| 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 | 1167 | 2003 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Structural Science 72 (4), 439-459, 2016 | 702 | 2016 |
| 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 | 598 | 2005 |
| Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ... Structural Science 65 (2), 107-125, 2009 | 528 | 2009 |
| Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ... Structural Science 67 (6), 535-551, 2011 | 510 | 2011 |
| A major advance in crystal structure prediction MA Neumann, FJJ Leusen, J Kendrick Angewandte Chemie International Edition 47 (13), 2427-2430, 2008 | 410 | 2008 |
| Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties E Kendrick, J Kendrick, KS Knight, MS Islam, PR Slater Nature materials 6 (11), 871-875, 2007 | 256 | 2007 |
| Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and … HCS Chan, J Kendrick, MA Neumann, FJJ Leusen CrystEngComm 15 (19), 3799-3807, 2013 | 146 | 2013 |
| Theoretical studies of protons in sodium hydroxide P Saul, CRA Catlow, J Kendrick Philosophical Magazine B 51 (2), 107-117, 1985 | 117 | 1985 |
| Progress in crystal structure prediction J Kendrick, FJJ Leusen, MA Neumann, J Van De Streek Chemistry–A European Journal 17 (38), 10736-10744, 2011 | 100 | 2011 |
| Modeling the interplay of inter-and intramolecular hydrogen bonding in conformational polymorphs PG Karamertzanis, GM Day, GWA Welch, J Kendrick, FJJ Leusen, ... The Journal of chemical physics 128 (24), 2008 | 100 | 2008 |
| GAMESS User manual MF Guest, J Kendrick SERC Daresbury Laboratory, CCPl/86/1, 1986 | 99 | 1986 |
| Observation of vibrational asymmetry in the high resolution monochromatized XPS of hydrocarbon polymers G Beamson, DT Clark, J Kendrick, D Briggs Journal of electron spectroscopy and related phenomena 57 (1), 79-90, 1991 | 96 | 1991 |
| Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals A Asmadi, MA Neumann, J Kendrick, P Girard, MA Perrin, FJJ Leusen The Journal of Physical Chemistry B 113 (51), 16303-16313, 2009 | 95 | 2009 |
| A general approach to the optimization of the conformation of ring molecules with an application to valinomycin R Lavery, I Parker, J Kendrick Journal of Biomolecular Structure and Dynamics 4 (3), 443-462, 1986 | 85 | 1986 |
| GAMESS-UK User’s Guide and Reference Manual MF Guest, J Kendrick, JH Van Lenthe, P Sherwood Computing for Science Ltd., Daresbury Laboratory, Warrington, England, 1993 | 73 | 1993 |
| Crystal structure prediction of a flexible molecule of pharmaceutical interest with unusual polymorphic behavior J Kendrick, GA Stephenson, MA Neumann, FJJ Leusen Crystal growth & design 13 (2), 581-589, 2013 | 68 | 2013 |
| Surface-hopping trajectory calculations of collision-induced dissociation processes with and without charge transfer PJ Kuntz, J Kendrick, WN Whitton Chemical Physics 38 (2), 147-160, 1979 | 66 | 1979 |
| Molecule VI, a Benchmark Crystal‐Structure‐Prediction Sulfonimide: Are Its Polymorphs Predictable? HCS Chan, J Kendrick, FJJ Leusen Angewandte Chemie International Edition 50 (13), 2979-2981, 2011 | 64 | 2011 |
| Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of DL-norleucine J Anwar, SC Tuble, J Kendrick Journal of the American Chemical Society 129 (9), 2542-2547, 2007 | 61 | 2007 |
Frank J. J. LeusenProfessor of Computational Chemistry, University of BradfordVerified email at bradford.ac.uk
