Publications by authors named "Sergei N Yurchenko"

40Publications

Treating linear molecules in calculations of rotation-vibration spectra.

J Chem Phys 2020 Oct;153(15):154106

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

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October 2020

Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm.

Phys Chem Chem Phys 2020 Jun;22(22):12476-12481

Department of Physics and Astronomy, University College London, London, WC1E 6BT, UK.

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June 2020

Spectroscopy of YO from first principles.

Phys Chem Chem Phys 2019 Oct;21(41):22794-22810

Department of Physics, Ivanovo State University of Chemistry and Technology, Ivanovo 153000, Russia.

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October 2019

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

J Chem Phys 2019 May;150(19):194308

Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom.

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May 2019

Variationally Computed IR Line List for the Methyl Radical CH.

J Phys Chem A 2019 Jun 28;123(22):4755-4763. Epub 2019 May 28.

Fakultät für Mathematik und Naturwissenschaften, Physikalische und Theoretische Chemie , Bergische Universität Wuppertal , D-42097 Wuppertal , Germany.

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June 2019

A variationally computed room temperature line list for AsH.

Phys Chem Chem Phys 2019 Feb;21(6):3264-3277

Department of Physics & Astronomy, University College London, London WC1E 6BT, UK.

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February 2019

Climbing the Rotational Ladder to Chirality.

Phys Rev Lett 2018 Nov;121(19):193201

Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany.

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November 2018

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

J Chem Phys 2018 Jul;149(1):014101

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

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July 2018

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

Phys Chem Chem Phys 2019 Feb;21(7):3496-3505

Center for Free-Electron Laser Science (CFEL), Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany.

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February 2019

A hybrid line list for CH and hot methane continuum.

Astron Astrophys 2017 Sep 18;605. Epub 2017 Aug 18.

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

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September 2017

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

J Chem Theory Comput 2017 Sep 16;13(9):4368-4381. Epub 2017 Aug 16.

Institute of Applied Physics, Russian Academy of Sciences , Ulyanov Street 46, Nizhny Novgorod, Russia 603950.

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September 2017

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

J Chem Phys 2017 Jun;146(24):244108

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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June 2017

Simulating electric field interactions with polar molecules using spectroscopic databases.

Sci Rep 2017 03 24;7:45068. Epub 2017 Mar 24.

Center for Free-Electron Laser Science (CFEL), DESY, Notkestrasse 85, 22607 Hamburg, Germany.

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March 2017

Radiative cooling of HO and its deuterated isotopologues.

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

Physikalische und Theoretische Chemie, Fakultät für Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, 42097 Wuppertal, Germany.

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September 2016

A highly accurate ab initio potential energy surface for methane.

J Chem Phys 2016 Sep;145(10):104305

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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September 2016

Detecting Chirality in Molecules by Linearly Polarized Laser Fields.

Phys Rev Lett 2016 Jul 11;117(3):033001. Epub 2016 Jul 11.

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

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July 2016

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

J Chem Phys 2015 Dec;143(24):244317

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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December 2015

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

J Chem Phys 2015 Dec;143(24):244306

Fakultät Mathematik und Naturwissenschaften, Physikalische und Theoretische Chemie, Bergische Universität Wuppertal, D-42097 Wuppertal, Germany.

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December 2015

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

J Chem Phys 2015 Oct;143(16):164305

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

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October 2015

Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame.

J Chem Phys 2015 Jul;143(1):014105

Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.

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July 2015

Accurate ab initio vibrational energies of methyl chloride.

J Chem Phys 2015 Jun;142(24):244306

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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June 2015

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

J Chem Phys 2014 Oct;141(14):144312

Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom.

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October 2014

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

J Chem Phys 2014 Jun;140(24):244316

Fachbereich C-Physikalische und Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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June 2014

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

Proc Natl Acad Sci U S A 2014 Jul 16;111(26):9379-83. Epub 2014 Jun 16.

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom; and.

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July 2014

Variational calculation of highly excited rovibrational energy levels of H2O2.

J Phys Chem A 2013 Aug 9;117(32):7367-77. Epub 2013 May 9.

Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

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August 2013

An ab initio variationally computed room-temperature line list for (32)S(16)O3.

Phys Chem Chem Phys 2013 Jul 11;15(25):10118-25. Epub 2013 Apr 11.

Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK.

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July 2013

Global spectroscopy of the water monomer.

Philos Trans A Math Phys Eng Sci 2012 Jun;370(1968):2728-48

Institute of Applied Physics, Russian Academy of Sciences, Uljanov Street 46, Nizhny Novgorod, 603950, Russia.

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June 2012

High-level ab initio potential energy surfaces and vibrational energies of H2CS.

J Chem Phys 2011 Aug;135(7):074302

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

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August 2011

A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state.

J Chem Phys 2011 Jun;134(24):244307

Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.

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June 2011

Theoretical rotation-torsion spectra of HSOH.

Phys Chem Chem Phys 2010 Aug 5;12(29):8387-97. Epub 2010 Jun 5.

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

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August 2010

A variationally computed T = 300 K line list for NH3.

J Phys Chem A 2009 Oct;113(43):11845-55

Institut für Physikalische Chemie und Elektrochemie, Technische Universität Dresden, D-01062 Dresden, Germany.

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October 2009

The rotational spectrum of H(32)SOH and H(34)SOH above 1 THz.

J Chem Phys 2008 Dec;129(22):224312

I. Physikalisches Institut, Universitat zu Koln, Zulpicher Strasse 77, D-50937 Koln, Germany.

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December 2008

Theoretical rotation-torsion energies of HSOH.

J Chem Phys 2008 Oct;129(15):154314

FB C-Theoretische Chemie, Bergische Universitat, D-42097 Wuppertal, Germany.

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October 2008

Vibrational energies of PH3 calculated variationally at the complete basis set limit.

J Chem Phys 2008 Jul;129(4):044309

FB C-Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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July 2008

An ab initio study of the CH3I photodissociation. I. Potential energy surfaces.

J Chem Phys 2007 Jun;126(23):234102

Fachbereich C-Theoretische Chemie, Bergische Universität Wuppertal, Gaussstr. 20, D-42097 Wuppertal, Germany.

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June 2007

Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium.

J Chem Phys 2005 Oct;123(13):134308

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

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October 2005

Graphene nanostructures as tunable storage media for molecular hydrogen.

Proc Natl Acad Sci U S A 2005 Jul 14;102(30):10439-44. Epub 2005 Jul 14.

Steacie Institute for Molecular Sciences, National Research Council Canada, 100 Sussex Drive, Ottawa, ON, Canada K1A 0R6.

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July 2005

Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3.

Phys Chem Chem Phys 2005 Feb;7(4):573-82

Max-Planck-Institut für Kohlenforschung, Kaiser- Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

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February 2005