Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives
C.E.S. Bernardes, J.N. Canongia Lopes
Journal of Chemical Theory and Computation 2017, 13, 6167-6176.
Additive Polarizabilities in Ionic Liquids
C.E.S. Bernardes, K. Shimizu, J.N. Canongia Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder
Physical Chemistry Chemical Physics 2016, 18, 1665-1670.
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.
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.
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.
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.
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.
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.