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januszc's library [75 articles]

Recent papers added to januszc's library.
  • FORMATION OF NOVEL RARE-GAS MOLECULES IN LOW-TEMPERATURE MATRICES
    Annual Review of Physical Chemistry, Vol. 55, No. 1. (2004), pp. 55-78.
    by RB Gerber
    posted to no-tag by januszc on 2008-11-12 15:55:02 as **
  • Theoretical study of decomposition pathways for HArF and HKrF
    Chemical Physics Letters, Vol. 364, No. 5-6. (16 October 2002), pp. 628-633.
    by Galina M Chaban, Jan Lundell, Benny R Gerber
    posted to no-tag by januszc on 2008-11-12 15:52:40 as **
  • Insertion of Noble Gas Atoms into Cyanoacetylene: An ab Initio and Matrix Isolation Study.
    J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory, Vol. 110, No. 42. (26 October 2006), pp. 11876-11885.
    by L Khriachtchev, A Lignell, H Tanskanen, J Lundell, H Kiljunen, M Räsänen
    posted to no-tag by januszc on 2008-11-12 15:50:38 as ** along with 1 person Terkko
  • Blue shifting and red shifting hydrogen bonds: A study of the HArFN2 and HArFP2 complexes
    Phys. Chem. Chem. Phys., Vol. 5, No. 5. (2003), pp. 808-811.
    by Sean A Mcdowell
    posted to tbc by januszc on 2008-11-12 15:45:25 as **
  • Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF[centered ellipsis]N[sub 2], HKrF[centered ellipsis]N[sub 2], and HKrCl[centered ellipsis]N[sub 2] complexes
    The Journal of Chemical Physics, Vol. 118, No. 24. (2003), pp. 11120-11128.
    by Antti Lignell, Leonid Khriachtchev, Mika Pettersson, Markku Räsänen
    posted to no-tag by januszc on 2008-11-12 15:41:12 as **
  • A computational study of the dihydrogen bonded complexes HBeH[centered ellipsis]HArF and HBeH[centered ellipsis]HKrF
    The Journal of Chemical Physics, Vol. 121, No. 12. (2004), pp. 5728-5732.
    by Sean AC Mcdowell
    posted to tbc by januszc on 2008-11-12 15:39:19 as **
  • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    The Journal of Chemical Physics, Vol. 90, No. 2. (1989), pp. 1007-1023.
    by Thom H Dunning
    posted to tbc by januszc on 2008-11-12 15:37:33 as ** along with 1 person and 1 group mkowa Femtochemistry_LMU
  • Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
    The Journal of Chemical Physics, Vol. 96, No. 9. (1992), pp. 6796-6806.
    by Rick A Kendall, Thom H Dunning, Robert J Harrison
    posted to tbc by januszc on 2008-11-12 15:34:47 as ** along with 1 person and 1 group mkowa Femtochemistry_LMU
  • Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
    The Journal of Chemical Physics, Vol. 72, No. 1. (1980), pp. 650-654.
    by R Krishnan, JS Binkley, R Seeger, JA Pople
    posted to no-tag by januszc on 2008-11-12 15:33:53 as **
  • Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He … He interaction
    International Journal of Quantum Chemistry, Vol. 32, No. 2. (1987), pp. 149-164.
    by Małgorzata Jeziorska, Bogumił Jeziorski, Jiri Cizek
    posted to tbc by januszc on 2008-11-12 15:31:44 as **
  • Blue-Shifted and Red-Shifted Hydrogen Bonds in Hypervalent Rare-Gas FRg-H···Y Sandwiches
    J. Phys. Chem. A, Vol. 108, No. 21. (27 May 2004), pp. 4720-4730.
    by IV Alabugin, M Manoharan, FA Weinhold
    posted to no-tag by januszc on 2008-11-12 15:17:17 as **
  • Red-, Blue-, or No-Shift in Hydrogen Bonds: A Unified Explanation
    J. Am. Chem. Soc., Vol. 129, No. 15. (18 April 2007), pp. 4620-4632.
    by J Joseph, ED Jemmis
    posted to no-tag by januszc on 2008-11-12 15:14:31 as **
  • Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study
    The Journal of Chemical Physics, Vol. 121, No. 7. (2004), pp. 3051-3057.
