Force fields development

 

Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals.
C. E. S. Bernardes, A. Joseph
Journal of Physical Chemistry A 2015, 119, 3023-3034.
DOI:10.1021/jp512349r

An All-atom Force Field for Molecular Dynamics Simulations on Organotrasition Metal Solids and Liquids. Application to M(CO)n (M = Cr, Fe, Ni, Mo, Ru, or W) Compounds.
C. E. S. Bernardes, J. N. Canongia Lopes, M. E. Minas da Piedade
Journal of Physical Chemistry A 2013, 117, 11107-11113.
DOI:10.1021/jp407739h

Polymorphism in 4'-Hydroxyacetophenone: A Molecular Dynamics Simulation Study
C. E. S. Bernardes, M. E. Minas da Piedade, J. N. Canongia Lopes
Journal of Physical Chemistry B 2012, 116, 5179-5184.
DOI:10.1021/jp300341f

Experimental and Molecular Dynamics Simulation Study of the Sublimation Energetics of Cyclopentadienyltricarbonylmanganese (Cymantrene)
R. Picciochi, J. N. Canongia Lopes, H. P. Diogo, M. E. Minas da Piedade
Journal of Physical Chemistry A 2008, 112, 10429-10434.
DOI:10.1021/jp805607d

Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η5-C5H4CH3)2 and Fe[η5-(C5H5)(η5-C5H4CHO)]
C. M. Lousada, S. S. Pinto, J. N. Canongia Lopes, M. F. M Piedade, H. P. Diogo, M. E. Minas da Piedade
Journal of Physical Chemistry A 2008, 112, 2977-2987.
DOI:10.1021/jp7107818

An OPLS-Based All-Atom Force Field for Metallocenes
J. N. Canongia Lopes, P. Cabral do Couto, M. E. Minas da Piedade
Journal of Physical Chemistry A 2006, 110, 13850-13856.
DOI:10.1351/pac200779081369