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januszc's library [90 articles]

Recent papers added to januszc's ordered by to_read.
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  • Static dipole polarizabilities ([small alpha]) and static second hyperpolarizabilities ([gamma]) of the rare gas atoms (He-Rn)
    Phys. Chem. Chem. Phys., Vol. 3, No. 21. (2001), pp. 4661-4666.
    by Pavel Soldan, Edmond P Lee, Timothy G Wright
    posted to no-tag by januszc on 2008-12-08 11:28:42 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 ****
  • 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 ****
  • Further evidence for formation of xenon dihydride from neutral hydrogen atoms: a comparison of ESR and IR spectroscopic results
    Chemical Physics Letters, Vol. 280, No. 5-6. (12 December 1997), pp. 507-512.
    by V Feldman
    posted to no-tag by januszc on 2009-01-07 08:31:11 as **
  • A Renaissance in Noble Gas Chemistry
    Angewandte Chemie International Edition, Vol. 40, No. 8. (2001), pp. 1419-1421.
    by Karl O Christe
    posted to no-tag by januszc on 2009-01-07 08:27:28 as **
  • Frozen core and effective core potentials in symmetry-adapted perturbation theory
    The Journal of Chemical Physics, Vol. 127, No. 16. (2007)
    by Konrad Patkowski, Krzysztof Szalewicz
    posted to no-tag by januszc on 2008-12-26 17:11:50 as **
  • Local MP2 periodic study of rare-gas crystals
    Chemical Physics Letters, Vol. 467, No. 4-6. (05 January 2009), pp. 294-298.
    by M Halo, S Casassa, L Maschio, C Pisani
    posted to no-tag by januszc on 2008-12-26 16:15:54 as **
  • Extreme dynamics and energetics of Coulomb explosion of Xe clusters
    Phys. Chem. Chem. Phys., Vol. 11, No. 1. (2009), pp. 111-124.
    by Andreas Heidenreich, Isidore Last, Joshua Jortner
    posted to no-tag by januszc on 2008-12-26 16:09:47 as **
  • All-electron and effective core potential studies on ground state ArH+, KrH+ and XeH+ ions
    Chemical Physics Letters, Vol. 208, No. 3-4. (11 June 1993), pp. 247-255.
    by Jan Lundell, Janne Nieminena, Henrik Kunttua
    posted to no-tag by januszc on 2008-12-11 14:56:59 as **
  • Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities
    The Journal of Chemical Physics, Vol. 108, No. 24. (1998), pp. 10013-10017.
    by David M Bishop, Josep M Luis, Bernard Kirtman
    posted to no-tag by januszc on 2008-12-11 14:17:59 as **
  • Microscopic Theory of Nonlinear Optics
    Non-Linear Optical Properties of Matter (2006), pp. 1-49.
    by Patrick Norman, Kenneth Ruud
    posted to no-tag by januszc on 2008-12-11 13:56:41 as **
  • Measurements and calculations of the hyperpolarizabilities of atoms and small molecules in the gas phase
    Chemical Reviews, Vol. 94, No. 1. (1 January 1994), pp. 3-29.
    by David P Shelton, Julia E Rice
    posted to no-tag by januszc on 2008-12-11 13:32:10 as **
  • Predicted NMR properties of noble gas hydride cations RgH+
    Chemical Physics Letters, Vol. 467, No. 1-3. (15 December 2008), pp. 18-22.
    by J Cukras, J Sadlej
    posted to no-tag by januszc on 2008-12-11 11:24:22 as **
  • Structure and dynamics of empty cages in xenon clathrate hydrate
    The Journal of Chemical Physics, Vol. 129, No. 22. (2008)
    by Tomoko I Fukazawa, Yohei Yamaguchi, Kazushige Nagashima, Katsuyuki Kawamura
    posted to no-tag by januszc on 2008-12-11 09:50:05 as **
  • Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas--Kroll, and Dirac--Hartree--Fock response theory
    The Journal of Chemical Physics, Vol. 116, No. 16. (2002), pp. 6914-6923.
    by Patrick Norman, Bernd Schimmelpfennig, Kenneth Ruud, Hans, Hans \ Gren
    posted to no-tag by januszc on 2008-12-08 11:52:28 as **
  • Theoretical determination of electric properties and Raman intensities of HCl and HF
    Journal of Molecular Structure: THEOCHEM, Vol. 528, No. 1-3. (25 August 2000), pp. 37-48.
    by M Mérawa
    posted to no-tag by januszc on 2008-12-08 11:42:37 as **
  • Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study
    Chemical Physics Letters, Vol. 370, No. 3-4. (14 March 2003), pp. 578-588.
    by M Pecul
    posted to no-tag by januszc on 2008-12-08 11:40:00 as **
  • 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 ** along with 1 person Lombardo_7
  • 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 **
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