Olsen JMH - Search Results

1

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

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

Computational Approach for Studying Optical Properties of DNA Systems in Solution.

Nørby MS, Steinmann C, Olsen JM, Li H, Kongsted J. Nørby MS, et al. J Chem Theory Comput. 2016 Oct 11;12(10):5050-5057. doi: 10.1021/acs.jctc.6b00706. Epub 2016 Sep 14. J Chem Theory Comput. 2016. PMID: 27585250

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

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

8

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC.

Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U. Bolnykh V, et al. Among authors: olsen jmh. J Chem Theory Comput. 2019 Oct 8;15(10):5601-5613. doi: 10.1021/acs.jctc.9b00424. Epub 2019 Sep 25. J Chem Theory Comput. 2019. PMID: 31498615

9

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments.

Reinholdt P, Kjellgren ER, Steinmann C, Olsen JMH. Reinholdt P, et al. Among authors: olsen jmh. J Chem Theory Comput. 2020 Feb 11;16(2):1162-1174. doi: 10.1021/acs.jctc.9b00616. Epub 2020 Jan 8. J Chem Theory Comput. 2020. PMID: 31855427

10

Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials.

Marefat Khah A, Reinholdt P, Olsen JMH, Kongsted J, Hättig C. Marefat Khah A, et al. Among authors: olsen jmh. J Chem Theory Comput. 2020 Mar 10;16(3):1373-1381. doi: 10.1021/acs.jctc.9b01162. Epub 2020 Feb 25. J Chem Theory Comput. 2020. PMID: 32031806

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