M. Devereux
University of Basel(CH)
Publications by Year
Research Areas
Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, Crystallography and molecular interactions, Machine Learning in Materials Science, Spectroscopy and Quantum Chemical Studies
Most-Cited Works
- → CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed(2024)89 cited
- → A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations(2014)46 cited
- → Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics(2017)43 cited
- → Rendering of quantum topological atoms and bonds(2005)43 cited
- → The importance of multipole moments when describing water and hydrated amino acid cluster geometry(2008)34 cited
- → The Effects of Hydrogen-Bonding Environment on the Polarization and Electronic Properties of Water Molecules(2007)34 cited
- → Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design(2009)32 cited
- → A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors(2009)32 cited
- → Temperature Dependence of the Heat Diffusivity of Proteins(2011)31 cited
- → The quantum topological electrostatic potential as a probe for functional group transferability(2004)30 cited