Christian Ochsenfeld (C Ochsenfeld)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 74

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Journal of the American Chemical Society

Physical chemistry chemical physics : PCCP

Ludwig-Maximilians-Universitat Munchen

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Ludwig-Maximilians-Universitat Munchen

Germany

Professor :: Chemistry

Publications

Lars Urban, Henryk Laqua, Travis H Thompson, Christian Ochsenfeld
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. Journal of chemical theory and computation 20 (9) (2024)
Martin T Peschel, Jörg Kussmann, Christian Ochsenfeld, Regina de Vivie-Riedle
Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent. Physical chemistry chemical physics : PCCP (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Lars Urban, Henryk Laqua, Travis H Thompson, Christian Ochsenfeld
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. Journal of chemical theory and computation (2024)
Maximilian C Pöverlein, Andreas Hulm, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld, Ville R I Kaila
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Journal of chemical theory and computation 20 (13) (2024)
Lars Urban, Henryk Laqua, Travis H Thompson, Christian Ochsenfeld
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. Journal of chemical theory and computation 20 (9) (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation (2024)
Alexandra Stan, Liubov Glinkina, Andreas Hulm, Christian Ochsenfeld
Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics. ACS central science 10 (2) (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Lars Urban, Henryk Laqua, Travis H Thompson, Christian Ochsenfeld
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. Journal of chemical theory and computation 20 (9) (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Viktoria Drontschenko, Christian Ochsenfeld
Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random Phase Approximation Using Cholesky-Decomposed Densities and an Attenuated Coulomb Metric. The journal of physical chemistry. A (2024)
Alexandra Stan, Liubov Glinkina, Andreas Hulm, Christian Ochsenfeld
Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics. ACS central science 10 (2) (2024)
Maximilian C Pöverlein, Andreas Hulm, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld, Ville R I Kaila
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Journal of chemical theory and computation (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
M A Ambroise, F Sacchetta, Daniel Graf, Christian Ochsenfeld, Andreas Dreuw
Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation. The Journal of chemical physics 158 (12) (2023)
Viktoria Drontschenko, Felix H Bangerter, Christian Ochsenfeld
Analytical Second-Order Properties for the Random Phase Approximation: Nuclear Magnetic Resonance Shieldings. Journal of chemical theory and computation (2023)
Andreas Hulm, Christian Ochsenfeld
Improved Sampling of Adaptive Path Collective Variables by Stabilized Extended-System Dynamics. Journal of chemical theory and computation (2023)
Felix H Bangerter, Michael Glasbrenner, Christian Ochsenfeld
Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants. Journal of chemical theory and computation 18 (9) (2022)
Andreas Hulm, Johannes C B Dietschreit, Christian Ochsenfeld
Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method. The Journal of chemical physics 157 (2) (2022)
Y Lemke, Jörg Kussmann, Christian Ochsenfeld
Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units. Journal of chemical theory and computation 18 (7) (2022)
Henryk Laqua, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units. Journal of chemical theory and computation 18 (10) (2022)
Johannes C B Dietschreit, Beatriz von der Esch, Christian Ochsenfeld
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. Physical chemistry chemical physics : PCCP 24 (13) (2022)
Lars Urban, Henryk Laqua, Christian Ochsenfeld
Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory. Journal of chemical theory and computation 18 (7) (2022)
Alexandra Stan, Beatriz von der Esch, Christian Ochsenfeld
Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations. Journal of chemical theory and computation 18 (11) (2022)
Viktoria Drontschenko, Daniel Graf, Henryk Laqua, Christian Ochsenfeld
Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation. Journal of chemical theory and computation (2022)
Stefan Trenker, Lars Grunenberg, Tanmay Banerjee, Gökcen Savasci, Laura M Poller, Katharina I M Muggli, Frederik Haase, Christian Ochsenfeld, Bettina V Lotsch
A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation. Chemical science 12 (45) (2021)
Michael Glasbrenner, Sigurd Vogler, Christian Ochsenfeld
