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ResearcherID: E-8021-2015

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Ludwig-Maximilians-Universitat Munchen: Munchen, Bayern, DE

Professor (Chemistry)
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Christian Ochsenfeld

Works (50 of 185)

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Page 1 of 4

Top-Down versus Bottom-Up Approaches for σ-Functionals Based on the Approximate Exchange Kernel

The Journal of Physical Chemistry A
2025-01-23 | Journal article
DOI: 10.1021/acs.jpca.4c05289
Contributors: Yannick Lemke; Christian Ochsenfeld
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Crossref

Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent

Physical Chemistry Chemical Physics
2024 | Journal article
DOI: 10.1039/D4CP02492C
Contributors: Martin T. Peschel; Jörg Kussmann; Christian Ochsenfeld; Regina de Vivie-Riedle
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Crossref

Highly Accurate and Robust Constraint-Based Orbital-Optimized Core Excitations

The Journal of Physical Chemistry A
2024-11-14 | Journal article
DOI: 10.1021/acs.jpca.4c04139
Contributors: Yannick Lemke; Jörg Kussmann; Christian Ochsenfeld
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Crossref

A Constraint-Based Orbital-Optimized Excited State Method (COOX)

Journal of Chemical Theory and Computation
2024-10-08 | Journal article
DOI: 10.1021/acs.jctc.4c00467
Contributors: Jörg Kussmann; Yannick Lemke; Anthea Weinbrenner; Christian Ochsenfeld
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Crossref

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
2024-09-19 | Journal article
DOI: 10.1021/acs.jpca.4c02773
Contributors: Viktoria Drontschenko; Christian Ochsenfeld
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Crossref

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

Journal of Chemical Theory and Computation
2024-07-09 | Journal article
DOI: 10.1021/acs.jctc.4c00199
Contributors: Maximilian C. Pöverlein; Andreas Hulm; Johannes C. B. Dietschreit; Jörg Kussmann; Christian Ochsenfeld; Ville R. I. Kaila
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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
2024-05-14 | Journal article
DOI: 10.1021/acs.jctc.4c00193
Contributors: Lars Urban; Henryk Laqua; Travis H. Thompson; Christian Ochsenfeld
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Systematic QM/MM Study for Predicting 31P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment

Journal of Chemical Theory and Computation
2024-03-26 | Journal article
DOI: 10.1021/acs.jctc.3c01280
Contributors: Judit Katalin Szántó; Johannes C. B. Dietschreit; Mikhail Shein; Anne K. Schütz; Christian Ochsenfeld
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Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics

ACS Central Science
2024-02-28 | Journal article
DOI: 10.1021/acscentsci.3c01403
Contributors: Alexandra Stan-Bernhardt; Liubov Glinkina; Andreas Hulm; Christian Ochsenfeld
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Crossref

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

Journal of Chemical Theory and Computation
2023-12-26 | Journal article
DOI: 10.1021/acs.jctc.3c00938
Contributors: Andreas Hulm; Christian Ochsenfeld
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Crossref

Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels

The Journal of Chemical Physics
2023-11-21 | Journal article
DOI: 10.1063/5.0173042
Contributors: Yannick Lemke; Christian Ochsenfeld
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Crossref

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

Journal of Chemical Theory and Computation
2023-11-14 | Journal article
DOI: 10.1021/acs.jctc.3c00542
Contributors: Viktoria Drontschenko; Felix H. Bangerter; Christian Ochsenfeld
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An assessment of orbital energy corrections for the direct random phase approximation and explicit σ -functionals

Molecular Physics
2023-05-19 | Journal article
DOI: 10.1080/00268976.2022.2098862
Contributors: Yannick Lemke; Daniel Graf; Jörg Kussmann; Christian Ochsenfeld
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Crossref

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
2023-03-28 | Journal article
DOI: 10.1063/5.0139894
Contributors: M. A. Ambroise; F. Sacchetta; D. Graf; C. Ochsenfeld; A. Dreuw
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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
2022 | Journal article
DOI: 10.1039/D1CP05007A
Contributors: Johannes C. B. Dietschreit; Beatriz von der Esch; Christian Ochsenfeld
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Crossref

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

Journal of Chemical Theory and Computation
2022-12-13 | Journal article
DOI: 10.1021/acs.jctc.2c00774
Contributors: Viktoria Drontschenko; Daniel Graf; Henryk Laqua; Christian Ochsenfeld
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Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations

Journal of Chemical Theory and Computation
2022-11-08 | Journal article
DOI: 10.1021/acs.jctc.2c00754
Contributors: Alexandra Stan; Beatriz von der Esch; Christian Ochsenfeld
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Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition

