David M. Rogers
Title
Cited by
Cited by
Year
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
9912008
First-principles calculations of protein circular dichroism in the near ultraviolet
DM Rogers, JD Hirst
Biochemistry 43 (34), 11092-11102, 2004
802004
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
682016
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
582005
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
552003
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
412011
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
342015
Electronic Circular Dichroism Spectroscopy of Proteins
DM Rogers, SB Jasim, NT Dyer, F Auvray, M Réfrégiers, JD Hirst
Chem 5 (11), 2751-2774, 2019
322019
Calculations of protein circular dichroism from first principles
DM Rogers, JD Hirst
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2004
302004
Ab initio study of the toluene dimer
DM Rogers, JD Hirst, EPF Lee, TG Wright
Chemical physics letters 427 (4-6), 410-413, 2006
282006
Ligand coordination modulates reductive elimination from aluminium(III)
SJ Urwin, DM Rogers, GS Nichol, MJ Cowley
Dalton Transactions 45, 13695-13699, 2016
262016
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
232016
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
202017
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
202016
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
172017
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
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
122000
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
112016
A theoretical and experimental study of the HPCl radical: the Ã2A′ → X̃2A″ visible emission spectrum
MJ Bramwell, DM Rogers, JJW McDouall, JC Whitehead
Chemical Physics Letters 331 (5), 483-488, 2000
92000
Salicylaldehyde Hydrazones: Buttressing of Outer-Sphere Hydrogen-Bonding and Copper Extraction Properties
BD Roach, T Lin, H Bauer, RS Forgan, S Parsons, DM Rogers, FJ White, ...
Australian Journal of Chemistry 70 (5), 556-565, 2017
62017
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Articles 1–20