Items where contributor is "Devereux, Michael"

2023

Risi, Guglielmo and Devereux, Mike and Prescimone, Alessandro and Housecroft, Catherine E. and Constable, Edwin C.. (2023) Back to the future: asymmetrical DπA 2,2'-bipyridine ligands for homoleptic copper(I)-based dyes in dye-sensitized solar cells. RSC Advances, 13. pp. 4122-4137.

2022

Nohara, Isaak and Wegeberg, Christina and Devereux, Michael and Prescimone, Alessandro and Housecroft, Catherine E. and Constable, Edwin C.. (2022) The surprising effects of sulfur: achieving long excited-state lifetimes in heteroleptic copper(I) emitters. Journal of materials chemistry C, 10 (8 ). pp. 3089-3102.

Pokratath, Rohan and Van den Eynden, Dietger and Cooper, Susan Rudd and Mathiesen, Jette Katja and Waser, Valérie and Devereux, Mike and Billinge, Simon J. L. and Meuwly, Markus and Jensen, Kirsten M. Ø. and De Roo, Jonathan. (2022) Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals; towards Size-Tunable Syntheses. JACS Au, 2 (4). pp. 827-838.

2021

Melot, Romain and Zuccarello, Marco and Cavalli, Diana and Niggli, Nadja and Devereux, Michael and Bürgi, Thomas and Baudoin, Olivier. (2021) Palladium(0)-Catalyzed Enantioselective Intramolecular Arylation of Enantiotopic Secondary C-H Bonds. Angewandte Chemie International Edition. 10.1002/anie.202014605.

2020

Devereux, Mike and Pezzella, Marco and Raghunathan, Shampa and Meuwly, Markus. (2020) Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges. Journal of Chemical Theory and Computation, 16 (12). pp. 7267-7280.

2019

Mannancherry, Rajesh and Devereux, Mike and Haeussinger, Daniel and Mayor, Marcel. (2019) Molecular Ansa-Basket: Synthesis of Inherently Chiral All-Carbon [12](1,6)Pyrenophane. Journal of Organic Chemistry, 84 (9). pp. 5271-5276.

2017

Unke, Oliver T. and Devereux, Mike and Meuwly, Markus. (2017) Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. Journal of Chemical Physics, 147 (16). p. 161712.

2015

Dudev, Todor and Devereux, Mike and Meuwly, Markus and Lim, Carmay and Piquemal, Jean-Philip and Gresh, Nohad. (2015) Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li+-Cs+) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations. Journal of Computational Chemistry, 36 (5). pp. 285-302.

2014

Hofmann, Franziska D. and Devereux, Michael and Pfaltz, Andreas and Meuwly, Markus. (2014) Toward force fields for atomistic simulations of iridium-containing complexes. Journal of Computational Chemistry, 35 (1). pp. 18-29.

Devereux, Mike and Raghunathan, Shampa and Fedorov, Dmitri G. and Meuwly, Markus. (2014) A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 10 (10). pp. 4229-4241.

Devereux, Mike and Gresh, Nohad and Piquemal, Jean-Philip and Meuwly, Markus. (2014) A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field. Journal of Computational Chemistry, 35 (21). pp. 1577-1591.

2011

Constable, Edwin C. and Devereux, Michael and Dunphy, Emma L. and Housecroft, Catherine E. and Rudd, Jennifer A. and Zampese, Jennifer A.. (2011) Water-soluble alkylated bis{4'-(4-pyridyl)-2,2':6',2")-terpyridine}ruthenium(II) complexes for use as photosensitizers in water oxidation : a complementary experimental and TD-DFT investigation. Dalton Transactions, 40 (20). pp. 5505-5515.

Helbing, Jan and Devereux, Michael and Nienhaus, Karin and Nienhaus, G. Ulrich and Hamm, Peter and Meuwly, Markus. (2011) Temperature Dependence of the Heat Diffusivity of Proteins. The Journal of Physical Chemistry A, 116 (11). pp. 2620-2628.

2010

Devereux, M. and Meuwly, M.. (2010) Force Field Optimization using Dynamics and Ensemble Averaged Data : Vibrational Spectra and Relaxation in Bound MbCO. Journal of Chemical Information and Modeling, 50. pp. 349-357.

2009

Devereux, Michael and Meuwly, Markus. (2009) Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin. Journal of Physical Chemistry B, 113 (39). pp. 13061-13070.

Devereux, Michael and Meuwly, Markus. (2009) Structural assignment of spectra by characterization of conformational substates in bound MbCO. Biophysical Journal, 96 (11). pp. 4363-4375.

Devereux, Michael and Plattner, Nuria and Meuwly, Markus. (2009) Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields. Journal of Physical Chemistry A, 113 (47). pp. 13199-13209.