Marcel D. Baer

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12 Publications

Publication								Year
Regioselectivity of the Thunbergia alata Δ6-16:0-acyl carrier protein desaturase by molecular dynamics Authors : Marcel D. Baer , Simone Raugei , John Shanklin Journal : Biophysical Journal Volume : 122 Pages : 184a								2023
Linear Weak Scalability of Density Functional Theory Calculations without Imposing Electron Localization Authors : Marcel D. Fabian , Ben Shpiro , Roi Baer Journal : Journal of Chemical Theory and Computation Journal Reference count : 45 Volume : 18 Pages : 2162-2170								2022
Atomistic insight on structure and dynamics of spinach acyl carrier protein with substrate length Authors : Marcel D. Baer , John Shanklin , Simone Raugei Journal : Biophysical Journal Journal Reference count : 33 Volume : 120 Pages : 3841-3853								2021
Atomistic Insights on Structure and Dynamics of Spinach Acyl Carrier Protein with Substrate Length Authors : Marcel D. Baer , John Shanklin , Simone Raugei Journal : Biophysical Journal Volume : 120 Pages : 120a								2021
Resolving Free-Energy Contributions of Substrate Delivery to Desaturase by Atomistic Simulations Authors : Marcel D. Baer , Simone Raugei Journal : Biophysical Journal Volume : 118 Pages : 207a								2020
Local Aqueous Solvation Structure Around Ca²⁺ During Ca²⁺···Cl^– Pair Formation Authors : Marcel D. Baer , Christopher J. Mundy Journal : The Journal of Physical Chemistry B Journal Reference count : 73 Volume : 120 Pages : 1885-1893								2016
An ab initio approach to understanding the specific ion effect Authors : Marcel D. Baer , Christopher J. Mundy Journal : Faraday Discuss. Journal Reference count : 111 Volume : 160 Pages : 89-101								2013
Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations Authors : Gerald Mathias , Marcel D. Baer Journal : Journal of Chemical Theory and Computation Journal Reference count : 56 Volume : 7 Pages : 2028-2039								2011
Assigning Predissociation Infrared Spectra of Microsolvated Hydronium Cations H₃O⁺⋅(H₂)_n (n=0, 1, 2, 3) by Ab Initio Molecular Dynamics Authors : Marcel Baer , Dominik Marx , Gerald Mathias Journal : ChemPhysChem Journal Reference count : 96 Volume : 12 Pages : 1906-1915								2011
Toward an Understanding of the Specific Ion Effect Using Density Functional Theory Authors : Marcel D. Baer , Christopher J. Mundy Journal : The Journal of Physical Chemistry Letters Journal Reference count : 51 Volume : 2 Pages : 1088-1093								2011
Theoretische Botenspektroskopie von mikrosolvatisierten Hydronium‐ und Zundel‐Kationen Authors : Marcel Baer , Dominik Marx , Gerald Mathias Journal : Angewandte Chemie Journal Reference count : 39 Volume : 122 Pages : 7504-7507								2010
Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations Authors : Marcel Baer , Dominik Marx , Gerald Mathias Journal : Angewandte Chemie International Edition Journal Reference count : 39 Volume : 49 Pages : 7346-7349								2010

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Marcel d. baer

12 Publications

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Marcel d. baer

12 Publications

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