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. The Journal of chemical physics 155 (22) (2021)
Lars Grunenberg, Gökcen Savasci, Maxwell W Terban, Viola Duppel, Igor L Moudrakovski, Martin Etter, Robert E Dinnebier, Christian Ochsenfeld, Bettina V Lotsch
Amine-Linked Covalent Organic Frameworks as a Platform for Postsynthetic Structure Interconversion and Pore-Wall Modification. Journal of the American Chemical Society 143 (9) (2021)
Beatriz von der Esch, Laurens D M Peters, Lena Sauerland, Christian Ochsenfeld
Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics. Journal of chemical theory and computation 17 (2) (2021)
Michael Glasbrenner, Daniel Graf, Christian Ochsenfeld
Benchmarking the Accuracy of the Direct Random Phase Approximation and σ-Functionals for NMR Shieldings. Journal of chemical theory and computation 18 (1) (2021)
Jörg Kussmann, Henryk Laqua, Christian Ochsenfeld
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units. Journal of chemical theory and computation 17 (3) (2021)
Julia Kröger, Filip Podjaski, Gökcen Savasci, Igor L Moudrakovski, Alberto Jiménez-Solano, Maxwell W Terban, Sebastian Bette, Viola Duppel, Markus Joos, Alessandro Senocrate, Robert E Dinnebier, Christian Ochsenfeld, Bettina V Lotsch
Conductivity mechanism in ionic 2D carbon nitrides: from hydrated ion motion to enhanced photocatalysis. Advanced materials (Deerfield Beach, Fla.) (2021)
Viktoria Drontschenko, Daniel Graf, Henryk Laqua, Christian Ochsenfeld
Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy. Journal of chemical theory and computation 17 (9) (2021)
David B Konrad, Gökcen Savasci, Lars Allmendinger, Dirk H Trauner, Christian Ochsenfeld, Ahmed M Ali
Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene. Journal of the American Chemical Society 142 (14) (2020)
Andrea Kreppel, Daniel Graf, Henryk Laqua, Christian Ochsenfeld
Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark. Journal of chemical theory and computation 16 (5) (2020)
Andrea Kreppel, Christian Ochsenfeld
The Enzymatic Decarboxylation Mechanism of 5-Carboxy Uracil: A Comprehensive Quantum Chemical Study. Journal of chemical theory and computation 17 (1) (2020)
Johannes C B Dietschreit, Annika Wagner, T Anh Le, Philipp Klein, Hermann Schindelin, Jason Sirleaf, Bernd Engels, Ute A Hellmich, Christian Ochsenfeld
Predicting 19 F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase-Inhibitor Complex. Angewandte Chemie (International ed. in English) 59 (31) (2020)
Felix H Bangerter, Michael Glasbrenner, Christian Ochsenfeld
Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller-Plesset Perturbation Theory. Journal of chemical theory and computation 17 (1) (2020)
Henryk Laqua, Travis H Thompson, Jörg Kussmann, Christian Ochsenfeld
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units. Journal of chemical theory and computation 16 (3) (2020)
Kerstin Gottschling, Gökcen Savasci, Hugo Vignolo-González, Sandra Schmidt, Philipp Mauker, Tanmay Banerjee, Petra Rovó, Christian Ochsenfeld, Bettina V Lotsch
Rational Design of Covalent Cobaloxime-Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution. Journal of the American Chemical Society 142 (28) (2020)
Michael Glasbrenner, Daniel Graf, Christian Ochsenfeld
Efficient Reduced-Scaling Second-Order Møller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric. Journal of chemical theory and computation 16 (11) (2020)
Laurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. The journal of physical chemistry letters 11 (10) (2020)
Johannes Maschita, Tanmay Banerjee, Gökcen Savasci, Frederik Haase, Christian Ochsenfeld, Bettina V Lotsch
Ionothermal Synthesis of Imide-Linked Covalent Organic Frameworks. Angewandte Chemie (International ed. in English) 59 (36) (2020)
Eli Naydenova, Sven Roßbach, Christian Ochsenfeld
QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148. Journal of chemical theory and computation 15 (8) (2019)
Laurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors. Journal of chemical theory and computation 15 (12) (2019)
Daniel Graf, Matthias Beuerle, Christian Ochsenfeld
Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space. Journal of chemical theory and computation 15 (8) (2019)
Johannes C B Dietschreit, Laurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
Identifying Free Energy Hot-Spots in Molecular Transformations. The journal of physical chemistry. A 123 (10) (2019)
Travis H Thompson, Christian Ochsenfeld, Thomas-Christian Jagau
A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry. The Journal of chemical physics 151 (18) (2019)
Eli Naydenova, Johannes C B Dietschreit, Christian Ochsenfeld
Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase. The journal of physical chemistry. B 123 (19) (2019)
