Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2966 | 2006 |
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 692 | 2000 |
Smart manufacturing J Davis, T Edgar, R Graybill, P Korambath, B Schott, D Swink, J Wang, ... Annual review of chemical and biomolecular engineering 6 (1), 141-160, 2015 | 259 | 2015 |
Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 89 | 2006 |
(Hyper) polarizabilities of GaN, GaP, and GaAs Clusters: An Ab Initio Time-Dependent Hartree− Fock Study PP Korambath, SP Karna The Journal of Physical Chemistry A 104 (20), 4801-4804, 2000 | 83 | 2000 |
Workflow as a service in the cloud: architecture and scheduling algorithms J Wang, P Korambath, I Altintas, J Davis, D Crawl Procedia computer science 29, 546-556, 2014 | 79 | 2014 |
Deploying kepler workflows as services on a cloud infrastructure for smart manufacturing P Korambath, J Wang, A Kumar, L Hochstein, B Schott, R Graybill, ... Procedia Computer Science 29, 2254-2259, 2014 | 53 | 2014 |
Enhanced method for determining rovibrational eigenstates of van der Waals molecules PP Korambath, XT Wu, EF Hayes The Journal of Physical Chemistry 100 (15), 6116-6124, 1996 | 50 | 1996 |
Q-Chem, version 3.0. Q-chem Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Inc.: Pittsburgh, PA, 2007 | 49 | 2007 |
Empirical potential energy surface for ArSH/D and KrSH/D PP Korambath, XT Wu, EF Hayes, CC Carter, TA Miller The Journal of chemical physics 107 (9), 3460-3470, 1997 | 40 | 1997 |
A smart manufacturing use case: Furnace temperature balancing in steam methane reforming process via kepler workflows P Korambath, J Wang, A Kumar, J Davis, R Graybill, B Schott, M Baldea Procedia Computer Science 80, 680-689, 2016 | 39 | 2016 |
Spartan’08, wavefunction, inc. Irvine, CA Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, S Brown, ... Phys. Chem. Chem. Phys 8, 3172-3191, 2006 | 39 | 2006 |
Advances in quantum chemical methods and algorithms in the Q-Chem 3.0 program package Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172-3191, 2006 | 34 | 2006 |
The effect of near-interface network strain on proton trapping in SiO/sub 2 K Vanheusden, PP Korambath, HA Kurtz, SP Karna, DM Fleetwood, ... IEEE Transactions on Nuclear Science 46 (6), 1562-1567, 1999 | 28 | 1999 |
Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations PP Korambath, J Kong, TR Furlani, M Head-Gordon Molecular Physics 100 (11), 1755-1761, 2002 | 25 | 2002 |
High resolution electronic spectroscopy of Kr⋅ OH/D and an empirical potential energy surface CC Carter, TA Miller, HS Lee, PP Korambath, AB McCoy, EF Hayes The Journal of chemical physics 110 (3), 1508-1520, 1999 | 21 | 1999 |
Digitalization of an experimental electrochemical reactor via the smart manufacturing innovation platform B Çıtmacı, J Luo, JB Jang, P Korambath, CG Morales-Guio, JF Davis, ... Digital Chemical Engineering 5, 100050, 2022 | 15 | 2022 |
Implementing the transformation of discrete part manufacturing systems into smart manufacturing platforms B Botcha, Z Wang, S Rajan, N Gautam, STS Bukkapatnam, A Manthanwar, ... International Manufacturing Science and Engineering Conference 51371 …, 2018 | 14 | 2018 |
Theoretical enzyme design using the Kepler scientific workflows on the Grid J Wang, P Korambath, S Kim, S Johnson, K Jin, D Crawl, I Altintas, ... Procedia Computer Science 1 (1), 1175-1184, 2010 | 13 | 2010 |
Infrared spectra, photochemistry, and ab initio calculations of matrix isolated methanethiol/sulfur dioxide complex S Li, H Kurtz, P Korambath, YS Li Journal of Molecular Structure 550, 235-244, 2000 | 13 | 2000 |