| Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ... Nature materials 12 (9), 798, 2013 | 1395 | 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 | 737 | 2003 |
| Understanding the behavior of halogens as hydrogen bond acceptors L Brammer, EA Bruton, P Sherwood Crystal Growth & Design 1 (4), 277-290, 2001 | 569 | 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 | 458 | 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 | 458 | 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 | 328 | 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 | 308 | 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 | 288 | 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 | 199 | 2002 |
| Multiscale methods for macromolecular simulations P Sherwood, BR Brooks, MSP Sansom Current opinion in structural biology 18 (5), 630-640, 2008 | 186 | 2008 |
| Superlinearly converging dimer method for transition state search J Kästner, P Sherwood The Journal of chemical physics 128 (1), 014106, 2008 | 185 | 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 | 170 | 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 | 168 | 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 | 142 | 2006 |
| Point defects in ZnO AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ... Faraday discussions 134, 267-282, 2007 | 130 | 2007 |
| Hybrid Quantum Mechanics/Molecular Mechanics Approaches P Sherwood Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed 3, 285, 2000 | 130 | 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 | 126 | 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 | 121 | 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 | 104 | 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 | 100 | 2003 |
C. Richard A. Catlowprofessor of ChemistryVerified email at ucl.ac.uk