Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Appro...

por Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
Publicado 2019

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV‐1 Protease

por Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
Publicado 2018

Revitalizing the concept of bond order through delocalization measures in real space

por Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.
Publicado 2018

Insights into the Activity and Specificity of Trypanosoma cruzi trans-Sialidase from Molecular Dynamics Simulations

por Mitchell, Felicity L., Neres, João, Ramraj, Anitha, Raju, Rajesh K., Hillier, Ian H., Vincent, Mark A., Bryce, Richard A.
Publicado 2013

On the control of secondary carbanion structure utilising ligand effects during directed metallation

por Wheatley, Andrew E H, Clayden, Jonathan, Hillier, Ian H, Campbell Smith, Alison, Vincent, Mark A, Taylor, Laurence J, Haywood, Joanna
Publicado 2012

Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants

por Heard, Kane W. J., Bartlam, Cian, Williams, Christopher D., Zhang, Junru, Alwattar, Aula A., Little, Mark S., Parry, Adam V. S., Porter, Fiona M., Vincent, Mark A., Hillier, Ian H., Siperstein, Flor R., Vijayaraghavan, Aravind, Yeates, Stephen G., Quayle, Peter
Publicado 2019