| Glass transition temperature of glucose, sucrose, and trehalose: an experimental and in silico study A Simperler, A Kornherr, R Chopra, PA Bonnet, W Jones, ... The journal of physical chemistry B 110 (39), 19678-19684, 2006 | 202 | 2006 |
| Chemically feasible hypothetical crystalline networks MD Foster, A Simperler, RG Bell, OD Friedrichs, FAA Paz, J Klinowski Nature Materials 3 (4), 234-238, 2004 | 134 | 2004 |
| Taking the green fluorescence out of the protein: dynamics of the isolated GFP chromophore anion CRS Mooney, DA Horke, AS Chatterley, A Simperler, HH Fielding, ... Chemical science 4 (3), 921-927, 2013 | 91 | 2013 |
| Probing the acid strength of Brønsted acidic zeolites with acetonitrile: An atomistic and quantum chemical study A Simperler, RG Bell, MD Foster, AE Gray, DW Lewis, MW Anderson The Journal of Physical Chemistry B 108 (22), 7152-7161, 2004 | 68 | 2004 |
| Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes F Corà, M Alfredsson, CM Barker, RG Bell, MD Foster, I Saadoune, ... Journal of Solid State Chemistry 176 (2), 496-529, 2003 | 63 | 2003 |
| Hypothetical zeolitic frameworks: in search of potential heterogeneous catalysts D Majda, FAA Paz, OD Friedrichs, MD Foster, A Simperler, RG Bell, ... The Journal of Physical Chemistry C 112 (4), 1040-1047, 2008 | 52 | 2008 |
| Hypothetical binodal zeolitic frameworks A Simperler, MD Foster, O Delgado Friedrichs, RG Bell, FA Almeida Paz, ... Acta Crystallographica Section B: Structural Science 61 (3), 263-279, 2005 | 50 | 2005 |
| Intramolecular interactions in ortho-substituted phenols: Survey of DFT-B3LYP calculated data A Simperler, H Lampert, W Mikenda Journal of molecular structure 448 (2-3), 191-199, 1998 | 48 | 1998 |
| The glass transition temperatures of amorphous trehalose–water mixtures and the mobility of water: an experimental and in silico study A Simperler, A Kornherr, R Chopra, W Jones, WDS Motherwell, G Zifferer Carbohydrate research 342 (11), 1470-1479, 2007 | 43 | 2007 |
| Correlation of melting points of inositols with hydrogen bonding patterns A Simperler, SW Watt, PA Bonnet, W Jones, WDS Motherwell CrystEngComm 8 (8), 589-600, 2006 | 42 | 2006 |
| Probing the acid strength of Brønsted acidic zeolites with acetonitrile: Quantum chemical calculation of 1H, 15N, and 13C NMR shift parameters A Simperler, RG Bell, MW Anderson The Journal of Physical Chemistry B 108 (22), 7142-7151, 2004 | 41 | 2004 |
| The Extremely High Specificity of N-Methyldicyclohexylamine for the Production of the Large-Pore Microporous AFI Material M Sanchez-Sanchez, G Sankar, A Simperler, RG Bell, CRA Catlow, ... Catalysis letters 88, 163-167, 2003 | 35 | 2003 |
| Theoretical study of toluene adsorbed on zeolites X and Y: Calculation of 13C NMR parameters A Simperler, RG Bell, A Philippou, MW Anderson The Journal of Physical Chemistry B 106 (42), 10944-10954, 2002 | 32 | 2002 |
| Adsorption of methanol on zeolites X and Y. An atomistic and quantum chemical study DF Plant, A Simperler, RG Bell The Journal of Physical Chemistry B 110 (12), 6170-6178, 2006 | 31 | 2006 |
| Competition between photodetachment and autodetachment of the $\bm {2^ 1\pi\pi^*} $21 ππ* state of the green fluorescent protein chromophore anion CRS Mooney, MA Parkes, L Zhang, HC Hailes, A Simperler, MJ Bearpark, ... The Journal of Chemical Physics 140 (20), 2014 | 29 | 2014 |
| Tetrahedral distortion and energetic packing penalty in “zeolite” frameworks: Linked phenomena? MA Zwijnenburg, A Simperler, SA Wells, RG Bell The Journal of Physical Chemistry B 109 (31), 14783-14785, 2005 | 29 | 2005 |
| Hypothetical uninodal zeolite structures: comparison of AlPO4 and SiO2 compositions using computer simulation A Simperler, MD Foster, RG Bell, J Klinowski The Journal of Physical Chemistry B 108 (3), 869-879, 2004 | 26 | 2004 |
| Intramolecular OH·· N hydrogen bonds in 2-hydroxybenzaldimine compounds: Spectroscopic and quantum chemical investigations A Simperler, W Mikenda Monatshefte für Chemie/Chemical Monthly 128 (10), 969-980, 1997 | 22 | 1997 |
| A theoretical study of the reaction kinetics of amines released into the atmosphere from CO2 capture S Manzoor, A Simperler, A Korre International Journal of Greenhouse Gas Control 41, 219-228, 2015 | 20 | 2015 |
| Proton motion and proton transfer in the formamidine–formic acid complex: an ab initio projector augmented wave molecular dynamics study A Simperler, W Mikenda, K Schwarz Chemistry–A European Journal: A European Journal 7 (8), 1606-1613, 2001 | 18 | 2001 |
Robert G BellUCLVerified email at ucl.ac.uk
