| QuantumATK: an integrated platform of electronic and atomic-scale modelling tools S Smidstrup, T Markussen, P Vancraeyveld, J Wellendorff, J Schneider, ... Journal of Physics: Condensed Matter 32 (1), 015901, 2019 | 1619 | 2019 |
| Assessment of the performance of the M05− 2X and M06− 2X exchange-correlation functionals for noncovalent interactions in biomolecules EG Hohenstein, ST Chill, CD Sherrill Journal of Chemical Theory and Computation 4 (12), 1996-2000, 2008 | 890 | 2008 |
| ATK-ForceField: a new generation molecular dynamics software package J Schneider, J Hamaekers, ST Chill, S Smidstrup, J Bulin, R Thesen, ... Modelling and Simulation in Materials Science and Engineering 25 (8), 085007, 2017 | 129 | 2017 |
| A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity RM Anderson, DF Yancey, L Zhang, ST Chill, G Henkelman, RM Crooks Accounts of Chemical Research 48, 1351-1357, 2015 | 92 | 2015 |
| EON: software for long time simulations of atomic scale systems ST Chill, M Welborn, R Terrell, L Zhang, JC Berthet, A Pedersen, ... Modelling and Simulation in Materials Science and Engineering 22 (5), 055002, 2014 | 83 | 2014 |
| A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles DF Yancey, ST Chill, L Zhang, AI Frenkel, G Henkelman, RM Crooks Chemical Science 4 (7), 2912-2921, 2013 | 83 | 2013 |
| Benchmarks for characterization of minima, transition states, and pathways in atomic, molecular, and condensed matter systems ST Chill, J Stevenson, V Ruehle, C Shang, P Xiao, JD Farrell, DJ Wales, ... Journal of chemical theory and computation 10 (12), 5476-5482, 2014 | 62 | 2014 |
| Probing the limits of conventional extended X-ray absorption fine structure analysis using thiolated gold nanoparticles ST Chill, RM Anderson, DF Yancey, AI Frenkel, RM Crooks, G Henkelman ACS nano 9 (4), 4036-4042, 2015 | 49 | 2015 |
| A facile one-pot conversion of aldehydes into nitriles ST Chill, RC Mebane Synthetic Communications® 39 (20), 3601-3606, 2009 | 48 | 2009 |
| Molecular dynamics saddle search adaptive kinetic Monte Carlo ST Chill, G Henkelman The Journal of chemical physics 140 (21), 2014 | 43 | 2014 |
| A combined theoretical and experimental EXAFS study of the structure and dynamics of Au 147 nanoparticles Z Duan, Y Li, J Timoshenko, ST Chill, RM Anderson, DF Yancey, ... Catalysis Science & Technology 6 (18), 6879-6885, 2016 | 34 | 2016 |
| Facile one-pot conversion of aldehydes into amides ST Chill, RC Mebane Synthetic Communications® 40 (13), 2014-2017, 2010 | 21 | 2010 |
| Database of atomistic reaction mechanisms with application to kinetic Monte Carlo R Terrell, M Welborn, ST Chill, G Henkelman The Journal of Chemical Physics 137 (1), 2012 | 16 | 2012 |
| Analysis of estimators for adaptive kinetic Monte Carlo D Aristoff, S Chill, G Simpson Communications in Applied Mathematics and Computational Science 11 (2), 171-186, 2016 | 9 | 2016 |
| Novel method of reducing ketones using sodium hydroxide in isopropanol DR Zuidema, KJ Wert, SL Williams, ST Chill, KL Holte, NK Kokes, ... Synthetic Communications® 40 (8), 1187-1191, 2010 | 9 | 2010 |
| Distributed replica dynamics L Zhang, ST Chill, G Henkelman The Journal of chemical physics 143 (17), 2015 | 4 | 2015 |
| Tandem one-pot conversion of aldehydes into ethyl esters PJ Siler, ST Chill, RC Mebane Synthetic Communications 41 (8), 1247-1250, 2011 | 4 | 2011 |
| ATK-Classical: A New Generation Molecular Dynamics Software Package J Schneider, J Hamaekers, ST Chill, S Smidstrup, J Bulin, R Thesen, ... arXiv preprint arXiv:1701.02495, 2017 | | 2017 |
| Thermal properties of size-selective nanoparticles: Effect of the particle size on Einstein temperature Y Li, RM Anderson, Z Duan, S Chill, RM Crooks, G Henkelman, AI Frenkel Journal of Physics: Conference Series 712 (1), 012063, 2016 | | 2016 |
Graeme HenkelmanProfessor of Chemistry, University of TexasVerifisert e-postadresse på utexas.edu