Beatriz von der Esch, Johannes C B Dietschreit, Laurens D M Peters, Christian Ochsenfeld
Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5. Journal of chemical theory and computation 15 (12) (2019)
Travis H Thompson, Christian Ochsenfeld
Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals. The Journal of chemical physics 150 (4) (2019)
Michael Glasbrenner, Sigurd Vogler, Christian Ochsenfeld
Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level. The Journal of chemical physics 150 (2) (2019)
Fabian K Kessler, Asbjörn M Burow, Gökcen Savasci, Tobias Rosenthal, Peter Schultz, Eva Wirnhier, Oliver Oeckler, Christian Ochsenfeld, Wolfgang Schnick
Structure Elucidation of a Melam-Melem Adduct by a Combined Approach of Synchrotron X-ray Diffraction and DFT Calculations. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (35) (2019)
Matthias Beuerle, Christian Ochsenfeld
Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism. The Journal of chemical physics 149 (24) (2019)
Bishnu P Biswal, Hugo A Vignolo-González, Tanmay Banerjee, Lars Grunenberg, Gökcen Savasci, Kerstin Gottschling, Jürgen Nuss, Christian Ochsenfeld, Bettina V Lotsch
Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water. Journal of the American Chemical Society 141 (28) (2019)
Daniel Graf, Matthias Beuerle, Henry F Schurkus, Arne Luenser, Gökcen Savasci, Christian Ochsenfeld
Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method. Journal of chemical theory and computation 14 (5) (2018)
Henryk Laqua, Jörg Kussmann, Christian Ochsenfeld
Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals. Journal of chemical theory and computation 14 (7) (2018)
Sigurd Vogler, Gökcen Savasci, Martin Ludwig, Christian Ochsenfeld
Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller-Plesset Perturbation Theory. Journal of chemical theory and computation 14 (6) (2018)
Matthias Beuerle, Daniel Graf, Henry F Schurkus, Christian Ochsenfeld
Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism. The Journal of chemical physics 148 (20) (2018)
Michael Glasbrenner, Sigurd Vogler, Christian Ochsenfeld
Gauge-origin dependence in electronic g-tensor calculations. The Journal of chemical physics 148 (21) (2018)
Henryk Laqua, Jörg Kussmann, Christian Ochsenfeld
An improved molecular partitioning scheme for numerical quadratures in density functional theory. The Journal of chemical physics 149 (20) (2018)
Henryk Laqua, Jörg Kussmann, Christian Ochsenfeld
Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization. The Journal of chemical physics 148 (12) (2018)
Andrea Kreppel, Iris D Blank, Christian Ochsenfeld
Base-Independent DNA Base-Excision Repair of 8-Oxoguanine. Journal of the American Chemical Society 140 (13) (2018)
Juan J Nogueira, Sven Roßbach, Christian Ochsenfeld, Leticia González
Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme. Journal of chemical theory and computation 14 (8) (2018)
Kevin B Moore, Keyarash Sadeghian, C David Sherrill, Christian Ochsenfeld, Henry F Schaefer
C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of chemical theory and computation 13 (11) (2017)
Jörg Kussmann, Christian Ochsenfeld
Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units. Journal of chemical theory and computation 13 (6) (2017)
Laurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems. Journal of chemical theory and computation 13 (11) (2017)
Sven Roßbach, Christian Ochsenfeld
Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA. Journal of chemical theory and computation 13 (3) (2017)
Arne Luenser, Henry F Schurkus, Christian Ochsenfeld
Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric. Journal of chemical theory and computation 13 (4) (2017)
Sven Roßbach, Christian Ochsenfeld
Quantum-Chemical Study of the Discrimination against dNTP in the Nucleotide Addition Reaction in the Active Site of RNA Polymerase II. Journal of chemical theory and computation 13 (4) (2017)
Dage Sundholm, Markus Rauhalahti, Nergiz Özcan, Raúl Mera-Adasme, Jörg Kussmann, Arne Luenser, Christian Ochsenfeld
Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules. Journal of chemical theory and computation 13 (5) (2017)
Jörg Kussmann, Christian Ochsenfeld
Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods. Journal of chemical theory and computation 13 (7) (2017)
Tanmay Banerjee, Frederik Haase, Gökcen Savasci, Kerstin Gottschling, Christian Ochsenfeld, Bettina V Lotsch
Single-Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts. Journal of the American Chemical Society 139 (45) (2017)

Christian Ochsenfeld.css-eqlu8i{font-size:small;padding-left:4px;} (C Ochsenfeld)

Publication Activity (10 Years)

Top Topics

Top Venues

Christian Ochsenfeld (C Ochsenfeld)