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Items: 47

1.

Rovibrational Considerations for the Monomers and Dimers of Magnesium Hydride and Magnesium Fluoride.

Palmer CZ, Fortenberry RC.

J Phys Chem A. 2018 Sep 6;122(35):7079-7088. doi: 10.1021/acs.jpca.8b06611. Epub 2018 Aug 23.

PMID:
30095913
2.

Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods.

Fortenberry RC, Novak CM, Lee TJ.

J Chem Phys. 2018 Jul 14;149(2):024303. doi: 10.1063/1.5043166.

PMID:
30007394
3.

Hydrogen Sulfide as a Scavenger of Sulfur Atomic Cation.

Fortenberry RC, Trabelsi T, Francisco JS.

J Phys Chem A. 2018 Jun 7;122(22):4983-4987. doi: 10.1021/acs.jpca.8b02923. Epub 2018 May 29.

PMID:
29750523
4.

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2.

Fortenberry RC, Novak CM, Layfield JP, Matito E, Lee TJ.

J Chem Theory Comput. 2018 Apr 10;14(4):2155-2164. doi: 10.1021/acs.jctc.8b00164. Epub 2018 Mar 20.

PMID:
29522337
5.

A high-resolution photoelectron imaging and theoretical study of CP- and C2P.

Czekner J, Cheung LF, Johnson EL, Fortenberry RC, Wang LS.

J Chem Phys. 2018 Jan 28;148(4):044301. doi: 10.1063/1.5008570.

PMID:
29390819
6.

Patterns of cation binding to the aromatic amino acid R groups in Trp, Tyr, and Phe.

Scherer SL, Stewart AL, Fortenberry RC.

Comput Biol Chem. 2018 Feb;72:11-15. doi: 10.1016/j.compbiolchem.2017.12.009. Epub 2017 Dec 27.

PMID:
29291590
7.
8.

Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends.

Fortenberry RC, Lee TJ, Layfield JP.

J Chem Phys. 2017 Dec 14;147(22):221101. doi: 10.1063/1.5013026.

PMID:
29246071
9.

Symmetry breaking and spectral considerations of the surprisingly floppy c-C3H radical and the related dipole-bound excited state of c-C3H.

Bassett MK, Fortenberry RC.

J Chem Phys. 2017 Jun 14;146(22):224303. doi: 10.1063/1.4985095.

PMID:
29166048
10.

Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling.

Peters WK, Couch DE, Mignolet B, Shi X, Nguyen QL, Fortenberry RC, Schlegel HB, Remacle F, Kapteyn HC, Murnane MM, Li W.

Proc Natl Acad Sci U S A. 2017 Dec 26;114(52):E11072-E11081. doi: 10.1073/pnas.1712566114. Epub 2017 Nov 6.

11.

Quantum Chemical Rovibrational Analysis of the HOSO Radical.

Fortenberry RC, Francisco JS, Lee TJ.

J Phys Chem A. 2017 Oct 26;121(42):8108-8114. doi: 10.1021/acs.jpca.7b08121. Epub 2017 Oct 13.

PMID:
28972756
12.

Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers.

Fortenberry RC, Thackston R, Francisco JS, Lee TJ.

J Chem Phys. 2017 Aug 21;147(7):074303. doi: 10.1063/1.4985901.

PMID:
28830189
13.

Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC.

Fortenberry RC, Lee TJ, Huang X.

Phys Chem Chem Phys. 2017 Aug 30;19(34):22860-22869. doi: 10.1039/c7cp04257d.

PMID:
28812071
14.

Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN.

Novak CM, Fortenberry RC.

Phys Chem Chem Phys. 2017 Feb 15;19(7):5230-5238. doi: 10.1039/c6cp08140a.

PMID:
28150006
15.

The rovibrational nature of cis- and trans-HNNS: A possible nitrogen molecule progenitor.

Fortenberry RC.

J Chem Phys. 2016 Nov 28;145(20):204302.

PMID:
27908132
16.

A spectroscopic case for SPSi detection: The third-row in a single molecule.

Finney B, Fortenberry RC, Francisco JS, Peterson KA.

