Ochsenfeld C - Search Results

1

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

Lemke Y, Ochsenfeld C. Lemke Y, et al. Among authors: ochsenfeld c. J Phys Chem A. 2025 Jan 9. doi: 10.1021/acs.jpca.4c05289. Online ahead of print. J Phys Chem A. 2025. PMID: 39787197

2

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

Lemke Y, Kussmann J, Ochsenfeld C. Lemke Y, et al. Among authors: ochsenfeld c. J Phys Chem A. 2024 Nov 14;128(45):9804-9818. doi: 10.1021/acs.jpca.4c04139. Epub 2024 Nov 4. J Phys Chem A. 2024. PMID: 39495940 Free PMC article.

3

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

Kussmann J, Lemke Y, Weinbrenner A, Ochsenfeld C. Kussmann J, et al. Among authors: ochsenfeld c. J Chem Theory Comput. 2024 Oct 8;20(19):8461-8473. doi: 10.1021/acs.jctc.4c00467. Epub 2024 Sep 30. J Chem Theory Comput. 2024. PMID: 39345090 Free PMC article.

4

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.

Drontschenko V, Ochsenfeld C. Drontschenko V, et al. Among authors: ochsenfeld c. J Phys Chem A. 2024 Sep 19;128(37):7950-7965. doi: 10.1021/acs.jpca.4c02773. Epub 2024 Sep 6. J Phys Chem A. 2024. PMID: 39239944 Free PMC article.

5

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

Peschel MT, Kussmann J, Ochsenfeld C, de Vivie-Riedle R. Peschel MT, et al. Among authors: ochsenfeld c. Phys Chem Chem Phys. 2024 Sep 11;26(35):23256-23263. doi: 10.1039/d4cp02492c. Phys Chem Chem Phys. 2024. PMID: 39193656

6

Accurate NMR Shieldings with σ-Functionals.

Fauser S, Drontschenko V, Ochsenfeld C, Görling A. Fauser S, et al. Among authors: ochsenfeld c. J Chem Theory Comput. 2024 Jul 23;20(14):6028-6036. doi: 10.1021/acs.jctc.4c00512. Epub 2024 Jul 5. J Chem Theory Comput. 2024. PMID: 38967385

7

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

Pöverlein MC, Hulm A, Dietschreit JCB, Kussmann J, Ochsenfeld C, Kaila VRI. Pöverlein MC, et al. Among authors: ochsenfeld c. J Chem Theory Comput. 2024 Jul 9;20(13):5751-5762. doi: 10.1021/acs.jctc.4c00199. Epub 2024 May 8. J Chem Theory Comput. 2024. PMID: 38718352

8

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.

Urban L, Laqua H, Thompson TH, Ochsenfeld C. Urban L, et al. Among authors: ochsenfeld c. J Chem Theory Comput. 2024 May 14;20(9):3706-3718. doi: 10.1021/acs.jctc.4c00193. Epub 2024 Apr 16. J Chem Theory Comput. 2024. PMID: 38626443 Free PMC article.

9

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

Szántó JK, Dietschreit JCB, Shein M, Schütz AK, Ochsenfeld C. Szántó JK, et al. Among authors: ochsenfeld c. J Chem Theory Comput. 2024 Mar 26;20(6):2433-2444. doi: 10.1021/acs.jctc.3c01280. Epub 2024 Mar 18. J Chem Theory Comput. 2024. PMID: 38497488 Free PMC article.

10

Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics.

Stan-Bernhardt A, Glinkina L, Hulm A, Ochsenfeld C. Stan-Bernhardt A, et al. Among authors: ochsenfeld c. ACS Cent Sci. 2024 Jan 31;10(2):302-314. doi: 10.1021/acscentsci.3c01403. eCollection 2024 Feb 28. ACS Cent Sci. 2024. PMID: 38435517 Free PMC article.

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