| AutoDock Vina 1.2. 0: New docking methods, expanded force field, and python bindings J Eberhardt, D Santos-Martins, AF Tillack, S Forli Journal of chemical information and modeling 61 (8), 3891-3898, 2021 | 3624 | 2021 |
| QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ... Journal of Physics: Condensed Matter 30 (19), 195901, 2018 | 331 | 2018 |
| Spectral control of plasmonic emission enhancement from quantum dots near single silver nanoprisms K Munechika, Y Chen, AF Tillack, AP Kulkarni, IJL Plante, AM Munro, ... Nano letters 10 (7), 2598-2603, 2010 | 293 | 2010 |
| Accelerating AutoDock4 with GPUs and Gradient-Based Local Search D Santos-Martins, L Solis-Vasquez, AF Tillack, MF Sanner, A Koch, S Forli Journal of chemical theory and computation 17 (2), 1060-1073, 2021 | 274 | 2021 |
| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 183 | 2020 |
| Silicon–organic and plasmonic–organic hybrid photonics W Heni, Y Kutuvantavida, C Haffner, H Zwickel, C Kieninger, S Wolf, ... ACS photonics 4 (7), 1576-1590, 2017 | 177 | 2017 |
| Nonlinearities of organic electro-optic materials in nanoscale slots and implications for the optimum modulator design W Heni, C Haffner, DL Elder, AF Tillack, Y Fedoryshyn, R Cottier, ... Optics Express 25 (3), 2627-2653, 2017 | 163 | 2017 |
| Submicrosecond time resolution atomic force microscopy for probing nanoscale dynamics R Giridharagopal, GE Rayermann, G Shao, DT Moore, OG Reid, ... Nano letters 12 (2), 893-898, 2012 | 114 | 2012 |
| GPU-accelerated drug discovery with docking on the summit supercomputer: Porting, optimization, and application to COVID-19 research S LeGrand, A Scheinberg, AF Tillack, M Thavappiragasam, JV Vermaas, ... Proceedings of the 11th ACM international conference on bioinformatics …, 2020 | 78 | 2020 |
| Benzocyclobutene barrier layer for suppressing conductance in nonlinear optical devices during electric field poling W Jin, PV Johnston, DL Elder, AF Tillack, BC Olbricht, J Song, PJ Reid, ... Applied Physics Letters 104 (24), 2014 | 77 | 2014 |
| Quantum dot/plasmonic nanoparticle metachromophores with quantum yields that vary with excitation wavelength K Munechika, Y Chen, AF Tillack, AP Kulkarni, I Jen-La Plante, AM Munro, ... Nano letters 11 (7), 2725-2730, 2011 | 64 | 2011 |
| 1.2. 0: New docking methods, expanded force field, and python bindings., 2021, 61 J Eberhardt, D Santos-Martins, AF Tillack, SFAD Vina DOI: https://doi. org/10.1021/acs. jcim. 1c00203, 3891-3898, 0 | 54 | |
| Surface characterization of polythiophene: fullerene blends on different electrodes using near edge x-ray absorption fine structure AF Tillack, KM Noone, BA MacLeod, D Nordlund, KP Nagle, JA Bradley, ... ACS Applied Materials & Interfaces 3 (3), 726-732, 2011 | 52 | 2011 |
| High-throughput virtual laboratory for drug discovery using massive datasets J Glaser, JV Vermaas, DM Rogers, J Larkin, S LeGrand, S Boehm, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 45 | 2021 |
| Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking L Solis-Vasquez, AF Tillack, D Santos-Martins, A Koch, S LeGrand, S Forli Parallel computing 109, 102861, 2022 | 32 | 2022 |
| Systematic generation of anisotropic coarse-grained Lennard-Jones potentials and their application to ordered soft matter AF Tillack, LE Johnson, BE Eichinger, BH Robinson Journal of chemical theory and computation 12 (9), 4362-4374, 2016 | 26 | 2016 |
| Toward optimal EO response from ONLO chromophores: a statistical mechanics study of optimizing shape AF Tillack, BH Robinson Journal of the Optical Society of America B 33 (12), E121-E129, 2016 | 25 | 2016 |
| Pre-exascale accelerated application development: The ORNL Summit experience L Luo, TP Straatsma, LEA Suarez, R Broer, D Bykov, EF D'Azevedo, ... IBM Journal of Research and Development 64 (3/4), 11: 1-11: 21, 2020 | 23 | 2020 |
| Modeling chromophore order: a guide for improving EO performance AF Tillack, LE Johnson, M Rawal, LR Dalton, BH Robinson MRS Online Proceedings Library (OPL) 1698, mrss14-1698-jj08-05, 2014 | 20 | 2014 |
| Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach AF Tillack | 17 | 2015 |
