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Luke B. Roskop, Ph.D. - Publications

Affiliations: 
2011 Chemistry Iowa State University, Ames, IA, United States 
Area:
Quantum Theory
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18 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055. PMID 37793073 DOI: 10.1021/acs.jctc.3c00379  0.602
2020 Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, ... ... Roskop LB, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188  0.588
2016 Roskop LB, Valeev EF, Carter EA, Gordon MS, Windus TL. 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. PMID 27281508 DOI: 10.1021/Acs.Jctc.6B00315  0.459
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. Journal of Chemical Theory and Computation. 10: 90-101. PMID 26579894 DOI: 10.1021/Ct4006773  0.564
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of perturbative explicitly correlated methods for prototypes of multiconfiguration electronic structure Journal of Chemical Theory and Computation. 10: 90-101. DOI: 10.1021/ct4006773  0.483
2013 Roskop L, Fedorov DG, Gordon MS. Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method Molecular Physics. 111: 1622-1629. DOI: 10.1080/00268976.2013.780102  0.517
2012 Hanson K, Roskop L, Patel N, Griffe L, Djurovich PI, Gordon MS, Thompson ME. Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives. Dalton Transactions (Cambridge, England : 2003). 41: 8648-59. PMID 22677897 DOI: 10.1039/C2Dt30354J  0.416
2011 Roskop L, Gordon MS. Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions. The Journal of Chemical Physics. 135: 044101. PMID 21806084 DOI: 10.1063/1.3609756  0.465
2011 Liu DJ, Ackerman DM, Guo X, Albao MA, Roskop L, Gordon MS, Evans JW. 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. DOI: 10.1557/Opl.2012.437  0.446
2011 Roskop L, Evans JW, Gordon MS. 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. DOI: 10.1021/Jp208410T  0.517
2011 Gordon MS, Roskop L, Devarajan A. Perspective on "the restricted active space self-consistent-field method, implemented with a split-graph unitary group approach" International Journal of Quantum Chemistry. 111: 3280-3283. DOI: 10.1002/Qua.23017  0.446
2010 Hanson K, Roskop L, Djurovich PI, Zahariev F, Gordon MS, Thompson ME. A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension. Journal of the American Chemical Society. 132: 16247-55. PMID 20964380 DOI: 10.1021/Ja1075162  0.444
2010 Hodgson JL, Roskop LB, Gordon MS, Lin CY, Coote ML. Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. The Journal of Physical Chemistry. A. 114: 10458-66. PMID 20812754 DOI: 10.1021/Jp1064165  0.443
2010 Roskop L, Gordon MS. ORMAS-SCF study of silicon (100) surface clusters. The Journal of Physical Chemistry. A. 114: 8817-23. PMID 20446752 DOI: 10.1021/Jp101800Z  0.522
2009 James WH, Müller CW, Buchanan EG, Nix MG, Guo L, Roskop L, Gordon MS, Slipchenko LV, Gellman SH, Zwier TS. Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer. Journal of the American Chemical Society. 131: 14243-5. PMID 19757786 DOI: 10.1021/Ja9054965  0.644
2009 Mullin JM, Roskop LB, Pruitt SR, Collins MA, Gordon MS. Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies. The Journal of Physical Chemistry. A. 113: 10040-9. PMID 19739681 DOI: 10.1021/Jp9036183  0.773
2009 Gordon MS, Mullin JM, Pruitt SR, Roskop LB, Slipchenko LV, Boatz JA. Accurate methods for large molecular systems. The Journal of Physical Chemistry. B. 113: 9646-63. PMID 19368406 DOI: 10.1021/Jp811519X  0.759
2007 Becerra R, Carpenter IW, Gordon MS, Roskop L, Walsh R. Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces. Physical Chemistry Chemical Physics : Pccp. 9: 2121-9. PMID 17464393 DOI: 10.1039/B613638A  0.43
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