European Journal of Medicinal Chemistry
2022-10 | Journal article
DOI: 10.1016/j.ejmech.2022.114594
Contributors: Carina Glas; Eli Naydenova; Severin Lechner; Nathalie Wössner; Liu Yang; Johannes C.B. Dietschreit; Hongyan Sun; Manfred Jung; Bernhard Kuster; Christian Ochsenfeld et al.
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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
2022-10-11 | Journal article
DOI: 10.1021/acs.jctc.2c00509
Contributors: Henryk Laqua; Johannes C. B. Dietschreit; Jörg Kussmann; Christian Ochsenfeld
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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

The Journal of Chemical Physics
2022-09-14 | Journal article
DOI: 10.1063/5.0098719
Contributors: F. Sacchetta; D. Graf; H. Laqua; M. A. Ambroise; J. Kussmann; A. Dreuw; C. Ochsenfeld
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Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants

Journal of Chemical Theory and Computation
2022-09-13 | Journal article
DOI: 10.1021/acs.jctc.2c00118
Contributors: Felix H. Bangerter; Michael Glasbrenner; Christian Ochsenfeld
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From free-energy profiles to activation free energies

The Journal of Chemical Physics
2022-08-28 | Journal article
DOI: 10.1063/5.0102075
Contributors: Johannes C. B. Dietschreit; Dennis J. Diestler; Andreas Hulm; Christian Ochsenfeld; Rafael Gómez-Bombarelli
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Crossref

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

The Journal of Chemical Physics
2022-07-14 | Journal article
DOI: 10.1063/5.0095554
Contributors: Andreas Hulm; Johannes C. B. Dietschreit; Christian Ochsenfeld
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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
2022-07-12 | Journal article
DOI: 10.1021/acs.jctc.2c00231
Contributors: Y. Lemke; J. Kussmann; C. Ochsenfeld
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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
2022-07-12 | Journal article
DOI: 10.1021/acs.jctc.2c00215
Contributors: Lars Urban; Henryk Laqua; Christian Ochsenfeld
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Crossref

How to obtain reaction free energies from free-energy profiles

The Journal of Chemical Physics
2022-03-21 | Journal article
DOI: 10.1063/5.0083423
Contributors: Johannes C. B. Dietschreit; Dennis J. Diestler; Christian Ochsenfeld
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Crossref

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

Journal of Chemical Theory and Computation
2022-01-11 | Journal article
DOI: 10.1021/acs.jctc.1c00866
Contributors: Michael Glasbrenner; Daniel Graf; Christian Ochsenfeld
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Crossref

A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation

Chemical Science
2021 | Journal article
DOI: 10.1039/D1SC04143F
Contributors: Stefan Trenker; Lars Grunenberg; Tanmay Banerjee; Gökcen Savasci; Laura M. Poller; Katharina I. M. Muggli; Frederik Haase; Christian Ochsenfeld; Bettina V. Lotsch
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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
2021-12-14 | Journal article
DOI: 10.1063/5.0069956
Contributors: Michael Glasbrenner; Sigurd Vogler; Christian Ochsenfeld
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Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy

Journal of Chemical Theory and Computation
2021-09-14 | Journal article
DOI: 10.1021/acs.jctc.1c00494
Contributors: Viktoria Drontschenko; Daniel Graf; Henryk Laqua; Christian Ochsenfeld
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Crossref

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

The Journal of Chemical Physics
2021-06-07 | Journal article
DOI: 10.1063/5.0045084
Contributors: Henryk Laqua; Jörg Kussmann; Christian Ochsenfeld
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Amine-Linked Covalent Organic Frameworks as a Platform for Postsynthetic Structure Interconversion and Pore-Wall Modification

Journal of the American Chemical Society
2021-03-10 | Journal article
DOI: 10.1021/jacs.0c12249
Contributors: Lars Grunenberg; Gökcen Savasci; Maxwell W. Terban; Viola Duppel; Igor Moudrakovski; Martin Etter; Robert E. Dinnebier; Christian Ochsenfeld; Bettina V. Lotsch
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Crossref

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

Journal of Chemical Theory and Computation
2021-03-09 | Journal article
DOI: 10.1021/acs.jctc.0c01252
Contributors: Jörg Kussmann; Henryk Laqua; Christian Ochsenfeld
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Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics

Journal of Chemical Theory and Computation
2021-02-09 | Journal article
DOI: 10.1021/acs.jctc.0c01279
Contributors: Beatriz von der Esch; Laurens D. M. Peters; Lena Sauerland; Christian Ochsenfeld
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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics
2021-01-28 | Journal article
DOI: 10.1063/5.0033411
Contributors: L. Urban; T. H. Thompson; C. Ochsenfeld
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Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation
2021-01-12 | Journal article
DOI: 10.1021/acs.jctc.0c00934
Contributors: Felix H. Bangerter; Michael Glasbrenner; Christian Ochsenfeld
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The Enzymatic Decarboxylation Mechanism of 5-Carboxy Uracil: A Comprehensive Quantum Chemical Study

