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
2977 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
268 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
80 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 Ar 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 