2013

• Underwood,  D.S.,  Tennyson,   J., Yurchenko,   S..  An ab initio variationally computed room-temperature line list for 32s16o3. Phys Chem Chem Phys, in press 2013;doi:10.1039/c3cp50303h.
• Sousa-Silva,  C., Yurchenko,  S.N., Tennyson,  J.. A computed room temperature line list for phosphine. J Mol Spectrosc 2013;288:28–37.
  
• Marquardt,  R., Sagui,  K., Zheng,  J., Thiel,   W., Luckhaus,  D., Yurchenko,  S., et al. A global analytical potential energy surface for the electronic ground state of nh3  from high level ab initio calculations. J Phys Chem A 2013;.
• Yurchenko,   S.N.,  Assfour,   B.,  Lavrov,   E.V.,  Seifert,   G..   Combined ir absorption and modeling study of nanoporous zeolite imidazolate frameworks (zifs)  filled with hydrogen.   RSC  Adv 2012;2:9839–9845. doi:10.1039/c2ra20210g. 
  
• Yadin,   B.,  Veness,   T.,  Conti,   P.,  Hill,   C.,  Yurchenko,   S.N., Tennyson,   J.. ExoMol line lists - I. The rovibrational spectrum of BeH, MgH and CaH in the X-2 Sigma(+) state.  Mon Not R Astr Soc 2012;425:34–43.  doi:10.1111/j.1365-2966.2012.21367.x.
• Tinetti,    G.,  Beaulieu,   J.P., Henning,  T.,  Meyer,   M., Micela,   G.,  Ribas,   I.,  et al.  Echo.  Exp Astron 2012;34:311–353.  doi:10.1007/s10686-012-9303-4.
• Tennyson,   J., Yurchenko,   S.N..  ExoMol:  molecular line lists for exoplanet and other atmospheres.  Mon Not R Astr Soc 2012;425:21–33.  doi:10.1111/j.1365-2966.2012.21440.x.
• Polyansky,   O.L.,  Zobov,   N.F.,  Mizus,   I.I.,  Lodi,   L.,  Yurchenko,   S.N.,  Tennyson,   J., et al.   Global spectroscopy of the water monomer.   Philos Trans  R Soc A-Math Phys Eng Sci 2012;370:2728–2748. doi:10.1098/rsta.2011.0259.
  
• Martinez-Mesa,  A., Zhechkov, L., Yurchenko,  S.N., Heine,  T.,  Seifert,  G., Rubayo-Soneira,  J.. Hydrogen physisorption on carbon foams upon inclusion of many-body and quantum delocalization effects.  J Phys Chem C 2012;116:19543–19553.   doi:10.1021/jp305462w.
  
• Zobov,  N.F.,  Shirin,   S.V.,  Ovsyannikov,  R.I.,  Polyansky,   O.L.,  Yurchenko,   S.N., Barber,   R.J., et al. Analysis of high temperature ammonia spectra from 780 to 2100 cm(-1).  J Mol Spectrosc 2011;269:104–108. doi:10.1016/j.jms.2011.05.003.
•  Yurchenko,  S.N., Barber,   R.J., Tennyson,  J.. A variationally computed line list for hot nh3.  Mon Not R Astr Soc 2011;413:1828–1834.  doi:10.1111/j.1365-2966.2011.18261.x.
  
•  Yurchenko,    S.N.,  Barber,    R.J., Tennyson,    J., Thiel,    W.,  Jensen,    P..    Towards efficient refinement of molecular potential  energy surfaces:  Ammonia as  a  case study.   J Mol Spectrosc  2011;268:123–129. doi:10.1016/j.jms.2011.04.005.
•   Yachmenev,   A., Yurchenko,   S.N., Ribeyre,   T.,  Thiel,   W..  High-level ab initio potential energy surfaces and vibrational energies of h2cs. J Chem Phys 2011;135:074302.  doi:10.1063/1.3624570.
• ` Yachmenev,  A., Yurchenko,  S.N., Jensen,   P.,  Thiel,   W..  A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state.  J Chem Phys 2011;134:244307.  doi:10.1063/1.3599927.
  
• Tinetti,  G., Cho,  J.Y.K., Griffith,  C.A., Grasset,  O., Grenfell, L., Guillot,  T., et al. The science of echo. In: Sozzetti,   A., Lattanzi,   M., Boss,   A., editors. ASTROPHYSICS OF PLANETARY SYSTEMS: FORMA- TION, STRUCTURE, AND DYNAMICAL EVOLUTION;  vol. 276 of IAU  Symposium Proceedings Series.
  
• 2011,  p. 359–370.   doi:10.1017/S1743921311020448;  276th  Symposium of the International-Astronomical- Union on Astrophysics of Planetary  Systems:   Formation,  Structure,  and Dynamical Evolution,  Torino, ITALY,  OCT 10-15, 2010.
  
• Martinez-Mesa,   A.,  Yurchenko,   S.N.,  Patchkovskii,   S.,  Heine,   T.,  Seifert,    G..   Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams. J Chem Phys 2011;135:214701. doi:10.1063/1.3664621.
  
•  Lucas,   P.W.,  Tinney,    C.G.,  Burningham,   B.,  Leggett,    S.K.,  Pinfield,   D.J.,   Smart,    R.,  et  al.   The discovery of a very cool, very nearby brown dwarf in the galactic plane. Mon Not R Astr Soc 2010;408:L56– L60.  doi:10.1111/j.1745-3933.2010.00927.x.
  
• Bubukina,    I.I.,  Zobov,   N.F.,  Polyansky,    O.L.,  Shirin,    S.V.,  Yurchenko,    S.N..   Optimized semiem- pirical potential energy surface for h-2 o-16 up to 26000 cm(-1).    Opt Spectrosc 2011;110:160–166. doi:10.1134/S0030400X11020032.
  
• Beaulieu,    J.P., Tinetti,    G.,  Kipping,   D.M.,  Ribas,    I.,  Barber,    R.J., Cho,    J.Y.K., et  al.   Methane in the  atmosphere of the  transiting  hot  neptune gj436b?     Astrophys J 2011;731:16.    doi:10.1088/0004-637X/731/1/16.
• Assfour,      B.,    Leoni,       S.,   Yurchenko,       S.,   Seifert,       G..       Hydrogen  storage  in   zeolite  imida- zolate frameworks. a multiscale theoretical  investigation.    Int  J Hydrog Energy 2011;36:6005–6013. doi:10.1016/j.ijhydene.2011.02.044.
  
• Yurchenko,   S.N.,  Carvajal,    M.,  Yachmenev,    A.,  Thiel,    W.,  Jensen,    P..   A theoretical-spectroscopy, ab initio-based study of the  electronic ground state  of (sbh3)-sb-121.    J Quant Spectrosc Radiat  Transf 2010;111:2279–2290.  doi:10.1016/j.jqsrt.2010.03.008.
• Yachmenev,  A., Yurchenko,  S.N., Paidarova,  I., Jensen,   P., Thiel,  W., Sauer,  S.P.A..  Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia:  The  importance of the large amplitude inversion mode. J Chem Phys 2010;132:114305.  doi:10.1063/1.3359850.
  
• Yachmenev,  A., Yurchenko,  S.N., Jensen,   P.,  Baum,   O., Giesen,  T.F., Thiel,   W..  Theoretical rotation- torsion spectra of hsoh. Phys Chem Chem Phys 2010;12:8387–8397.  doi:10.1039/c002803g.
  
• Voronin,   B.A.,  Tennyson,   J., Tolchenov,   R.N.,  Lugovskoy,   A.A.,  Yurchenko,   S.N..   A high accuracy computed line list  for the  hdo molecule.   Mon Not R  Astr  Soc  2010;402:492–496.     doi:10.1111/j.1365-2966.2009.15904.x.
• Yurchenko,  S.N., Yachmenev,  A., Thiel,  W., Baum,  O., Giesen,  T.F., Melnikov, V.V., et al. An ab initio calculation of the vibrational energies and transition moments of hsoh.  J Mol Spectrosc 2009;257:57–65. doi:10.1016/j.jms.2009.06.010.
  
• Yurchenko,     S.N.,   Ovsyannikov,     R.I.,   Thiel,      W.,   Jensen,      P..      Rotation-vibration   energy  clus- ter  formation in  xh2d  and  xhd2  molecules (x  = bi,  p,  and  sb).    J Mol  Spectrosc  2009;256:119–127. doi:10.1016/j.jms.2009.03.001;  20th  International  Conference on High Resolution Molecular Spectroscopy, Prague, CZECH REPUBLIC, SEP  02-06, 2008.
  
• Yurchenko,   S.N., Barber,   R.J., Yachmenev,   A., Thiel,   W.,  Jensen,   P.,  Tennyson,   J.. A variationally computed t=300 k line list for nh3. J Phys Chem A 2009;113:11845–11855.   doi:10.1021/jp9029425.
  
• Ovsyannikov,     R.I.,    Jensen,      P.,   Tretyakov,      M.Y.,   Yurchenko,      S.N..      On  the  use  of  the  fi- nite  difference method in a  calculation  of vibration-rotation  energies.   Opt  Spectrosc  2009;107:221–227. doi:10.1134/S0030400X09080104.
  
• Baum, O.,  Koerber, M.,  Ricken, O.,  Winnewisser, G.,  Yurchenko, S.N.,  Schlemmer, S.,  et  al. The  rotational  spectrum of  (hsoh)-s-32  and  (hsoh)-s-34  above 1  thz. J Chem  Phys  2008;129:224312. doi:10.1063/1.3034741.
•  Seifert Sr.,   G.,  Mesa,   A.M.,  Yurchenko,   S.,  Zhechkov Jr.,    L.,  Heine,   T.,  Patchkovski,   S..   Phys 224- hydrogen storage in carbon nanostructures. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2009;237.
  
•  Yurchenko,  S.N., Voronin,  B.A.,  Tolchenov,  R.N., Doss,  N., Naumenko, O.V., Thiel,  W., et al. Potential energy surface of hdo up to 25 000 cm(-1).  J Chem Phys 2008;128:044312.  doi:10.1063/1.2806165.
•  Yurchenko,  S.N., Thiel,   W., Carvajal,   M., Jensen,   P..  Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of (nh3+)- n-14. Chem Phys 2008;346:146–159.  doi:10.1016/j.chemphys.2008.01-052.
  
•  Ovsyannikov,  R.I.,  Thiel,   W., Yurchenko,   S.N., Carvajal,   M., Jensen,   P..  Ph(3)  revisited:  Theoretical transition moments for the vibrational transitions below 7000 cm(-1).   J Mol Spectrosc 2008;252:121–128. doi:10.1016/j.jms.2008.07.005.
  
•  Ovsyannikov,  R.I.,  Thiel,   W., Yurchenko,  S.N., Carvajal,   M., Jensen,   P..  Vibrational energies of ph(3) calculated variationally at the complete basis set limit. J Chem Phys 2008;129:044309.  doi:10.1063/1.2956488.  Ovsyannikov,  R.I.,  Melnikov,  V.V.,  Thiel,   W., Jensen,   P.,  Baum,   O., Giesen,   T.F., et al.  Theoretical rotation-torsion energies of hsoh. J Chem Phys 2008;129:154314.  doi:10.1063/1.2992050.
•  Yurchenko,   S.N., Thiel,   W.,  Jensen,   P..   Theoretical  rovibrational energies (trove):  A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules. J Mol Spectrosc 2007;245:126–140.  doi:10.1016/j.jms.2007.07.009.
•  Bunker,   P.R.,  Kraemer,   W.P.,  Yurchenko,   S.N.,  Thiel,   W.,  Neese,  C.F.,  Gottfried,   J.L., et al.  New potential energy surfaces for the (x)over-tilde and (a)over-tilde states of ch2+. Mol Phys 2007;105:1369–1376. doi:10.1080/00268970701344534.
  
•  Yurchenko,   S.N.,  Zheng,   J., Thiel,    W.,  Carvajal,    M.,  Lin,   H., Jensen,    P..   Theoretical  quantitative spectroscopycomputer simulation of molecular spectra. In:  Perrin,  A., SariZizi,  N., Demaison,  J., editors. Remote Sensing of the Atmosphere for Envrionmental Security. Nato Science for Peace and Security Series C- Environmental Security.  ISBN 1-4020-5088-7; 2006, p. 171–183.  doi:10.1007/978-1-4020-5090-9 11; NATO  Advanced Research Workshop on Remote Sensing of the Atmosphere for Environmental Security,  Rabat, MOROCCO,  NOV 16-19, 2005.
•  Yurchenko,   S.N., Thiel,   W.,  Jensen,   P..   Rotational  energy cluster formation in xy3 molecules: Excited vibrational states of bih3 and sbh3. J Mol Spectrosc 2006;240:174–187.  doi:10.1016/j.jms.2006.10.002.
•  Yurchenko,     S.N.,   Thiel,      W.,   Jensen,      P.,   Bunker,      P.R..      Rotation-vibration   energy  level  clus- tering in the (x)over-tilde(2)b(1)  ground electronic state  of ph2.    J Mol Spectrosc 2006;239:160–173. doi:10.1016/j.jms.2006.07.002.
  
•  Yurchenko,     S.N.,  Carvajal,     M.,  Thiel,     W.,   Jensen,     P..     Ab  initio  dipole moment  and  theoret- ical rovibrational intensities in the electronic ground state  of ph3.    J Mol Spectrosc 2006;239:71–87. doi:10.1016/j.jms.2006.06.001.
  
•  Bunker,    P.R.,   Guerout,   R.,  Jakubek,    Z.J.,  Jensen,    P.,  Yurchenko,   S.N..   The  rovibronic energies of the sinsi radical in its (x)over-tilde(2)pi(g)  electronic state.  J Molec Struct  (THEOCHEM)  2006;795:9–13. doi:10.1016/j.molstruc.2006.02.014.
  
•  Yurchenko,    S.N.,  Zheng,    J.G.,  Lin,    H.,  Jensen,     P.,  Thiel,     W..    Potential-energy  surface for the electronic ground state  of nh3 up to  20,000  cm(-1)  above equilibrium.   J Chem Phys  2005;123:134308. doi:10.1063/1.2047572.
  
•  Yurchenko,   S.N.,  Thiel,    W.,  Patchkovskii,    S.,  Jensen,    P..   Theoretical  evidence for the formation of rotational energy level clusters in the vibrational ground state of ph3. Phys Chem Chem Phys 2005;7:573–582.  doi:10.1039/b418073a.
•  Yurchenko,  S.N., Thiel,   W., Carvajal,   M., Lin,   H., Jensen,   P..  Rotation-vibration  motion of pyramidal xy3 molecules described in the eckart frame:  The  calculation of intensities with application to nh3.  Adv Quant Chem 2005;48:209–238.  doi:10.1016/S0065-3276(05)48014-4.
  
•  Yurchenko,   S.N.,  Patchkovskii,   S.,  Litvinyuk,   I.V.,  Corkum,   P.B.,  Yudin,   G.L..   Laser-induced inter- ference, focusing, and diffraction of rescattering molecular photoelectrons.  Phys Rev Lett  2004;93:223003. doi:10.1103/PhysRevLett.93.223003.
  
•  Yurchenko,   S.N.,  Carvajal,    M.,  Lin,    H.,  Zheng,   J.J., Thiel,    W.,  Jensen,    P..    Dipole moment and rovibrational intensities in the electronic ground state of nh3: Bridging the gap between ab initio theory and spectroscopic experiment. J Chem Phys 2005;122:104317.  doi:10.1063/1.1862620.
  