    by Magdalena Pecul, Trond Saue, Kenneth Ruud, Antonio Rizzo
    posted to no-tag by januszc on 2008-11-12 15:03:40 as **
  • Theoretical study of the ArH+ photodissociation
    Phys. Chem. Chem. Phys., Vol. 9, No. 37. (2007), pp. 5088-5095.
    by Aleksey B Alekseyev, Heinz-Peter Liebermann, Robert J Buenker
    posted to no-tag by januszc on 2008-11-12 15:02:08 as **
  • Ab initio study of the ground-state potential of XH− anions (X=He,Ne,Ar)
    Chemical Physics, Vol. 263, No. 1. (1 January 2001), pp. 33-40.
    by V Vallet, GL Bendazzoli, S Evangelisti
    posted to no-tag by januszc on 2008-11-12 15:00:25 as **
  • Dipole moments and orientation polarizabilities of diatomic molecular ions for precision atomic mass measurement
    Physical Review A (Atomic, Molecular, and Optical Physics), Vol. 75, No. 1. (2007)
    by Michelle Cheng, John M Brown, Pavel Rosmus, Roberto Linguerri, Najia Komiha, Edmund G Myers
    posted to no-tag by januszc on 2008-11-12 14:50:56 as **
  • Molecular constants for the 1Σ+ ground state of the ArH+ ion
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 51, No. 4. (1 December 1979), pp. 359-362.
    by Pavel Rosmus
    posted to no-tag by januszc on 2008-11-12 14:49:22 as **
  • Molecular dynamics averaging of Xe chemical shifts in liquids
    The Journal of Chemical Physics, Vol. 121, No. 19. (2004), pp. 9581-9592.
    by Cynthia J Jameson, Devin N Sears, Sohail Murad
    posted to no-tag by januszc on 2008-11-12 14:46:40 as **
  • Biological magnetic resonance imaging using laser-polarized 129Xe
    Nature, Vol. 370, No. 6486. (21 July 1994), pp. 199-201.
    by MS Albert, GD Cates, B Driehuys, W Happer, B Saam, CS Springer, A Wishnia
    posted to no-tag by januszc on 2008-11-12 14:44:51 as **
  • Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants
    Chemical Reviews, Vol. 99, No. 1. (1999), pp. 293-352.
    by Trygve Helgaker, Michał Jaszuński, Kenneth Ruud
    posted to file-import-08-11-12 by januszc on 2008-11-12 14:43:04 as **
  • Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer
    The Journal of Chemical Physics, Vol. 127, No. 16. (2007)
    by Matti Hanni, Perttu Lantto, Miroslav Ilias, Hans, Juha Vaara
    posted to tbc by januszc on 2008-11-12 14:38:51 as **
  • [sup 129]Xe chemical shift by the perturbational relativistic method: Xenon fluorides
    The Journal of Chemical Physics, Vol. 127, No. 8. (2007)
    by Perttu Lantto, Juha Vaara
    posted to no-tag by januszc on 2008-11-12 14:37:17 as **
  • Investigation of Magnetic Shielding in Xenon Difluoride Using Solid-State NMR Spectroscopy and Relativistic Density Functional Theory
    J. Phys. Chem. A, Vol. 108, No. 21. (27 May 2004), pp. 4751-4758.
    by MAM Forgeron, RE Wasylishen, GH Penner
    posted to no-tag by januszc on 2008-11-12 14:35:03 as **
  • Investigation of Magnetic Shielding in Xenon Difluoride Using Solid-State NMR Spectroscopy and Relativistic Density Functional Theory
    J. Phys. Chem. A, Vol. 108, No. 21. (27 May 2004), pp. 4751-4758.
    by MAM Forgeron, RE Wasylishen, GH Penner
    posted to no-tag by januszc on 2008-11-12 14:34:31 as **
  • The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities
    Chemical Physics Letters, Vol. 274, No. 1-3. (01 August 1997), pp. 181-188.
    by Lucas Visscher, Trond Saue, Jens Oddershede
    posted to no-tag by januszc on 2008-11-12 14:23:13 as **
  • Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides
    Journal of Computational Chemistry, Vol. 20, No. 12. (1999), pp. 1262-1273.
    by Lucas Visscher, Thomas Enevoldsen, Trond Saue, Hans J Jensen, Jens Oddershede
    posted to tbc by januszc on 2008-11-12 14:16:01 as **
  • Near Hartree--Fock quality GTO basis sets for the second-row atoms
    The Journal of Chemical Physics, Vol. 87, No. 11. (1987), pp. 6643-6647.
    by Harry Partridge
    posted to no-tag by januszc on 2008-11-12 14:14:06 as **
  • Near Hartree--Fock quality GTO basis sets for the first- and third-row atoms
    The Journal of Chemical Physics, Vol. 90, No. 2. (1989), pp. 1043-1047.
    by Harry Partridge
    posted to no-tag by januszc on 2008-11-12 14:13:20 as **
  • Calculation of electromagnetic properties of the noble gases
    Chemical Physics Letters, Vol. 211, No. 2-3. (13 August 1993), pp. 255-258.
    by David M Bishop, Sławomir M Cybulski
    posted to tbc by januszc on 2008-11-12 14:09:52 as **
  • Relativistic calculations of the rotational [bold g] factor of the hydrogen halides and noble gas hydride cations
    The Journal of Chemical Physics, Vol. 114, No. 1. (2001), pp. 84-88.
    by Thomas Enevoldsen, Torben Rasmussen, Stephan PA Sauer
    posted to no-tag by januszc on 2008-11-12 14:07:17 as **
  • Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 100, No. 5. (18 December 1998), pp. 275-284.
    by Thomas Enevoldsen, Jens Oddershede, Stephan P Sauer
    posted to no-tag by januszc on 2008-11-12 14:06:20 as **
  • Electric and magnetic susceptibilities and shielding factors for closed-shell atoms and ions of high nuclear charge
    Physical Review A, Vol. 26, No. 1. (1 July 1982), 19.
    by Dietmar Kolb, WR Johnson, Philip Shorer
    posted to no-tag by januszc on 2008-11-12 14:04:05 as **
  • DFT Study of the NMR Properties of Xenon in Covalent Compounds and van der Waals Complexes - Implications for the Use of <SUP><FONT SIZE='-1'>129</FONT></SUP>Xe as a Molecular Probe
    Chemistry - A European Journal, Vol. 9, No. 7. (2003), pp. 1486-1495.
    by Alessandro Bagno, Giacomo Saielli
    posted to no-tag by januszc on 2008-11-12 14:02:54 as **
  • Calculation of NMR parameters in van der Waals complexes involving organic systems and xenon
    Journal of Physical Organic Chemistry, Vol. 17, No. 11. (2004), pp. 945-950.
    by Alessandro Bagno, Giacomo Saielli
    posted to no-tag by januszc on 2008-11-12 14:00:52 as **
  • Relativistic heavy-atom effects on heavy-atom nuclear shieldings
    The Journal of Chemical Physics, Vol. 125, No. 18. (2006)
    by Perttu Lantto, Rodolfo H Romero, Sergio S Gómez, Gustavo A Aucar, Juha Vaara
    posted to no-tag by januszc on 2008-11-12 13:58:00 as **
  • Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: Chemical shifts and nuclear quadrupole couplings in HXeCCH
    The Journal of Chemical Physics, Vol. 127, No. 23. (2007)
    by Michal Straka, Perttu Lantto, Markku Räsänen, Juha Vaara
    posted to no-tag by januszc on 2008-11-12 13:57:12 as **
  • Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6
    Chemical Physics Letters, Vol. 427, No. 4-6. (31 August 2006), pp. 281-288.
    by A Antusek, M Pecul, J Sadlej
    posted to no-tag by januszc on 2008-11-12 13:55:55 as **
  • On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties
    The Journal of Chemical Physics, Vol. 110, No. 13. (1999), pp. 6208-6218.
    by GA Aucar, T Saue, L Visscher, Aa
    posted to no-tag by januszc on 2008-11-12 11:48:04 as **
  • Fully relativistic calculation of nuclear magnetic shieldings and indirect nuclear spin-spin couplings in group-15 and -16 hydrides
    The Journal of Chemical Physics, Vol. 117, No. 17. (2002), pp. 7942-7946.
    by Sergio S Gomez, Rodolfo H Romero, Gustavo A Aucar
    posted to no-tag by januszc on 2008-11-12 11:44:55 as **
  • Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory
    The Journal of Chemical Physics, Vol. 123, No. 21. (2005)
    by Sergio S Gomez, Alejandro Maldonado, Gustavo A Aucar
    posted to no-tag by januszc on 2008-11-12 11:42:50 as **
  • Relativistic four-component calculations of indirect nuclear spin--spin couplings in MH[sub 4] (M = C, Si, Ge, Sn, Pb) and Pb(CH[sub 3])[sub 3]H
    The Journal of Chemical Physics, Vol. 112, No. 8. (2000), pp. 3493-3498.
    by Thomas Enevoldsen, Lucas Visscher, Trond Saue, Hans, Jens Oddershede
    posted to no-tag by januszc on 2008-11-12 11:40:05 as **
  • An analysis of the correlation energy contribution to the interaction energy of inert gas dimers
    The Journal of Chemical Physics, Vol. 129, No. 16. (2008)
    by Ian Snook, Manolo C Per, Salvy P Russo
    posted to no-tag by januszc on 2008-11-12 09:42:58 as ****
  • Theoretical studies of potential energy surface and rotational spectra of Xe--H[sub 2]O van der Waals complex
    The Journal of Chemical Physics, Vol. 129, No. 17. (2008)
    by Lin Wang, Minghui Yang
    posted to pes noble gas complex by januszc on 2008-11-05 11:39:16 as ****
  • Materials for hydrogen storage
    Materials Today, Vol. 6, No. 9. (September 2003), pp. 24-33.
    by Andreas Züttel
    posted to no-tag by januszc on 2008-10-14 10:42:10 as ** along with 1 person davidpearmain
  • Relativistic heavy-atom effects on heavy-atom nuclear shieldings
    The Journal of Chemical Physics, Vol. 125, No. 18. (2006)
    by Perttu Lantto, Rodolfo H Romero, Sergio S Gómez, Gustavo A Aucar, Juha Vaara
    posted to no-tag by januszc on 2008-10-13 14:00:07 as **
  • Noble-Gas Hydrides: New Chemistry at Low Temperatures
    Acc. Chem. Res. (23 August 2008)
    by Leonid Khriachtchev, Markku R&#xe4;s&#xe4;nen, Benny R Gerber
    posted to no-tag by januszc on 2008-10-13 13:41:50 as **
  • On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds
    The Journal of Chemical Physics, Vol. 129, No. 14. (2008)
    by Tadeusz Pluta, Aggelos Avramopoulos, Manthos G Papadopoulos, Jerzy Leszczynski
    posted to no-tag by januszc on 2008-10-11 20:22:42 as ****
  • Structure and energetics of weakly bound water–sulfur dioxide complexes
    Journal of Molecular Structure: THEOCHEM, Vol. 819, No. 1-3. (01 October 2007), pp. 41-51.
    by J Cukras, J Sadlej
    posted to so2 by januszc on 2008-10-10 13:28:31 as **
  • Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes
    Chemical Physics Letters, Vol. 459, No. 1-6. (27 June 2008), pp. 44-48.
    by J Cukras, J Sadlej
    posted to sapt by januszc on 2008-10-10 13:25:47 as **
  • Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride Molecules
    The Journal of Chemical Physics, Vol. 28, No. 4. (1958), pp. 601-607.
    by WG Schneider, HJ Bernstein, JA Pople
    posted to no-tag by januszc on 2008-10-10 12:30:59 as **
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