| Year |
Citation |
Score |
| 2023 |
Moon NT, Duerden AJ, McFadden TMC, Seifert NA, Guirgis GA, Grubbs GS. Rotational Spectrum and Ring Structures of Silacyclohex-2-ene and 1,1-Difluorosilacyclohex-2-ene. The Journal of Physical Chemistry. A. 128: 10-19. PMID 38159057 DOI: 10.1021/acs.jpca.3c04027 |
0.443 |
|
| 2023 |
Seifert NA, Prozument K, Davis MJ. Computational optimal transport for molecular spectra: The fully continuous case. The Journal of Chemical Physics. 159. PMID 37877485 DOI: 10.1063/5.0166469 |
0.748 |
|
| 2022 |
Marshall MD, Leung HO, Domingos SR, Krin A, Schnell M, Seifert NA, Xu Y, Jäger W. Examining the gas-phase homodimers of 3,3,3-trifluoro-1,2-epoxypropane using quantum chemistry and microwave spectroscopy. Physical Chemistry Chemical Physics : Pccp. 24: 28495-28505. PMID 36408893 DOI: 10.1039/d2cp04663f |
0.562 |
|
| 2022 |
Carlson CD, Hazrah AS, Mason D, Yang Q, Seifert NA, Xu Y. Alternating 1-Phenyl-2,2,2-Trifluoroethanol Conformational Landscape With the Addition of One Water: Conformations and Large Amplitude Motions. The Journal of Physical Chemistry. A. PMID 36191084 DOI: 10.1021/acs.jpca.2c05803 |
0.39 |
|
| 2022 |
Wu B, Seifert NA, Insausti A, Ma J, Oswald S, Jäger W, Xu Y. 2,2,3,3,3-Pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunnelling motion. Physical Chemistry Chemical Physics : Pccp. PMID 35686993 DOI: 10.1039/d2cp01895k |
0.631 |
|
| 2022 |
Seifert NA, Prozument K, Davis MJ. Computational optimal transport for molecular spectra: The semi-discrete case. The Journal of Chemical Physics. 156: 134117. PMID 35395885 DOI: 10.1063/5.0087385 |
0.74 |
|
| 2022 |
Hazrah AS, Nanayakkara S, Seifert NA, Kraka E, Jäger W. Structural study of 1- and 2-naphthol: new insights into the non-covalent H-H interaction in -1-naphthol. Physical Chemistry Chemical Physics : Pccp. PMID 35080568 DOI: 10.1039/d1cp05632h |
0.522 |
|
| 2021 |
Wu B, Hazrah AS, Seifert NA, Oswald S, Jäger W, Xu Y. Higher-Energy Hexafluoroisopropanol···Water Isomer and Its Large Amplitude Motions: Rotational Spectra and DFT Calculations. The Journal of Physical Chemistry. A. PMID 34846154 DOI: 10.1021/acs.jpca.1c09058 |
0.583 |
|
| 2021 |
Seifert NA, Prozument K, Davis MJ. Computational optimal transport for molecular spectra: The fully discrete case. The Journal of Chemical Physics. 155: 184101. PMID 34773953 DOI: 10.1063/5.0069681 |
0.738 |
|
| 2021 |
Wu B, Seifert NA, Oswald S, Jäger W, Xu Y. Rotational Spectrum and Molecular Structures of the Binary Aggregates of 1,1,1,3,3,3-Hexafluoro-2-propanol with Ne and Ar. The Journal of Physical Chemistry. A. PMID 34115508 DOI: 10.1021/acs.jpca.1c03757 |
0.572 |
|
| 2021 |
Calabrese C, Temelso B, Usabiaga I, Seifert NA, Basterretxea FJ, Prampolini G, Shields GC, Pate BH, Evangelisti L, Cocinero EJ. The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane. Angewandte Chemie (International Ed. in English). PMID 34028158 DOI: 10.1002/anie.202103900 |
0.576 |
|
| 2021 |
Zaleski DP, Sivaramakrishnan R, Weller HR, Seifert NA, Bross DH, Ruscic B, Moore KB, Elliott SN, Copan AV, Harding LB, Klippenstein SJ, Field RW, Prozument K. Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm. Journal of the American Chemical Society. PMID 33615780 DOI: 10.1021/jacs.0c11677 |
0.771 |
|
| 2021 |
Xie F, Mahendiran S, Seifert NA, Xu Y. Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation. Physical Chemistry Chemical Physics : Pccp. PMID 33533340 DOI: 10.1039/d0cp06265k |
0.381 |
|
| 2021 |
Xie F, Seifert NA, Hazrah AS, Jäger W, Xu Y. Conformational Landscape, Chirality Recognition and Chiral Analyses: Rotational Spectroscopy of Tetrahydro-2-Furoic Acid···Propylene Oxide Conformers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33453085 DOI: 10.1002/cphc.202000995 |
0.573 |
|
| 2020 |
Xie F, Seifert NA, Jaeger W, Xu Y. Conformational Panorama and Chirality Controlled Structure-Energy Relationship in a Chiral Carboxylic Acid Dimer. Angewandte Chemie (International Ed. in English). PMID 32500551 DOI: 10.1002/Anie.202005685 |
0.458 |
|
| 2020 |
Lu T, Xie F, Seifert NA, Jäger W, Xu Y. Conformational landscape and intricate conformational relaxation paths of 4,4,4-trifluoro-1-butanol: Rotational spectroscopy and quantum chemical calculations Journal of Molecular Structure. 1217: 128359. DOI: 10.1016/J.Molstruc.2020.128359 |
0.6 |
|
| 2019 |
Xie F, Seifert NA, Heger M, Thomas J, Jäger W, Xu Y. The rich conformational landscape of perillyl alcohol revealed by broadband rotational spectroscopy and theoretical modelling. Physical Chemistry Chemical Physics : Pccp. PMID 31287115 DOI: 10.1039/C9Cp03028J |
0.612 |
|
| 2019 |
Gao J, Seifert NA, Jäger W. A microwave spectroscopic and ab initio study of keto-enol tautomerism and isomerism in the cyclohexanone-water complex. Physical Chemistry Chemical Physics : Pccp. PMID 31184667 DOI: 10.1039/C9Cp01999E |
0.657 |
|
| 2019 |
Seifert NA, Hazrah AS, Jäger W. The 1-Naphthol Dimer and Its Surprising Preference for π-π Stacking over Hydrogen Bonding. The Journal of Physical Chemistry Letters. 2836-2841. PMID 31002249 DOI: 10.1021/Acs.Jpclett.9B00646 |
0.643 |
|
| 2019 |
Oswald S, Seifert NA, Bohle F, Gawrilow M, Grimme S, Jäger W, Xu Y, Suhm MA. The chiral trimer and a metastable chiral dimer of achiral hexafluoroisopropanol: A multi-messenger study. Angewandte Chemie (International Ed. in English). PMID 30767337 DOI: 10.1002/Anie.201813881 |
0.589 |
|
| 2018 |
Xie F, Ng X, Seifert NA, Thomas J, Jäger W, Xu Y. Rotational spectroscopy of chiral tetrahydro-2-furoic acid: Conformational landscape, conversion, and abundances. The Journal of Chemical Physics. 149: 224306. PMID 30553266 DOI: 10.1063/1.5063683 |
0.628 |
|
| 2018 |
Seifert NA, Thomas J, Jäger W, Xu Y. Rotational spectra and theoretical study of tetramers and trimers of 2-fluoroethanol: dramatic intermolecular compensation for intramolecular instability. Physical Chemistry Chemical Physics : Pccp. PMID 30374501 DOI: 10.1039/C8Cp05653F |
0.574 |
|
| 2018 |
Li LY, Seifert NA, Xie F, Heger M, Xu Y, Jäger W. A spectroscopic and ab initio study of the hydrogen peroxide-formic acid complex: hindering the internal motion of HO. Physical Chemistry Chemical Physics : Pccp. PMID 30094452 DOI: 10.1039/C8Cp03342K |
0.61 |
|
| 2018 |
Carlson CD, Seifert NA, Heger M, Xie F, Thomas J, Xu Y. Conformational dynamics of 1-phenyl-2,2,2-trifluoroethanol by rotational spectroscopy and ab initio calculations Journal of Molecular Spectroscopy. 351: 62-67. DOI: 10.1016/J.Jms.2018.07.006 |
0.521 |
|
| 2017 |
Schnitzler EG, Seifert NA, Kusuma I, Jaeger W. Rotational Spectroscopy of p-Toluic Acid and its 1:1 Complex with Water. The Journal of Physical Chemistry. A. PMID 29049883 DOI: 10.1021/Acs.Jpca.7B08984 |
0.775 |
|
| 2017 |
Seifert NA, Zaleski DP, Fehnel R, Goswami M, Pate BH, Lehmann KK, Leung HO, Marshall MD, Stanton JF. The gas-phase structure of the asymmetric, trans-dinitrogen tetroxide (N2O4), formed by dimerization of nitrogen dioxide (NO2), from rotational spectroscopy and ab initio quantum chemistry. The Journal of Chemical Physics. 146: 134305. PMID 28390374 DOI: 10.1063/1.4979182 |
0.805 |
|
| 2017 |
Thomas J, Seifert NA, Jäger W, Xu Y. A Direct Link from the Gas to the Condensed Phase: A Rotational Spectroscopic Study of 2,2,2-Trifluoroethanol Trimers. Angewandte Chemie (International Ed. in English). PMID 28229516 DOI: 10.1002/Anie.201612161 |
0.619 |
|
| 2017 |
Schnitzler EG, Seifert NA, Ghosh S, Thomas J, Xu Y, Jäger W. Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid-water complex. Physical Chemistry Chemical Physics : Pccp. PMID 28120966 DOI: 10.1039/C6Cp08741H |
0.791 |
|
| 2016 |
Akmeemana AG, Kang JM, Dorris RE, Nelson RD, Anderton AM, Peebles RA, Peebles SA, Seifert NA, Pate BH. Effect of aromatic ring fluorination on CHπ interactions: microwave spectrum and structure of the 1,2-difluorobenzeneacetylene dimer. Physical Chemistry Chemical Physics : Pccp. PMID 27530245 DOI: 10.1039/C6Cp04737H |
0.693 |
|
| 2016 |
Gao J, Seifert NA, Thomas J, Xu Y, Jäger W. Structure and internal rotation dynamics of the acetone-neon complex studied by microwave spectroscopy Journal of Molecular Spectroscopy. 330: 228-235. DOI: 10.1016/J.Jms.2016.09.006 |
0.638 |
|
| 2015 |
Guirgis GA, Askarian SM, Morris T, Palmer MH, Pate BH, Seifert NA. Molecular Structure of Cyclopropyl (Isocyanato) Silane: A Combined Microwave Spectral and Theoretical Study. The Journal of Physical Chemistry. A. PMID 26580291 DOI: 10.1021/Acs.Jpca.5B10154 |
0.667 |
|
| 2015 |
Guirgis GA, Sawant DK, Brenner RE, Deodhar BS, Seifert NA, Geboes Y, Pate BH, Herrebout WA, Hickman DV, Durig JR. Microwave, r0 Structural Parameters, Conformational Stability and Vibrational Assignment of (Chloromethyl)fluorosilane. The Journal of Physical Chemistry. A. PMID 26436757 DOI: 10.1021/Acs.Jpca.5B06679 |
0.649 |
|
| 2015 |
Seifert NA, Pérez C, Neill JL, Pate BH, Vallejo-López M, Lesarri A, Cocinero EJ, Castaño F. Chiral recognition and atropisomerism in the sevoflurane dimer. Physical Chemistry Chemical Physics : Pccp. 17: 18282-7. PMID 25959977 DOI: 10.1039/C5Cp01025J |
0.801 |
|
| 2015 |
Evangelisti L, Perez C, Seifert NA, Pate BH, Dehghany M, Moazzen-Ahmadi N, McKellar AR. Theory vs. experiment for molecular clusters: Spectra of OCS trimers and tetramers. The Journal of Chemical Physics. 142: 104309. PMID 25770542 DOI: 10.1063/1.4914323 |
0.76 |
|
| 2015 |
Guirgis GA, Overby JS, Barker TJ, Palmer MH, Pate BH, Seifert NA. The molecular structure of methylfluoroisocyanato silane: a combined microwave spectral and theoretical study. The Journal of Physical Chemistry. A. 119: 652-8. PMID 25551546 DOI: 10.1021/jp511354j |
0.657 |
|
| 2015 |
Seifert NA, Finneran IA, Perez C, Zaleski DP, Neill JL, Steber AL, Suenram RD, Lesarri A, Shipman ST, Pate BH. AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal Journal of Molecular Spectroscopy. 312: 13-21. DOI: 10.1016/J.Jms.2015.02.003 |
0.778 |
|
| 2014 |
Pérez C, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH. Hydrogen bond cooperativity and the three-dimensional structures of water nonamers and decamers. Angewandte Chemie (International Ed. in English). 53: 14368-72. PMID 25348841 DOI: 10.1002/Anie.201407447 |
0.797 |
|
| 2014 |
Ulrich NW, Seifert NA, Dorris RE, Peebles RA, Pate BH, Peebles SA. Benzene···acetylene: a structural investigation of the prototypical CH···π interaction. Physical Chemistry Chemical Physics : Pccp. 16: 8886-94. PMID 24686437 DOI: 10.1039/C4Cp00845F |
0.696 |
|
| 2014 |
