Luke B. Roskop, Ph.D.
Affiliations: | 2011 | Chemistry | Iowa State University, Ames, IA, United States |
Area:
Quantum TheoryGoogle:
"Luke Roskop"Mean distance: 9.41 | S | N | B | C | P |
Parents
Sign in to add mentor| Mark S. Gordon | grad student | 2011 | Iowa State | |
| (Correlation dreams on a multi-configurational budget.) | ||||
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Publications
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| Zahariev F, Xu P, Westheimer BM, et al. (2023) The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055 |
| Barca GMJ, Bertoni C, Carrington L, et al. (2020) Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102 |
| Roskop LB, Valeev EF, Carter EA, et al. (2016) A Spin-free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Functional Methods. Journal of Chemical Theory and Computation |
| Roskop LB, Kong L, Valeev EF, et al. (2014) Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. Journal of Chemical Theory and Computation. 10: 90-101 |
| Roskop LB, Kong L, Valeev EF, et al. (2014) Assessment of perturbative explicitly correlated methods for prototypes of multiconfiguration electronic structure Journal of Chemical Theory and Computation. 10: 90-101 |
| Roskop L, Fedorov DG, Gordon MS. (2013) Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method Molecular Physics. 111: 1622-1629 |
| Hanson K, Roskop L, Patel N, et al. (2012) Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives. Dalton Transactions (Cambridge, England : 2003). 41: 8648-59 |
| Roskop L, Gordon MS. (2011) Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions. The Journal of Chemical Physics. 135: 044101 |
| Liu DJ, Ackerman DM, Guo X, et al. (2011) Morphological evolution during growth and erosion on vicinal Si(100) surfaces: From electronic structure analyses to atomistic and coarse-grained modeling Materials Research Society Symposium Proceedings. 1411: 17-22 |
| Roskop L, Evans JW, Gordon MS. (2011) Adsorption and diffusion of gallium adatoms on the Si(100)-2 × 1 reconstructed surface: A multiconfiguration self-consistent field study utilizing molecular surface clusters Journal of Physical Chemistry C. 115: 23488-23500 |