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David M. Rogers
David M. Rogers
Dirección de correo verificada de nottingham.ac.uk
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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
11672008
Electronic Circular Dichroism Spectroscopy of Proteins
DM Rogers, SB Jasim, NT Dyer, F Auvray, M Réfrégiers, JD Hirst
Chem 5 (11), 2751-2774, 2019
1332019
First-principles calculations of protein circular dichroism in the near ultraviolet
DM Rogers, JD Hirst
Biochemistry 43 (34), 11092-11102, 2004
852004
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
832016
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
582003
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
572005
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
452011
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
432015
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
392016
Ligand coordination modulates reductive elimination from aluminium(III)
SJ Urwin, DM Rogers, GS Nichol, MJ Cowley
Dalton Transactions 45, 13695-13699, 2016
342016
Ab initio study of the toluene dimer
DM Rogers, JD Hirst, EPF Lee, TG Wright
Chemical physics letters 427 (4-6), 410-413, 2006
332006
Calculations of protein circular dichroism from first principles
DM Rogers, JD Hirst
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2004
322004
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
302017
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
262016
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
242017
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
161998
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
132016
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
132000
Metal-to-metal charge-transfer transitions in Prussian blue hexacyanochromate analogues
DM Rogers, JO Johansson
Materials Science and Engineering: B 227, 28-38, 2017
122017
Dewar Benzenoids Discovered In Carbon Nanobelts
MWD Hanson-Heine, DM Rogers, S Woodward, JD Hirst
J. Phys. Chem. Lett. 11 (10), 3769-3772, 2020
112020
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Artículos 1–20