| Very fast prediction and rationalization of pKa values for protein–ligand complexes DC Bas, DM Rogers, JH Jensen Proteins: Structure, Function, and Bioinformatics 73 (3), 765-783, 2008 | 1225 | 2008 |
| Electronic Circular Dichroism Spectroscopy of Proteins DM Rogers, SB Jasim, NT Dyer, F Auvray, M Réfrégiers, JD Hirst Chem 5 (11), 2751-2774, 2019 | 176 | 2019 |
| Can dispersion forces govern aromatic stacking in an organic solvent? L Yang, JB Brazier, TA Hubbard, DM Rogers, SL Cockroft Angewandte Chemie International Edition 55 (3), 912-916, 2016 | 90 | 2016 |
| First-principles calculations of protein circular dichroism in the near ultraviolet DM Rogers, JD Hirst Biochemistry 43 (34), 11092-11102, 2004 | 86 | 2004 |
| Ab initio study of aromatic side chains of amino acids in gas phase and solution DM Rogers, JD Hirst The Journal of Physical Chemistry A 107 (50), 11191-11200, 2003 | 60 | 2003 |
| Modeling the absorption spectrum of tryptophan in proteins DM Rogers, NA Besley, P O'Shea, JD Hirst The Journal of Physical Chemistry B 109 (48), 23061-23069, 2005 | 56 | 2005 |
| Directly probing spin dynamics in a molecular magnet with femtosecond time-resolution JO Johansson, JW Kim, E Allwright, DM Rogers, N Robertson, JY Bigot Chemical Science 7, 7061-7067, 2016 | 46 | 2016 |
| Quantifying signal changes in nano-wire based biosensors L De Vico, MH Sørensen, L Iversen, DM Rogers, BS Sørensen, ... Nanoscale 3 (2), 706-717, 2011 | 46 | 2011 |
| How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of ε-glycine SA Moggach, WG Marshall, DM Rogers, S Parsons CrystEngComm 17, 5315 - 5328, 2015 | 42 | 2015 |
| Ligand coordination modulates reductive elimination from aluminium(III) SJ Urwin, DM Rogers, GS Nichol, MJ Cowley Dalton Transactions 45, 13695-13699, 2016 | 36 | 2016 |
| Ab initio study of the toluene dimer DM Rogers, JD Hirst, EPF Lee, TG Wright Chemical physics letters 427 (4-6), 410-413, 2006 | 35 | 2006 |
| Functionalised metal-organic frameworks: a novel approach to stabilising single metal atoms PA Szilagyi, DM Rogers, I Zaiser, E Callini, S Turner, A Borgschulte, ... Journal of Materials Chemistry A 5, 15559-15566, 2017 | 33 | 2017 |
| Calculations of protein circular dichroism from first principles DM Rogers, JD Hirst Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2004 | 32 | 2004 |
| Coherent ultrafast lattice-directed reaction dynamics of triiodide anion photodissociation R Xian, G Corthey, DM Rogers, CA Morrison, VI Prokhorenko, SA Hayes, ... Nature Chemistry 9, 516-522, 2017 | 29 | 2017 |
| Femtosecond Photodissociation Dynamics of 1,4-Diiodobenzene by Gas-Phase X-Ray Scattering and Photoelectron Spectroscopy B Stankus, JM Budarz, A Kirrander, DM Rogers, J Robinson, TJ Lane, ... Faraday Discussions 194, 525-536, 2016 | 29 | 2016 |
| On the choice of active space orbitals in MCSCF calculations DM Rogers, C Wells, M Joseph, VJ Boddington, JJW McDouall Journal of Molecular Structure: THEOCHEM 434 (1-3), 239-245, 1998 | 16 | 1998 |
| Metal-to-metal charge-transfer transitions in Prussian blue hexacyanochromate analogues DM Rogers, JO Johansson Materials Science and Engineering: B 227, 28-38, 2017 | 14 | 2017 |
| Preorganized tridentate analogues of mixed hydroxyoxime/carboxylate nickel extractants JW Roebuck, JR Turkington, DM Rogers, PJ Bailey, V Griffin, ... Dalton Transactions 45 (9), 3734-3742, 2016 | 13 | 2016 |
| CASSCF study of energies and lifetimes of temporary negative ions of CH 2 Br 2, CHClBr 2 and CCl 3 Br DM Rogers, JJW McDouall Physical Chemistry Chemical Physics 2 (4), 447-451, 2000 | 13 | 2000 |
| Cysteine‐Selective Modification of Peptides and Proteins via Desulfurative C− C Bond Formation RC Griffiths, FR Smith, D Li, J Wyatt, DM Rogers, JE Long, LML Cusin, ... Chemistry–A European Journal 29 (16), e202202503, 2023 | 12 | 2023 |
Jonathan HirstProfessor of Computational Chemistry, University of NottinghamVerified email at nottingham.ac.uk