

C. Ochsenfeld, R. Ahlrichs, 1994 .

Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.

Jörg Kussmann, Christian Ochsenfeld, Matthias Beer, 2011, The Journal of chemical physics.

Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2004, Angewandte Chemie.

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2020, Journal of chemical theory and computation.

A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments.

C. Ochsenfeld, T. Schaller, F. Klärner, 2002, Solid state nuclear magnetic resonance.

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

Christian Ochsenfeld, Martin Head-Gordon, M. Head‐Gordon, 1997 .

An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory.

Christian Ochsenfeld, Bernd Doser, Sabine Schweizer, 2008, The Journal of chemical physics.

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.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2007, The Journal of chemical physics.

Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts.

J. Kussmann, C. Ochsenfeld, Jan Zienau, 2007, Physical chemistry chemical physics : PCCP.

Density matrix-based variational quantum Monte Carlo providing an asymptotically linear scaling behavior for the local energy

Jörg Kussmann, Christian Ochsenfeld, Hella Riede, 2007 .

Fast evaluation of a linear number of local exchange matrices

M. Head‐Gordon, A. Bell, Y. Shao, 2002 .

Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory

Christian Ochsenfeld, C. Ochsenfeld, 2000 .

An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivatives

C. Ochsenfeld, 2000 .

Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices

Christian Ochsenfeld, Martin Head-Gordon, Christopher A. White, 1998 .

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.

Jörg Kussmann, Christian Ochsenfeld, Matthias Beuerle, 2017, The Journal of chemical physics.

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2015, Journal of chemical theory and computation.

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2013, The Journal of chemical physics.

Theoretical Treatment of Sodium Chloride Clusters

C. Ochsenfeld, R. Ahlrichs, 1992 .

An ab initio investigation of clusters NanCln

C. Ochsenfeld, R. Ahlrichs, 1992 .

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2017, Journal of chemical theory and computation.

Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods.

D. Trauner, C. Ochsenfeld, M. Olbrich, 2015, Journal of Chemical Theory and Computation.

Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals.

C. Ochsenfeld, T. H. Thompson, 2019, The Journal of chemical physics.

From free-energy profiles to activation free energies.

C. Ochsenfeld, D. J. Diestler, Johannes C. B. Dietschreit, 2022, The Journal of chemical physics.

How to obtain reaction free energies from free-energy profiles.

C. Ochsenfeld, D. J. Diestler, Johannes C. B. Dietschreit, 2022, The Journal of chemical physics.

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism.

C. Ochsenfeld, Matthias Beuerle, 2018, The Journal of chemical physics.

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

C. Ochsenfeld, R. Ahlrichs, C. Kölmel, 1992 .

Topochemical conversion of an imine- into a thiazole-linked covalent organic framework enabling real structure analysis

Asbjörn M. Burow, C. Ochsenfeld, S. Kaskel, 2018, Nature Communications.

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.

J. Kussmann, C. Ochsenfeld, D. Sundholm, 2017, Journal of chemical theory and computation.

Exponential averaging versus umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5.

C. Ochsenfeld, Johannes C. B. Dietschreit, Beatriz von der Esch, 2022, Physical chemistry chemical physics : PCCP.

Importance of dipole moments and ambient polarity for the conformation of Xaa–Pro moieties – a combined experimental and theoretical study† †Electronic supplementary information (ESI) available: Synthesis and analytical details of all compounds, details on the computational analysis. See DOI: 10.103

C. Ochsenfeld, H. Wennemers, Claudio Grünenfelder, 2015, Chemical science.

Postsynthetic Transformation of Imine- into Nitrone-Linked Covalent Organic Frameworks for Atmospheric Water Harvesting at Decreased Humidity

C. Ochsenfeld, Gökcen Savasci, B. Lotsch, 2023, Journal of the American Chemical Society.

Modular Assembly of Vibrationally and Electronically Coupled Rhenium Bipyridine Carbonyl Complexes on Silicon.

M. Stutzmann, I. Sharp, B. Nickel, 2021, Journal of the American Chemical Society.

CHAPTER 1 Linear-Scaling Methods in Quantum Chemistry

J. Kussmann, C. Ochsenfeld, D. Lambrecht, 2006 .

Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions.

Christian Ochsenfeld, Arne Luenser, C. Ochsenfeld, 2017, The Journal of chemical physics.

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2021, Journal of chemical theory and computation.

A range-separated generalized Kohn-Sham method including a long-range nonlocal random phase approximation correlation potential.

C. Ochsenfeld, D. Graf, 2020, The Journal of chemical physics.

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space.

C. Ochsenfeld, Matthias Beuerle, D. Graf, 2019, Journal of chemical theory and computation.

An improved molecular partitioning scheme for numerical quadratures in density functional theory.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2018, The Journal of chemical physics.

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.

S A Maurer, J Kussmann, C Ochsenfeld, 2014, The Journal of chemical physics.

Unexpected dimerization of 1,3‐dimethyl‐5‐methylenebarbituric acid revealed by a combined experimental and computational study

C. Ochsenfeld, B. Doser, K. Sweidan, 2015 .

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2019, Journal of chemical theory and computation.

RNA Oligomerisation without Added Catalyst from 2 ′ ,3 ′ ‑Cyclic Nucleotides by Drying at Air‑Water Interfaces

Florian M. Gartner, Petra Rovó, J. Šponer, 2022, ChemSystemsChem.

Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5.

Christian Ochsenfeld, Beatriz von der Esch, Johannes C B Dietschreit, 2019, Journal of chemical theory and computation.

Why Proline? Influence of Ring-Size on the Collagen Triple Helix.

C. Ochsenfeld, H. Wennemers, Johannes C. B. Dietschreit, 2020, Organic letters.

Molecular Insights into Carbon Dioxide Sorption in Hydrazone-Based Covalent Organic Frameworks with Tertiary Amine Moieties

Zachariah J. Berkson, C. Ochsenfeld, B. Lotsch, 2019, Chemistry of materials : a publication of the American Chemical Society.

Sub-stoichiometric 2D covalent organic frameworks from tri- and tetratopic linkers

I. Moudrakovski, C. Ochsenfeld, B. Lotsch, 2019, Nature Communications.

Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark.

C. Ochsenfeld, H. Laqua, D. Graf, 2020, Journal of chemical theory and computation.

A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes

C. Ochsenfeld, Gökcen Savasci, R. Berger, 2019, Journal of Molecular Modeling.

A combined experimental and theoretical study of the pH-dependent binding mode of NAD+ by water-soluble molecular clips

C. Ochsenfeld, T. Schrader, J. Polkowska, 2009 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Effect of including torsional parameters for histidine-metal interactions in classical force fields for metalloproteins.

C. Ochsenfeld, D. Sundholm, K. Sadeghian, 2014, The journal of physical chemistry. B.

A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S1-S0 transitions: Validation and application to azobenzene.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2020, The Journal of chemical physics.

Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics.

C. Ochsenfeld, Laurens D. M. Peters, Lena Sauerland, 2021, Journal of chemical theory and computation.

This paper is published as part of a PCCP Themed Issue on: Explicit-r12 Correlation Methods and Local Correlation Methods

G. Scuseria, J. Noga, S. Ten-no, 2008 .

Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.

Christian Ochsenfeld, Lutz F Tietze, S. Schneider, 2015, Angewandte Chemie.

Molecular tweezers with varying anions: a comparative study.

C. Ochsenfeld, S. Dutt, T. Schrader, 2013, The Journal of organic chemistry.

Deamination, oxidation, and C-C bond cleavage reactivity of 5-hydroxymethylcytosine, 5-formylcytosine, and 5-carboxycytosine.

K. Wanner, G. Höfner, T. Carell, 2013, Journal of the American Chemical Society.

Identifying Free Energy Hot-Spots in Molecular Transformations.

J. Kussmann, C. Ochsenfeld, Laurens D. M. Peters, 2019, The journal of physical chemistry. A.

Tuning the cis/trans conformer ratio of Xaa-Pro amide bonds by intramolecular hydrogen bonds: the effect on PPII helix stability.

C. Ochsenfeld, H. Wennemers, S. Schweizer, 2010, Angewandte Chemie.

Structure-property-activity relationships in a pyridine containing azine-linked covalent organic framework for photocatalytic hydrogen evolution.

C. Ochsenfeld, B. Lotsch, Tanmay Banerjee, 2017, Faraday discussions.

A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes

C. Ochsenfeld, Gökcen Savasci, R. Berger, 2019, Journal of Molecular Modeling.

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.

Jörg Kussmann, Christian Ochsenfeld, J. Kussmann, 2017, Journal of chemical theory and computation.

Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds.

C. Ochsenfeld, D. Lambrecht, S. Maurer, 2012, The Journal of chemical physics.

Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller-Plesset Perturbation Theory.

C. Ochsenfeld, F. Bangerter, Michael Glasbrenner, 2020, Journal of chemical theory and computation.

Effects of terminal functional groups on the stability of the polyproline II structure: a combined experimental and theoretical study.

C. Ochsenfeld, H. Wennemers, S. Schweizer, 2009, Journal of the American Chemical Society.

Analytical Second-Order Properties for the Random Phase Approximation: Nuclear Magnetic Resonance Shieldings.

C. Ochsenfeld, Viktoria Drontschenko, Felix H Bangerter, 2023, Journal of chemical theory and computation.

Improved Sampling of Adaptive Path Collective Variables by Stabilized Extended-System Dynamics

C. Ochsenfeld, Andreas Hulm, 2023, Journal of chemical theory and computation.

Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic.

J. Kussmann, C. Ochsenfeld, H. Laqua, 2021, The Journal of chemical physics.

QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling

J. Kussmann, C. Ochsenfeld, Johannes C. B. Dietschreit, 2024, bioRxiv.

Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term

C. Ochsenfeld, H. Laqua, L. Urban, 2024, Journal of chemical theory and computation.

Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics

C. Ochsenfeld, Andreas Hulm, Alexandra Stan-Bernhardt, 2024, ACS Central Science.

Systematic QM/MM Study for Predicting 31P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment

C. Ochsenfeld, Johannes C. B. Dietschreit, Mikhail Shein, 2024, Journal of Chemical Theory and Computation.

Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory.

C. Ochsenfeld, H. Laqua, L. Urban, 2022, Journal of chemical theory and computation.

A scaled explicitly correlated F12 correction to second-order Møller-Plesset perturbation theory.

C. Ochsenfeld, L. Urban, T. H. Thompson, 2021, The Journal of chemical physics.

Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA.

C. Ochsenfeld, Sven Roßbach, 2017, Journal of chemical theory and computation.