Roskop LB - Search Results

1

Recent developments in the general atomic and molecular electronic structure system.

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, Li H, Li W, Lutz JJ, Magoulas I, Mato J, Mironov V, Nakata H, Pham BQ, Piecuch P, Poole D, Pruitt SR, Rendell AP, Roskop LB, Ruedenberg K, Sattasathuchana T, Schmidt MW, Shen J, Slipchenko L, Sosonkina M, Sundriyal V, Tiwari A, Galvez Vallejo JL, Westheimer B, Włoch M, Xu P, Zahariev F, Gordon MS. Barca GMJ, et al. Among authors: roskop lb. J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188. J Chem Phys. 2020. PMID: 32321259

2

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.

Becerra R, Carpenter IW, Gordon MS, Roskop L, Walsh R. Becerra R, et al. Phys Chem Chem Phys. 2007 May 7;9(17):2121-9. doi: 10.1039/b613638a. Epub 2007 Mar 6. Phys Chem Chem Phys. 2007. PMID: 17464393

3

Accurate methods for large molecular systems.

Gordon MS, Mullin JM, Pruitt SR, Roskop LB, Slipchenko LV, Boatz JA. Gordon MS, et al. Among authors: roskop lb. J Phys Chem B. 2009 Jul 23;113(29):9646-63. doi: 10.1021/jp811519x. J Phys Chem B. 2009. PMID: 19368406

4

Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies.

Mullin JM, Roskop LB, Pruitt SR, Collins MA, Gordon MS. Mullin JM, et al. Among authors: roskop lb. J Phys Chem A. 2009 Sep 17;113(37):10040-9. doi: 10.1021/jp9036183. J Phys Chem A. 2009. PMID: 19739681

5

Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer.

James WH 3rd, Müller CW, Buchanan EG, Nix MG, Guo L, Roskop L, Gordon MS, Slipchenko LV, Gellman SH, Zwier TS. James WH 3rd, et al. J Am Chem Soc. 2009 Oct 14;131(40):14243-5. doi: 10.1021/ja9054965. J Am Chem Soc. 2009. PMID: 19757786

6

ORMAS-SCF study of silicon (100) surface clusters.

Roskop L, Gordon MS. Roskop L, et al. J Phys Chem A. 2010 Aug 26;114(33):8817-23. doi: 10.1021/jp101800z. J Phys Chem A. 2010. PMID: 20446752

7

Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines.

Hodgson JL, Roskop LB, Gordon MS, Lin CY, Coote ML. Hodgson JL, et al. Among authors: roskop lb. J Phys Chem A. 2010 Sep 30;114(38):10458-66. doi: 10.1021/jp1064165. J Phys Chem A. 2010. PMID: 20812754

8

A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension.

Hanson K, Roskop L, Djurovich PI, Zahariev F, Gordon MS, Thompson ME. Hanson K, et al. J Am Chem Soc. 2010 Nov 17;132(45):16247-55. doi: 10.1021/ja1075162. Epub 2010 Oct 21. J Am Chem Soc. 2010. PMID: 20964380

9

Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions.

Roskop L, Gordon MS. Roskop L, et al. J Chem Phys. 2011 Jul 28;135(4):044101. doi: 10.1063/1.3609756. J Chem Phys. 2011. PMID: 21806084

10

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.

Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Roskop LB, et al. J Chem Theory Comput. 2014 Jan 14;10(1):90-101. doi: 10.1021/ct4006773. Epub 2013 Dec 4. J Chem Theory Comput. 2014. PMID: 26579894 No abstract available.

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