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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 110, 2012 - Issue 11-12: Thermodynamics 2011 Conference
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Invited Articles

Methodological approaches for the free energy calculations in electroactive SAMs

Gaëlle Filippini Laboratoire de Thermodynamique et Interactions Moléculaires, UMR CNRS 6272, Université Blaise Pascal, 63177 Aubière Cedex, France
,
Christine Bonal Laboratoire de Thermodynamique et Interactions Moléculaires, UMR CNRS 6272, Université Blaise Pascal, 63177 Aubière Cedex, France
&
Patrice Malfreyt Laboratoire de Thermodynamique et Interactions Moléculaires, UMR CNRS 6272, Université Blaise Pascal, 63177 Aubière Cedex, FranceCorrespondence[email protected]
Pages 1081-1095 | Received 26 Sep 2011, Accepted 16 Dec 2011, Published online: 20 Jan 2012

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Suvamay Jana, Anne Grethe Hamre, Vincent G. H. Eijsink, Morten Sørlie & Christina M. Payne. (2019) Polar residues lining the binding cleft of a Serratia marcescens family 18 chitinase position the substrate for attack and stabilize associative interactions. Molecular Physics 117:23-24, pages 3664-3682.
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Articles from other publishers (5)

Muhan Wang, Huiwen Sun, Xiangming ZhouPan Wang, Zongjin Li & Dongshuai Hou. (2023) Surface Engineering of Migratory Corrosion Inhibitors: Controlling the Wettability of Calcium Silicate Hydrate in the Nanoscale. Langmuir 39:48, pages 17110-17121.
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Carlos Hernandez-Tamargo, Bright Kwakye-Awuah, Alexander J. O’Malley & Nora H. de Leeuw. (2021) Mercury exchange in zeolites Na-A and Na-Y studied by classical molecular dynamics simulations and ion exchange experiments. Microporous and Mesoporous Materials 315, pages 110903.
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Niels Hansen & Wilfred F. van Gunsteren. (2014) Practical Aspects of Free-Energy Calculations: A Review. Journal of Chemical Theory and Computation 10:7, pages 2632-2647.
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Gaëlle Filippini, Christine Bonal & Patrice Malfreyt. (2013) Atomistic and energetic descriptions of self-assembled monolayers of differently endgroup-functionalized alkanethiols adsorbed on the gold substrate by using molecular simulations. Soft Matter 9:20, pages 5099.
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Gaëlle Filippini, Florent Goujon, Christine Bonal & Patrice Malfreyt. (2012) Energetic Competition Effects on Thermodynamic Properties of Association between β-CD and Fc Group: A Potential of Mean Force Approach. The Journal of Physical Chemistry C 116:42, pages 22350-22358.
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