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Items: 1 to 20 of 36

1.

Theoretical rotation-vibration spectroscopy of cis- and trans-diphosphene (P2H2) and the deuterated species P2HD.

Owens A, Yurchenko SN.

J Chem Phys. 2019 May 21;150(19):194308. doi: 10.1063/1.5092767.

PMID:
31117776
2.

Variationally Computed IR Line List for the Methyl Radical CH3.

Adam AY, Yachmenev A, Yurchenko SN, Jensen P.

J Phys Chem A. 2019 Jun 6;123(22):4755-4763. doi: 10.1021/acs.jpca.9b02919. Epub 2019 May 28.

PMID:
31050423
3.

A variationally computed room temperature line list for AsH3.

Coles PA, Yurchenko SN, Kovacich RP, Hobby J, Tennyson J.

Phys Chem Chem Phys. 2019 Feb 6;21(6):3264-3277. doi: 10.1039/c8cp07110a.

PMID:
30681682
4.

Climbing the Rotational Ladder to Chirality.

Owens A, Yachmenev A, Yurchenko SN, Küpper J.

Phys Rev Lett. 2018 Nov 9;121(19):193201. doi: 10.1103/PhysRevLett.121.193201.

PMID:
30468590
5.

Treating linear molecule HCCH in calculations of rotation-vibration spectra.

Chubb KL, Yachmenev A, Tennyson J, Yurchenko SN.

J Chem Phys. 2018 Jul 7;149(1):014101. doi: 10.1063/1.5031844.

PMID:
29981541
6.

The rotation-vibration spectrum of methyl fluoride from first principles.

Owens A, Yachmenev A, Küpper J, Yurchenko SN, Thiel W.

Phys Chem Chem Phys. 2019 Feb 13;21(7):3496-3505. doi: 10.1039/c8cp01721b.

PMID:
29790517
7.

Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach.

Yurchenko SN, Yachmenev A, Ovsyannikov RI.

J Chem Theory Comput. 2017 Sep 12;13(9):4368-4381. doi: 10.1021/acs.jctc.7b00506. Epub 2017 Aug 16.

PMID:
28763206
8.

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.

Dral PO, Owens A, Yurchenko SN, Thiel W.

J Chem Phys. 2017 Jun 28;146(24):244108. doi: 10.1063/1.4989536.

PMID:
28668062
9.

Simulating electric field interactions with polar molecules using spectroscopic databases.

Owens A, Zak EJ, Chubb KL, Yurchenko SN, Tennyson J, Yachmenev A.

Sci Rep. 2017 Mar 24;7:45068. doi: 10.1038/srep45068.

10.

Radiative cooling of H3O+ and its deuterated isotopologues.

Melnikov VV, Yurchenko SN, Tennyson J, Jensen P.

Phys Chem Chem Phys. 2016 Sep 21;18(37):26268-26274.

11.

A highly accurate ab initio potential energy surface for methane.

Owens A, Yurchenko SN, Yachmenev A, Tennyson J, Thiel W.

J Chem Phys. 2016 Sep 14;145(10):104305. doi: 10.1063/1.4962261.

PMID:
27634258
12.

Detecting Chirality in Molecules by Linearly Polarized Laser Fields.

Yachmenev A, Yurchenko SN.

Phys Rev Lett. 2016 Jul 15;117(3):033001. doi: 10.1103/PhysRevLett.117.033001. Epub 2016 Jul 11.

PMID:
27472111
13.

A global potential energy surface and dipole moment surface for silane.

Owens A, Yurchenko SN, Yachmenev A, Thiel W.

J Chem Phys. 2015 Dec 28;143(24):244317. doi: 10.1063/1.4938563.

PMID:
26723681
14.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.

Adam AY, Yachmenev A, Yurchenko SN, Jensen P.

J Chem Phys. 2015 Dec 28;143(24):244306. doi: 10.1063/1.4938253.

PMID:
26723670
15.

Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study.

Melnikov VV, Yurchenko SN.

J Chem Phys. 2015 Oct 28;143(16):164305. doi: 10.1063/1.4934368.

PMID:
26520511
17.

Accurate ab initio vibrational energies of methyl chloride.

Owens A, Yurchenko SN, Yachmenev A, Tennyson J, Thiel W.

J Chem Phys. 2015 Jun 28;142(24):244306. doi: 10.1063/1.4922890.

PMID:
26133427
18.

Study of the electronic and rovibronic structure of the X ²Σ⁺, A ²Π, and B ²Σ⁺ states of AlO.

Patrascu AT, Hill C, Tennyson J, Yurchenko SN.

J Chem Phys. 2014 Oct 14;141(14):144312. doi: 10.1063/1.4897484.

PMID:
25318727
19.

Rotational spectrum of SO3 and theoretical evidence for the formation of sixfold rotational energy-level clusters in its vibrational ground state.

Underwood DS, Yurchenko SN, Tennyson J, Jensen P.

J Chem Phys. 2014 Jun 28;140(24):244316. doi: 10.1063/1.4882865.

PMID:
24985647
20.

Spectrum of hot methane in astronomical objects using a comprehensive computed line list.

Yurchenko SN, Tennyson J, Bailey J, Hollis MD, Tinetti G.

Proc Natl Acad Sci U S A. 2014 Jul 1;111(26):9379-83. doi: 10.1073/pnas.1324219111. Epub 2014 Jun 16.

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