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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: de silva n. J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188. J Chem Phys. 2020. PMID: 32321259
Solvent induced shifts in the UV spectrum of amides.
De Silva N, Willow SY, Gordon MS. De Silva N, et al. J Phys Chem A. 2013 Nov 21;117(46):11847-55. doi: 10.1021/jp402999p. Epub 2013 Jun 28. J Phys Chem A. 2013. PMID: 23758065
Anharmonicity of weakly bound M(+)-H2 complexes.
De Silva N, Njegic B, Gordon MS. De Silva N, et al. J Phys Chem A. 2011 Apr 21;115(15):3272-8. doi: 10.1021/jp111299m. Epub 2011 Mar 29. J Phys Chem A. 2011. PMID: 21446713
Conformations of Organophosphine Oxides.
De Silva N, Zahariev F, Hay BP, Gordon MS, Windus TL. De Silva N, et al. J Phys Chem A. 2015 Aug 13;119(32):8765-73. doi: 10.1021/acs.jpca.5b04687. Epub 2015 Jul 29. J Phys Chem A. 2015. PMID: 26186383
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, Hurtado AG, Kraus P, Kruse H, Lee SJR, Misiewicz JP, Naden LN, Ramezanghorbani F, Scheurer M, Schriber JB, Simmonett AC, Steinmetzer J, Wagner JR, Ward L, Welborn M, Altarawy D, Anwar J, Chodera JD, Dreuw A, Kulik HJ, Liu F, Martínez TJ, Matthews DA, Schaefer HF 3rd, Šponer J, Turney JM, Wang LP, De Silva N, King RA, Stanton JF, Gordon MS, Windus TL, Sherrill CD, Burns LA. Smith DGA, et al. Among authors: de silva n. J Chem Phys. 2021 Nov 28;155(20):204801. doi: 10.1063/5.0059356. J Chem Phys. 2021. PMID: 34852489 Free PMC article.
443 results