| Rendering of quantum topological atoms and bonds M Rafat, M Devereux, PLA Popelier Journal of Molecular Graphics and Modelling 24 (2), 111-120, 2005 | 60 | 2005 |
| Quantum isostere database: a web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design M Devereux, PLA Popelier, IM McLay Journal of chemical information and modeling 49 (6), 1497-1513, 2009 | 47 | 2009 |
| A novel, computationally efficient multipolar model employing distributed charges for molecular dynamics simulations M Devereux, S Raghunathan, DG Fedorov, M Meuwly Journal of chemical theory and computation 10 (10), 4229-4241, 2014 | 45 | 2014 |
| Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics OT Unke, M Devereux, M Meuwly The Journal of chemical physics 147 (16), 2017 | 44 | 2017 |
| The quantum topological electrostatic potential as a probe for functional group transferability PLA Popelier, M Devereux, M Rafat Acta Crystallographica Section A: Foundations of Crystallography 60 (5), 427-433, 2004 | 38 | 2004 |
| A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors M Devereux, PLA Popelier, IM McLay Physical Chemistry Chemical Physics 11 (10), 1595-1603, 2009 | 36 | 2009 |
| The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules M Devereux, PLA Popelier The Journal of Physical Chemistry A 111 (8), 1536-1544, 2007 | 36 | 2007 |
| In silico techniques for the identification of bioisosteric replacements for drug design M Devereux, P LA Popelier Current Topics in Medicinal Chemistry 10 (6), 657-668, 2010 | 31 | 2010 |
| A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field M Devereux, N Gresh, JP Piquemal, M Meuwly Journal of computational chemistry 35 (21), 1577-1591, 2014 | 27 | 2014 |
| Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics. N Gresh, JE Sponer, M Devereux, K Gkionis, B de Courcy, JP Piquemal, ... The Journal of Physical Chemistry B 119 (30), 9477-9495, 2015 | 24 | 2015 |
| Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n]2+ Complexes and Development of a Pb2+ Polarizable Force Field M Devereux, MC van Severen, O Parisel, JP Piquemal, N Gresh Journal of chemical theory and computation 7 (1), 138-147, 2011 | 19 | 2011 |
| The surprising effects of sulfur: achieving long excited-state lifetimes in heteroleptic copper (i) emitters I Nohara, C Wegeberg, M Devereux, A Prescimone, CE Housecroft, ... Journal of Materials Chemistry C 10 (8), 3089-3102, 2022 | 17 | 2022 |
| Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges M Devereux, M Pezzella, S Raghunathan, M Meuwly Journal of Chemical Theory and Computation 16 (12), 7267-7280, 2020 | 12 | 2020 |
| Quantum‐chemistry based calibration of the alkali metal cation series (Li+Cs+) for large‐scale polarizable molecular mechanics/dynamics simulations T Dudev, M Devereux, M Meuwly, C Lim, JP Piquemal, N Gresh Journal of computational chemistry 36 (5), 285-302, 2015 | 12 | 2015 |
| Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals; towards Size-Tunable Syntheses R Pokratath, D Van den Eynden, SR Cooper, JK Mathiesen, V Waser, ... JACS Au 2 (4), 827-838, 2022 | 11 | 2022 |
| Molecular Ansa-Basket: Synthesis of Inherently Chiral All-Carbon [12](1, 6) Pyrenophane R Mannancherry, M Devereux, D Häussinger, M Mayor The Journal of organic chemistry 84 (9), 5271-5276, 2019 | 6 | 2019 |
| Towards a force field via quantum chemical topology P Popelier, M Rafat, M Devereux, SY Liem, M Leslie Lecture Series on Computer and Computational Sciences 4, 1251-1255, 2005 | 6 | 2005 |
| Back to the future: asymmetrical DpA 2,2′- bipyridine ligands for homoleptic copper(I)-based dyes in dye-sensitised solar cells G Risi, M Devereux, A Prescimone, CE Housecroft, EC Constable RSC Advances 13, 4122-4137, 2013 | 5* | 2013 |
| Molecular Dynamics with Conformationally Dependent, Distributed Charges ED Boittier, M Devereux, M Meuwly Journal of Chemical Theory and Computation 18 (12), 7544-7554, 2022 | 4 | 2022 |
| u: Computational Organometallic Chemistry, O. Wiest, Y. Wu (urednici) J Huang, M Devereux, F Hofmann, M Meuwly Springer, Heidelberg, 2012 | 4 | 2012 |
Paul PopelierProfessor of Chemical Theory and Computation在 manchester.ac.uk 的电子邮件经过验证