J Chem Phys. 2016 Sep 28;145(12):124311.

PMID:
27782681
17.

Quantum Chemical Analysis of the CO-HNN+ Proton-Bound Complex.

Fortenberry RC, Lee TJ, Francisco JS.

J Phys Chem A. 2016 Oct 6;120(39):7745-7752. Epub 2016 Sep 26.

PMID:
27643412
18.

Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions.

Fortenberry RC, Moore MM, Lee TJ.

J Phys Chem A. 2016 Sep 22;120(37):7327-34. doi: 10.1021/acs.jpca.6b06654. Epub 2016 Sep 12.

19.

Electronically Excited States of Anisotropically Extended Singly-Deprotonated PAH Anions.

Theis ML, Candian A, Tielens AG, Lee TJ, Fortenberry RC.

J Phys Chem A. 2015 Dec 31;119(52):13048-54. doi: 10.1021/acs.jpca.5b10421. Epub 2015 Dec 22.

PMID:
26645382
20.

Energetics, structure, and rovibrational spectroscopic properties of the sulfurous anions SNO(-) and OSN(.).

Fortenberry RC, Francisco JS.

J Chem Phys. 2015 Nov 14;143(18):184301. doi: 10.1063/1.4935056.

PMID:
26567656
21.

Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(+).

Yu Q, Bowman JM, Fortenberry RC, Mancini JS, Lee TJ, Crawford TD, Klemperer W, Francisco JS.

J Phys Chem A. 2015 Nov 25;119(47):11623-31. doi: 10.1021/acs.jpca.5b09682. Epub 2015 Nov 12.

PMID:
26529262
22.

Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues.

Fortenberry RC, Francisco JS.

J Chem Phys. 2015 Aug 28;143(8):084308. doi: 10.1063/1.4929472.

PMID:
26328844
23.

Communication: Spectroscopic consequences of proton delocalization in OCHCO⁺.

Fortenberry RC, Yu Q, Mancini JS, Bowman JM, Lee TJ, Crawford TD, Klemperer WF, Francisco JS.

J Chem Phys. 2015 Aug 21;143(7):071102. doi: 10.1063/1.4929345.

PMID:
26298107
24.

Interstellar Anions: The Role of Quantum Chemistry.

Fortenberry RC.

J Phys Chem A. 2015 Oct 1;119(39):9941-53. doi: 10.1021/acs.jpca.5b05056. Epub 2015 Aug 14.

PMID:
26237230
25.

Theoretical Rovibronic Treatment of the X̃ (2)Σ(+) and à (2)Π States of C2H and the X̃ (1)Σ(+) State of C2H(-) from Quartic Force Fields.

Morgan WJ, Fortenberry RC.

J Phys Chem A. 2015 Jul 9;119(27):7013-25. doi: 10.1021/acs.jpca.5b03489. Epub 2015 Jun 29.

PMID:
26061535
26.

Electronically excited states of PANH anions.

Theis ML, Candian A, Tielens AG, Lee TJ, Fortenberry RC.

Phys Chem Chem Phys. 2015 Jun 14;17(22):14761-72. doi: 10.1039/c5cp01354b.

PMID:
25975430
27.

Trihydrogen cation with neon and argon: structural, energetic, and spectroscopic data from quartic force fields.

Theis RA, Fortenberry RC.

J Phys Chem A. 2015 May 21;119(20):4915-22. doi: 10.1021/acs.jpca.5b03058. Epub 2015 May 11.

PMID:
25923978
28.

The performance of low-cost commercial cloud computing as an alternative in computational chemistry.

Thackston R, Fortenberry RC.

J Comput Chem. 2015 May 5;36(12):926-33. doi: 10.1002/jcc.23882. Epub 2015 Mar 9.

PMID:
25753841
29.

Predictable valence excited states of anions.

Fortenberry RC, Morgan WJ, Enyard JD.

J Phys Chem A. 2014 Nov 13;118(45):10763-9. doi: 10.1021/jp509512u. Epub 2014 Oct 29.

PMID:
25333194
30.

