Olsen JMH - Search Results

1

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC.

Kirsch T, Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Rothlisberger U, Cascella M, Gauss J. Kirsch T, et al. Among authors: olsen jmh. J Chem Theory Comput. 2022 Jan 11;18(1):13-24. doi: 10.1021/acs.jctc.1c00878. Epub 2021 Dec 14. J Chem Theory Comput. 2022. PMID: 34905353

2

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

Olsen JM, List NH, Kristensen K, Kongsted J. Olsen JM, et al. J Chem Theory Comput. 2015 Apr 14;11(4):1832-42. doi: 10.1021/acs.jctc.5b00078. J Chem Theory Comput. 2015. PMID: 26574389

3

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.

Steinmann C, Olsen JM, Kongsted J. Steinmann C, et al. J Chem Theory Comput. 2014 Mar 11;10(3):981-8. doi: 10.1021/ct400880n. J Chem Theory Comput. 2014. PMID: 26580177

4

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties.

Beerepoot MT, Steindal AH, List NH, Kongsted J, Olsen JM. Beerepoot MT, et al. J Chem Theory Comput. 2016 Apr 12;12(4):1684-95. doi: 10.1021/acs.jctc.5b01000. Epub 2016 Mar 14. J Chem Theory Comput. 2016. PMID: 26938368

5

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions.

Steinmann C, Bratholm LA, Olsen JM, Kongsted J. Steinmann C, et al. J Chem Theory Comput. 2017 Feb 14;13(2):525-536. doi: 10.1021/acs.jctc.6b00965. Epub 2017 Jan 3. J Chem Theory Comput. 2017. PMID: 27992211

6

Relativistic Polarizable Embedding.

Hedegård ED, Bast R, Kongsted J, Olsen JMH, Jensen HJA. Hedegård ED, et al. Among authors: olsen jmh. J Chem Theory Comput. 2017 Jun 13;13(6):2870-2880. doi: 10.1021/acs.jctc.7b00162. Epub 2017 May 30. J Chem Theory Comput. 2017. PMID: 28493714

7

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.

Nørby MS, Olsen JMH, Steinmann C, Kongsted J. Nørby MS, et al. Among authors: olsen jmh. J Chem Theory Comput. 2017 Sep 12;13(9):4442-4451. doi: 10.1021/acs.jctc.7b00712. Epub 2017 Aug 31. J Chem Theory Comput. 2017. PMID: 28825811

8

Polarizable Density Embedding Coupled Cluster Method.

Hršak D, Olsen JMH, Kongsted J. Hršak D, et al. Among authors: olsen jmh. J Chem Theory Comput. 2018 Mar 13;14(3):1351-1360. doi: 10.1021/acs.jctc.7b01153. Epub 2018 Feb 23. J Chem Theory Comput. 2018. PMID: 29444404

9

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems.

Scheurer M, Herbst MF, Reinholdt P, Olsen JMH, Dreuw A, Kongsted J. Scheurer M, et al. Among authors: olsen jmh. J Chem Theory Comput. 2018 Sep 11;14(9):4870-4883. doi: 10.1021/acs.jctc.8b00576. Epub 2018 Aug 22. J Chem Theory Comput. 2018. PMID: 30086234

10

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Bircher MP, Carloni P, Rothlisberger U. Olsen JMH, et al. J Chem Theory Comput. 2019 Jun 11;15(6):3810-3823. doi: 10.1021/acs.jctc.9b00093. Epub 2019 May 6. J Chem Theory Comput. 2019. PMID: 30998344

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