Publikationen von Eliot Boulanger

Zeitschriftenartikel (9)

2017
Zeitschriftenartikel
Ganguly, A.; Boulanger, E.; Thiel, W. Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Journal of Chemical Theory and Computation 2017, 13, 2954–2961.
2015
Zeitschriftenartikel
Sokkar, P.; Boulanger, E.; Thiel, W.; Sanchez-Garcia, E. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. Journal of Chemical Theory and Computation 2015, 11, 1809–1818.
Zeitschriftenartikel
Loerbroks, C.; Boulanger, E.; Thiel, W. Solvent Influence on Cellulose 1,4-β-Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study. Chemistry – A European Journal 2015, 21, 5477–5487.
2014
Zeitschriftenartikel
Boulanger, E.; Thiel, W. Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation 2014, 10, 1795–1809.
2013
Zeitschriftenartikel
Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W. A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics 2013, 15, 14188–14195.
Zeitschriftenartikel
Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics 2013, 139, 064105/1–064105/11.
Zeitschriftenartikel
Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 8158–8161.
Zeitschriftenartikel
Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 8000–8003.
2012
Zeitschriftenartikel
Boulanger, E.; Thiel, W. Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model. Journal of Chemical Theory and Computation 2012, 8, 4527–4538.

Hochschulschrift - Doktorarbeit (1)

2014
Hochschulschrift - Doktorarbeit
Boulanger, E. Development and Application of Hybrid Quantum Mechanical/Molecular Mechanical Methods with an Emphasis on the Implementation of a Fully Polarizable Model. Doktorarbeit, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2014.
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