Quartic force fields for excited electronic states: rovibronic reference data for the 1 (2)A' and 1 (2)A″ states of the isoformyl radical, HOC.

Morgan WJ, Fortenberry RC.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:965-72. doi: 10.1016/j.saa.2014.07.082. Epub 2014 Aug 8.

PMID:
25168234
31.

Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5).

Kokkin DL, Reilly NJ, Fortenberry RC, Crawford TD, McCarthy MC.

J Chem Phys. 2014 Jul 28;141(4):044310. doi: 10.1063/1.4883521.

PMID:
25084913
32.

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues.

Fortenberry RC, Huang X, Crawford TD, Lee TJ.

J Phys Chem A. 2014 Aug 28;118(34):7034-43. doi: 10.1021/jp506441g. Epub 2014 Aug 12.

PMID:
25076406
33.

Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields.

Fortenberry RC, Huang X, McCarthy MC, Crawford TD, Lee TJ.

J Phys Chem B. 2014 Jun 19;118(24):6498-510. doi: 10.1021/jp412362h. Epub 2014 Apr 3.

PMID:
24635494
34.

Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields.

Fortenberry RC, Crawford TD, Lee TJ.

J Phys Chem A. 2013 Nov 7;117(44):11339-45. doi: 10.1021/jp408750h. Epub 2013 Oct 25.

PMID:
24102307
35.

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields.

Huang X, Fortenberry RC, Lee TJ.

J Chem Phys. 2013 Aug 28;139(8):084313. doi: 10.1063/1.4819069.

PMID:
24007003
36.

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces.

Fortenberry RC, Huang X, Schwenke DW, Lee TJ.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Feb 5;119:76-83. doi: 10.1016/j.saa.2013.03.092. Epub 2013 Apr 11.

PMID:
23692860
37.

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ.

J Phys Chem A. 2013 Aug 15;117(32):6932-9. doi: 10.1021/jp3102546. Epub 2012 Dec 10.

PMID:
23199284
38.

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields.

Fortenberry RC, Huang X, Crawford TD, Lee TJ.

J Phys Chem A. 2013 Oct 3;117(39):9324-30. doi: 10.1021/jp309243s. Epub 2012 Nov 30.

PMID:
23121098
39.

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Phys Chem A. 2012 Sep 27;116(38):9582-90. Epub 2012 Sep 18.

PMID:
22950849
40.

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Chem Phys. 2012 Jun 21;136(23):234309. doi: 10.1063/1.4729309.

PMID:
22779595
41.

The electronic spectrum of Si3 I: triplet D(3h) system.

Reilly NJ, Kokkin DL, Zhuang X, Gupta V, Nagarajan R, Fortenberry RC, Maier JP, Steimle TC, Stanton JF, McCarthy MC.

J Chem Phys. 2012 May 21;136(19):194307. doi: 10.1063/1.4704672.

PMID:
22612095
42.

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Chem Phys. 2011 Dec 7;135(21):214303. doi: 10.1063/1.3663615.

PMID:
22149788
43.

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Chem Phys. 2011 Oct 7;135(13):134301. doi: 10.1063/1.3643336.

PMID:
21992299
44.

Singlet excited states of silicon-containing anions relevant to interstellar chemistry.

Fortenberry RC, Crawford TD.

J Phys Chem A. 2011 Jul 21;115(28):8119-24. doi: 10.1021/jp204844j. Epub 2011 Jun 23.

PMID:
21657223
45.

Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest.

Fortenberry RC, Crawford TD.

J Chem Phys. 2011 Apr 21;134(15):154304. doi: 10.1063/1.3576053.

PMID:
21513384
46.

A benchmark study of the vertical electronic spectra of the linear chain radicals C(2)H and C(4)H.

Fortenberry RC, King RA, Stanton JF, Crawford TD.

J Chem Phys. 2010 Apr 14;132(14):144303. doi: 10.1063/1.3376073.

PMID:
20405992
47.

Calcific aortic stenosis: tomographic visualization.

Burch GE, Fortenberry RC.

J La State Med Soc. 1981 Nov;133(11):164-9. No abstract available.

PMID:
7320611

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