Devereux M - Search Results

1

Correction to "Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals, toward Size-Tunable Syntheses".

Pokratath R, Van den Eynden D, Cooper SR, Mathiesen JK, Waser V, Devereux M, Billinge SJL, Meuwly M, Jensen KMØ, De Roo J. Pokratath R, et al. Among authors: devereux m. JACS Au. 2022 Apr 28;2(5):1232. doi: 10.1021/jacsau.2c00231. eCollection 2022 May 23. JACS Au. 2022. PMID: 35647597 Free PMC article.

2

Structural assignment of spectra by characterization of conformational substates in bound MbCO.

Devereux M, Meuwly M. Devereux M, et al. Biophys J. 2009 Jun 3;96(11):4363-75. doi: 10.1016/j.bpj.2009.01.064. Biophys J. 2009. PMID: 19486661 Free PMC article.

3

Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields.

Devereux M, Plattner N, Meuwly M. Devereux M, et al. J Phys Chem A. 2009 Nov 26;113(47):13199-209. doi: 10.1021/jp903954t. J Phys Chem A. 2009. PMID: 19681623

4

Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin.

Devereux M, Meuwly M. Devereux M, et al. J Phys Chem B. 2009 Oct 1;113(39):13061-70. doi: 10.1021/jp903741v. J Phys Chem B. 2009. PMID: 19725512

5

Force field optimization using dynamics and ensemble averaged data: vibrational spectra and relaxation in bound MbCO.

Devereux M, Meuwly M. Devereux M, et al. J Chem Inf Model. 2010 Mar 22;50(3):349-57. doi: 10.1021/ci9004404. J Chem Inf Model. 2010. PMID: 20146509

6

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

Unke OT, Devereux M, Meuwly M. Unke OT, et al. Among authors: devereux m. J Chem Phys. 2017 Oct 28;147(16):161712. doi: 10.1063/1.4993424. J Chem Phys. 2017. PMID: 29096479

7

Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals; towards Size-Tunable Syntheses.

Pokratath R, Van den Eynden D, Cooper SR, Mathiesen JK, Waser V, Devereux M, Billinge SJL, Meuwly M, Jensen KMØ, De Roo J. Pokratath R, et al. Among authors: devereux m. JACS Au. 2022 Mar 9;2(4):827-838. doi: 10.1021/jacsau.1c00568. eCollection 2022 Apr 25. JACS Au. 2022. PMID: 35557760 Free PMC article.

8

Molecular Dynamics with Conformationally Dependent, Distributed Charges.

Boittier ED, Devereux M, Meuwly M. Boittier ED, et al. Among authors: devereux m. J Chem Theory Comput. 2022 Dec 13;18(12):7544-7554. doi: 10.1021/acs.jctc.2c00693. Epub 2022 Nov 8. J Chem Theory Comput. 2022. PMID: 36346403

9

Systematic improvement of empirical energy functions in the era of machine learning.

Devereux M, Boittier ED, Meuwly M. Devereux M, et al. J Comput Chem. 2024 Aug 15;45(22):1899-1913. doi: 10.1002/jcc.27367. Epub 2024 May 2. J Comput Chem. 2024. PMID: 38695412

10

Temperature dependence of the heat diffusivity of proteins.

Helbing J, Devereux M, Nienhaus K, Nienhaus GU, Hamm P, Meuwly M. Helbing J, et al. Among authors: devereux m. J Phys Chem A. 2012 Mar 22;116(11):2620-8. doi: 10.1021/jp2061877. Epub 2011 Nov 2. J Phys Chem A. 2012. PMID: 22047554 Free article.

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