Search for author: B. Schimmelpfennig

Found: 22 entries.

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1.

CASSCF calculations of triplet-state properties. Applications to benzene derivatives O. Rubio-Pons, O. Loboda, B. Minaev, B. Schimmelpfennig, O. Vahtras and H. Ågren Mol. Phys. 101, Iss. 13, pag. 2103-2114 (2003)

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2.

Relativistic effects on linear and nonlinear polarizabilities of the furan homologues B. Jansik, B. Schimmelpfennig, P. Norman, P.Macak, H. Ågren and K. Ohta Mol. Struct. (Theochem) 346, 237 (2003).

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3.

Relativistic study of VUV radiation properties from KrXe gas mixtures B. Jansik, B. Schimmelpfennig and H. Ågren Phys. Rev. A, 67, 042501 (2003)

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4.

Theoretical 13C and 15N NMR spectra for the azafullerene C48N12 B. Schimmelpfennig, H. Ågren and S.Csillag Synthetic Metals, 132, 265-268(2003) Attached: sm.pdf

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5.

Ab Initio Calculatons of Zero-Field Splitting Parameters in Linear Polyacenes O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig and K. Ruud D. Jonsson H. