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Items: 28

1.

Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. I. The Löwdin α-function method.

Nguyen D, Kisiel Z, Volkov A.

Acta Crystallogr A Found Adv. 2018 Sep 1;74(Pt 5):524-536. doi: 10.1107/S2053273318008690. Epub 2018 Sep 1.

PMID:
30182939
2.

Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications.

Temelso B, Klein KL, Mabey JW, Pérez C, Pate BH, Kisiel Z, Shields GC.

J Chem Theory Comput. 2018 Feb 13;14(2):1141-1153. doi: 10.1021/acs.jctc.7b00938. Epub 2018 Feb 1.

PMID:
29328634
3.

Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene.

Steber AL, Pérez C, Temelso B, Shields GC, Rijs AM, Pate BH, Kisiel Z, Schnell M.

J Phys Chem Lett. 2017 Dec 7;8(23):5744-5750. doi: 10.1021/acs.jpclett.7b02695. Epub 2017 Nov 13.

PMID:
29112436
4.

ALMA detection and astrobiological potential of vinyl cyanide on Titan.

Palmer MY, Cordiner MA, Nixon CA, Charnley SB, Teanby NA, Kisiel Z, Irwin PGJ, Mumma MJ.

Sci Adv. 2017 Jul 28;3(7):e1700022. doi: 10.1126/sciadv.1700022. eCollection 2017 Jul.

5.

Corannulene and its complex with water: a tiny cup of water.

Pérez C, Steber AL, Rijs AM, Temelso B, Shields GC, Lopez JC, Kisiel Z, Schnell M.

Phys Chem Chem Phys. 2017 Jun 7;19(22):14214-14223. doi: 10.1039/c7cp01506b.

PMID:
28474023
6.

A rigorous detection of interstellar CH3NCO: An important missing species in astrochemical networks.

Cernicharo J, Kisiel Z, Tercero B, Kolesniková L, Medvedev IR, López A, Fortman S, Winnewisser M, de Lucia FC, Alonso JL, Guillemin JC.

Astron Astrophys. 2016 Mar;587. pii: L4.

7.

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.

Richardson JO, Pérez C, Lobsiger S, Reid AA, Temelso B, Shields GC, Kisiel Z, Wales DJ, Pate BH, Althorpe SC.

Science. 2016 Mar 18;351(6279):1310-3. doi: 10.1126/science.aae0012.

8.

Wetting Camphor: Multi-Isotopic Substitution Identifies the Complementary Roles of Hydrogen Bonding and Dispersive Forces.

Pérez C, Krin A, Steber AL, López JC, Kisiel Z, Schnell M.

J Phys Chem Lett. 2016 Jan 7;7(1):154-60. doi: 10.1021/acs.jpclett.5b02541. Epub 2015 Dec 24.

PMID:
26689110
9.

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species.

Pirali O, Kisiel Z, Goubet M, Gruet S, Martin-Drumel MA, Cuisset A, Hindle F, Mouret G.

J Chem Phys. 2015 Mar 14;142(10):104310. doi: 10.1063/1.4913750.

PMID:
25770543
10.

Hydrogen bond cooperativity and the three-dimensional structures of water nonamers and decamers.

Pérez C, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH.

Angew Chem Int Ed Engl. 2014 Dec 22;53(52):14368-72. doi: 10.1002/anie.201407447. Epub 2014 Oct 27.

PMID:
25348841
11.

Interactions between freons: a rotational study of CH₂F₂-CH₂Cl₂.

Gou Q, Spada L, Vallejo-López M, Kisiel Z, Caminati W.

Chem Asian J. 2014 Apr;9(4):1032-8. doi: 10.1002/asia.201301722. Epub 2014 Feb 26.

PMID:
24573907
12.

Far-infrared spectrum of S(CN)2 measured with synchrotron radiation: global analysis of the available high-resolution spectroscopic data.

Kisiel Z, Winnewisser M, Winnewisser BP, De Lucia FC, Tokaryk DW, Billinghurst BE.

J Phys Chem A. 2013 Dec 19;117(50):13815-24. doi: 10.1021/jp408255m. Epub 2013 Oct 28.

PMID:
24099452
13.

Rotation and rotation-vibration spectroscopy of the 0+-0- inversion doublet in deuterated cyanamide.

Kisiel Z, Kraśnicki A, Jabs W, Herbst E, Winnewisser BP, Winnewisser M.

J Phys Chem A. 2013 Oct 3;117(39):9889-98. doi: 10.1021/jp3128687. Epub 2013 Apr 9.

PMID:
23514359
14.

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

Pérez C, Muckle MT, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH.

Science. 2012 May 18;336(6083):897-901. doi: 10.1126/science.1220574.

15.

Structure and properties of the (HCl)2H2O cluster observed by chirped-pulse Fourier transform microwave spectroscopy.

Kisiel Z, Lesarri A, Neill JL, Muckle MT, Pate BH.

Phys Chem Chem Phys. 2011 Aug 21;13(31):13912-9. doi: 10.1039/c1cp20841a. Epub 2011 Jul 8.

PMID:
21743896
16.

Determination of precise relative energies of conformers of n-propanol by rotational spectroscopy.

Kisiel Z, Dorosh O, Maeda A, Medvedev IR, De Lucia FC, Herbst E, Drouin BJ, Pearson JC, Shipman ST.

Phys Chem Chem Phys. 2010 Aug 1;12(29):8329-39. doi: 10.1039/c002156c. Epub 2010 May 26.

PMID:
20502812
17.

Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate.

Goubet M, Motiyenko RA, Réal F, Margulès L, Huet TR, Asselin P, Soulard P, Krasnicki A, Kisiel Z, Alekseev EA.

Phys Chem Chem Phys. 2009 Mar 21;11(11):1719-28. doi: 10.1039/b817361c. Epub 2009 Jan 29.

PMID:
19290343
18.

The rotational spectra, electric dipole moments and molecular structures of anisole and benzaldehyde.

Desyatnyk O, Pszczółkowski L, Thorwirth S, Krygowski TM, Kisiel Z.

Phys Chem Chem Phys. 2005 Apr 21;7(8):1708-15.

PMID:
19787929
19.
20.

The Gas-Phase Electric Dipole Moments of the Symmetric Top Tertiary Butyl Molecules (t)BuX, X=F, Cl, Br, I, CN, and NC.

Kisiel Z, Bialkowska-Jaworska E, Desyatnyk O, Pietrewicz BA, Pszczólkowski L.

J Mol Spectrosc. 2001 Jul;208(1):113-120.

PMID:
11437560
21.

High-Resolution Infrared and Millimeter-Wave Study of D(3)SiF: The Ground and v(3)=1 States of the (29)Si and (30)Si Species, and the v(3)=v(6)=1 and v(3)=2 States of D(3) (28)SiF.

Sari-Zizi NB, Najib H, Demaison J, Margulès L, Kisiel Z, Tretyakov MY, MKadmi EB, Bürger H.

J Mol Spectrosc. 2001 Jul;208(1):101-109.

PMID:
11437558
22.

The angleICI Bending Satellites in the Millimeter-Wave Rotational Spectra of CH(2)I(2) and CD(2)I(2).

Kisiel Z, Bialkowska-Jaworska E, Pszczólkowski L.

J Mol Spectrosc. 2000 Jan;199(1):5-12.

PMID:
10712864
23.

High-Resolution FTIR and Millimeter-Wave Study of D(3)SiF: The Ground, v(3) = 1, and v(6) = 1 and 2 States.

Sari-Zizi NB, Najib H, Bürger H, Mkadmi EB, Kisiel Z, Tretyakov MY, Demaison J, Margulès L, Pracna P.

J Mol Spectrosc. 1999 Sep;197(1):85-99.

PMID:
10438645
24.

Investigation of the Rotational Spectrum of Pyrimidine from 3 to 337 GHz: Molecular Structure, Nuclear Quadrupole Coupling, and Vibrational Satellites.

Kisiel Z, Pszczólkowski L, López JC, Alonso JL, Maris A, Caminati W.

J Mol Spectrosc. 1999 Jun;195(2):332-339.

PMID:
10329278
26.

Rotational Spectrum of CD2I2

Kisiel Z, Pszczólkowski L, Favero LB, Caminati W.

J Mol Spectrosc. 1998 Jun;189(2):283-90.

PMID:
9647725
27.
28.

The Rotational Spectrum of CBrClF2 (Halon BCF): II. The Lowest Excited Vibrational States and Nuclear Quadrupole Coupling Tensors

Kisiel Z, Bialkowska-Jaworska E, Pszczolkowski L.

J Mol Spectrosc. 1997 Sep;185(1):71-8.

PMID:
9344796

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