Seifert NA, Zaleski DP, Pérez C, Neill JL, Pate BH, Vallejo-López M, Lesarri A, Cocinero EJ, Castaño F, Kleiner I. Probing the C-H⋅⋅⋅π weak hydrogen bond in anesthetic binding: the sevoflurane-benzene cluster. Angewandte Chemie (International Ed. in English). 53: 3210-3. PMID 24520035 DOI: 10.1002/Anie.201309848 |
0.792 |
|
| 2014 |
Durig JR, Guirgis GA, Sawant DK, Seifert NA, Deodhar BS, Pate BH, Panikar SS, Groner P, Overby JS, Askarian SM. Microwave, r0 structural parameters, conformational stability and vibrational assignment of cyclopropylcyanosilane Chemical Physics. 445: 68-81. DOI: 10.1016/J.Chemphys.2014.10.004 |
0.646 |
|
| 2013 |
Ulrich NW, Songer TS, Peebles RA, Peebles SA, Seifert NA, Pérez C, Pate BH. Effect of aromatic ring fluorination on CH···π interactions: rotational spectrum and structure of the fluorobenzene···acetylene weakly bound dimer. Physical Chemistry Chemical Physics : Pccp. 15: 18148-54. PMID 24060903 DOI: 10.1039/C3Cp53399A |
0.745 |
|
| 2013 |
Seifert NA, Steber AL, Neill JL, Pérez C, Zaleski DP, Pate BH, Lesarri A. The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy. Physical Chemistry Chemical Physics : Pccp. 15: 11468-77. PMID 23749053 DOI: 10.1039/C3Cp51725J |
0.8 |
|
| 2013 |
Martinez O, Zaleski DP, Seifert NA, Steber AL, Muckle MT, Loomis RA, Corby JF, Crabtree KN, Jewell PR, Hollis JM, Lovas FJ, Vasquez D, Nyiramahirwe J, Sciortino N, Johnson K, et al. Detection of E-cyanomethanimine toward sagittarius B2(N) in the green bank telescope primos survey Astrophysical Journal Letters. 765. DOI: 10.1088/2041-8205/765/1/L10 |
0.758 |
|
| 2013 |
Guirgis GA, Klaassen JJ, Pate BH, Seifert NA, Darkhalil ID, Deodhar BS, Wyatt JK, Dukes HW, Kruger M, Durig JR. Microwave, infrared, and Raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1,3-disilacyclopentane Journal of Molecular Structure. 1049: 400-408. DOI: 10.1016/J.Molstruc.2013.06.042 |
0.69 |
|
| 2013 |
Pérez C, Lobsiger S, Seifert NA, Zaleski DP, Temelso B, Shields GC, Kisiel Z, Pate BH. Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer Chemical Physics Letters. 571: 1-15. DOI: 10.1016/J.Cplett.2013.04.014 |
0.82 |
|
| 2013 |
Pate BH, Seifert NA, Guirgis GA, Deodhar BS, Klaassen JJ, Darkhalil ID, Crow JA, Wyatt JK, Dukes HW, Durig JR. Microwave, infrared, and Raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1,1,3,3-tetrafluoro-1,3- disilacyclopentane Chemical Physics. 416: 33-42. DOI: 10.1016/J.Chemphys.2013.03.002 |
0.611 |
|
| 2012 |
Guirgis GA, Overby JS, Palmer MH, Peebles RA, Peebles SA, Elmuti LF, Obenchain DA, Pate BH, Seifert NA. Molecular structure of methyldifluoroisocyanato silane: a combined microwave spectral and theoretical study. The Journal of Physical Chemistry. A. 116: 7822-9. PMID 22757670 DOI: 10.1021/Jp302519H |
0.708 |
|
| 2012 |
Pérez C, Muckle MT, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH. Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy. Science (New York, N.Y.). 336: 897-901. PMID 22605772 DOI: 10.1126/Science.1220574 |
0.798 |
|
| 2012 |
Seifert NA, Guirgis GA, Pate BH. The molecular structure of methyl(difluoro)silyl chloride as determined by broadband microwave spectroscopy Journal of Molecular Structure. 1023: 222-226. DOI: 10.1016/J.Molstruc.2012.04.078 |
0.679 |
|
| 2012 |
Zaleski DP, Neill JL, Muckle MT, Seifert NA, Brandon Carroll P, Widicus Weaver SL, Pate BH. A K a-band chirped-pulse Fourier transform microwave spectrometer Journal of Molecular Spectroscopy. 280: 68-76. DOI: 10.1016/J.Jms.2012.07.014 |
0.783 |
|
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