•  Yurchenko,    S.N.,  Carvajalz,    M.,  Jensen,    P.,  Lin,    H.,  Zheng,   J.J., Thiel,    W..    Rotation-vibration motion of pyramidal xy3 molecules described in the eckart frame: Theory and application to nh3. Mol Phys 2005;103:359–378.  doi:10.1080/002689705412331517255.
•  Yurchenko,  S.N., Bunker,  P.R.,  Jensen,   P..  Coulomb explosion imaging: the ch3+  and h3o+  molecules. J Molec Struct  (THEOCHEM)  2005;742:43–48.  doi:10.1016/j.molstruc.2004.11.092.
  
•  Yurchenko,    S.N.,  Breidung,    J., Thiel,     W..     Vibrational  spectrum of  bih3:   Six-dimensional varia- tional calculations on high-level ab initio potential energy surfaces.   Theor  Chem Acc 2005;114:333–340. doi:10.1007/s00214-005-0687-3.
  
•  Patchkovskii,   S., Tse,   J., Yurchenko,   S.N., Zhechkov,  L., Heine,  T.,  Seifert,   G..  Graphene nanostruc- tures as tunable storage media for molecular hydrogen. Proc Natl Acad Sci U S A 2005;102:10439–10444. doi:10.1073/pnas.0501030102.
  
•   Yurchenko,  S.N., Bunker,   P.R.,  Kraemer,   W.P.,  Jensen,   P..  The spectrum of singlet sih2.  Can J Chem 2004;82:694–708.  doi:10.1139/V04-030.
• Patchkovskii,  S., Yurchenko,  S.N.. Quantum and classical equilibrium properties for exactly solvable models of weakly interacting systems. Phys Chem Chem Phys 2004;6:4152–4155.  doi:10.1039/b406213b.
•   Bunker,   P.R.,  Ostojic,   B.,  Yurchenko,  S..  A theoretical study of the millimeterwave spectrum of ch5+. J Molec Struct  (THEOCHEM)  2004;695:253–261.  doi:10.1016/j.molstruc.2003.12.020.
  
•   Yurchenko,   S.N.,  Carvajal,    M.,  Jensen,    P.,  Herregodts,  F.,  Huet,   T.R..  Potential  parameters of ph3 obtained by simultaneous fitting of ab initio data and experimental vibrational band origins.  Chem Phys 2003;290:59–67.  doi:10.1016/S0301-0104(03)00098-3.
•   Lin,  H., Thiel,  W., Yurchenko,  S.N., Carvajal,   M., Jensen,   P..  Vibrational energies for nh3 based on high level ab initio potential energy surfaces. J Chem Phys 2002;117:11265–11276.   doi:10.1063/1.1521762.
  
• Yurchenko,  S.N., Jensen,   P.,  Li,   Y.,  Buenker,   R.J., Bunker,   P.R..   The near ultraviolet band system of singlet methylene. J Mol Spectrosc 2001;208:136–143.  doi:10.1006/jmsp.2001.8371.
• Yurchenko, S.N.. Recurrence algorithm for calculation of the rotational and centrifugal constants of diatomic- molecules. Opt Spektrosk 1995;78:907–910.
  
•  Lin,     H.,  Ulenikov,    O.N.,  Yurchinko,    S.,  Wang,     X.G.,   Zhu,    Q.S..    High-resolution spectroscopic study of the (310)  local mode combination band system of ash3.    J Mol Spectrosc 1998;187:89–96. doi:10.1006/jmsp.1997.7463.
  
• Han,  J.X., Ulenikov,  O.N., Yurchinko,  S., Hao,  L.Y.,  Wang,   X.G.,  Zhu,  Q.S..  High resolution photoa- coustic spectrum of ash3 (600a(1)/e) bands. Spectra Chimica Acta A 1997;53:1705–1712.  doi:10.1016/S1386-1425(97)00067-X.
• Ulenikov,   O.N.,  Yurchenko,   S.N.,  Tolchenov,   R.N..   On the study of xy2(m(y)¡¡m(x)) plane molecules. Spectra Chimica Acta A 1997;53:329–334.  doi:10.1016/S1386-1425(96)01791-X.