Paul Sherwood
Paul Sherwood
University of Lancaster
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TitleCited byYear
Band alignment of rutile and anatase TiO2
DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798, 2013
QUASI: a general purpose implementation of the QM/MM approach and its application to problems in catalysis
P Sherwood, AH de Vries, MF Guest, G Schreckenbach, CRA Catlow, ...
Journal of Molecular Structure: THEOCHEM 632 (1-3), 1-28, 2003
Understanding the behavior of halogens as hydrogen bond acceptors
L Brammer, EA Bruton, P Sherwood
Crystal Growth & Design 1 (4), 277-290, 2001
The GAMESS-UK electronic structure package: algorithms, developments and applications
MF Guest*, IJ Bush, HJJ Van Dam, P Sherwood, JMH Thomas, ...
Molecular physics 103 (6-8), 719-747, 2005
The GAMESS-UK electronic structure package: algorithms, developments and applications
MF Guest*, IJ Bush, HJJ Van Dam, P Sherwood, JMH Thomas, ...
Molecular physics 103 (6-8), 719-747, 2005
Supramolecular Chemistry of Halogens: Complementary Features of Inorganic (M− X) and Organic (C− X ‘) Halogens Applied to M− X⊙⊙⊙ X ‘− C Halogen Bond Formation
F Zordan, L Brammer, P Sherwood
Journal of the American Chemical Society 127 (16), 5979-5989, 2005
DL-FIND: an open-source geometry optimizer for atomistic simulations
J Kästner, JM Carr, TW Keal, W Thiel, A Wander, P Sherwood
The Journal of Physical Chemistry A 113 (43), 11856-11865, 2009
Zeolite structure and reactivity by combined quantum-chemical− classical calculations
AH De Vries, P Sherwood, SJ Collins, AM Rigby, M Rigutto, GJ Kramer
The Journal of Physical Chemistry B 103 (29), 6133-6141, 1999
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
D Das, KP Eurenius, EM Billings, P Sherwood, DC Chatfield, M Hodošček, ...
The Journal of chemical physics 117 (23), 10534-10547, 2002
Multiscale methods for macromolecular simulations
P Sherwood, BR Brooks, MSP Sansom
Current opinion in structural biology 18 (5), 630-640, 2008
Superlinearly converging dimer method for transition state search
J Kästner, P Sherwood
The Journal of chemical physics 128 (1), 014106, 2008
C hem S hell—a modular software package for QM/MM simulations
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 101-110, 2014
Computer simulation of zeolite structure and reactivity using embedded cluster methods
P Sherwood, AH de Vries, SJ Collins, SP Greatbanks, NA Burton, ...
Faraday Discussions 106, 79-92, 1997
Designing Intermolecular Interactions between Halogenated Peripheries of Inorganic and Organic Molecules: Electrostatically Directed M X⋅⋅⋅ X′ C Halogen Bonds
G Mínguez Espallargas, L Brammer, P Sherwood
Angewandte Chemie International Edition 45 (3), 435-440, 2006
Point defects in ZnO
AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ...
Faraday discussions 134, 267-282, 2007
Hybrid Quantum Mechanics/Molecular Mechanics Approaches
P Sherwood
Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed 3, 285, 2000
Hydrogen bonding and perhalometallate ions: a supramolecular synthetic strategy for new inorganic materials
L Brammer, JK Swearingen, EA Bruton, P Sherwood
Proceedings of the National Academy of Sciences 99 (8), 4956-4961, 2002
Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models
PE Sinclair, A Vries, RA van Santen
Journal of the Chemical Society, Faraday Transactions 94 (22), 3401-3408, 1998
From CO2 to Methanol by Hybrid QM/MM Embedding
SA French, AA Sokol, ST Bromley, CRA Catlow, SC Rogers, F King, ...
Angewandte Chemie International Edition 40 (23), 4437-4440, 2001
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate …
HL Woodcock, M Hodošček, P Sherwood, YS Lee, HF Schaefer Iii, ...
Theoretical Chemistry Accounts 109 (3), 140-148, 2003
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