Journal of Chemical Theory and Computation
2021-01-12 | Journal article
DOI: 10.1021/acs.jctc.0c00616
Contributors: Andrea Kreppel; Christian Ochsenfeld
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A range-separated generalized Kohn–Sham method including a long-range nonlocal random phase approximation correlation potential

The Journal of Chemical Physics
2020-12-28 | Journal article
DOI: 10.1063/5.0031310
Contributors: Daniel Graf; Christian Ochsenfeld
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Identification of the subtype-selective Sirt5 inhibitor balsalazide through systematic SAR analysis and rationalization via theoretical investigations

European Journal of Medicinal Chemistry
2020-11 | Journal article
DOI: 10.1016/j.ejmech.2020.112676
Contributors: Carina Glas; Johannes C.B. Dietschreit; Nathalie Wössner; Lars Urban; Ehab Ghazy; Wolfgang Sippl; Manfred Jung; Christian Ochsenfeld; Franz Bracher
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Efficient Reduced-Scaling Second-Order Møller–Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric

Journal of Chemical Theory and Computation
2020-11-10 | Journal article
DOI: 10.1021/acs.jctc.0c00600
Contributors: Michael Glasbrenner; Daniel Graf; Christian Ochsenfeld
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Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects

Molecular Physics
2020-10-17 | Journal article
DOI: 10.1080/00268976.2020.1772515
Contributors: Sigurd Vogler; Johannes C. B. Dietschreit; Laurens D. M. Peters; Christian Ochsenfeld
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Ionothermal Synthesis of Imide‐Linked Covalent Organic Frameworks

Angewandte Chemie International Edition
2020-09 | Journal article
DOI: 10.1002/anie.202007372
Contributors: Johannes Maschita; Tanmay Banerjee; Gökcen Savasci; Frederik Haase; Christian Ochsenfeld; Bettina V. Lotsch
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Ionothermal Synthesis of Imide‐Linked Covalent Organic Frameworks

Angewandte Chemie
2020-09 | Journal article
DOI: 10.1002/ange.202007372
Contributors: Johannes Maschita; Tanmay Banerjee; Gökcen Savasci; Frederik Haase; Christian Ochsenfeld; Bettina V. Lotsch
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A Fermi smearing variant of the Tamm–Dancoff approximation for nonadiabatic dynamics involving S1–S transitions: Validation and application to azobenzene

The Journal of Chemical Physics
2020-09-07 | Journal article
DOI: 10.1063/5.0016487
Contributors: Laurens D. M. Peters; Jörg Kussmann; Christian Ochsenfeld
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Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

Angewandte Chemie International Edition
2020-07-27 | Journal article
DOI: 10.1002/anie.202000539
Contributors: Johannes C. B. Dietschreit; Annika Wagner; T. Anh Le; Philipp Klein; Hermann Schindelin; Till Opatz; Bernd Engels; Ute A. Hellmich; Christian Ochsenfeld
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Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

Angewandte Chemie
2020-07-27 | Journal article
DOI: 10.1002/ange.202000539
Contributors: Johannes C. B. Dietschreit; Annika Wagner; T. Anh Le; Philipp Klein; Hermann Schindelin; Till Opatz; Bernd Engels; Ute A. Hellmich; Christian Ochsenfeld
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Rational Design of Covalent Cobaloxime–Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution

Journal of the American Chemical Society
2020-07-15 | Journal article
DOI: 10.1021/jacs.0c02155
Contributors: Kerstin Gottschling; Gökcen Savasci; Hugo Vignolo-González; Sandra Schmidt; Philipp Mauker; Tanmay Banerjee; Petra Rovó; Christian Ochsenfeld; Bettina V. Lotsch
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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
2020-05-21 | Journal article
DOI: 10.1021/acs.jpclett.0c00320
Contributors: Laurens D. M. Peters; Jörg Kussmann; Christian Ochsenfeld
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Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

Journal of Chemical Theory and Computation
2020-05-12 | Journal article
DOI: 10.1021/acs.jctc.9b01294
Contributors: Andrea Kreppel; Daniel Graf; Henryk Laqua; Christian Ochsenfeld
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Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

Journal of the American Chemical Society
2020-04-08 | Journal article
DOI: 10.1021/jacs.9b10430
Contributors: David B. Konrad; Gökcen Savasci; Lars Allmendinger; Dirk Trauner; Christian Ochsenfeld; Ahmed M. Ali
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Peer review (30 reviews for 5 publications/grants)

Review activity for ACS catalysis. (1)
Review activity for Journal of chemical information and modeling. (2)
Review activity for Journal of chemical theory and computation : (22)
Review activity for The journal of physical chemistry. (1)
Review activity for The journal of physical chemistry. (4)
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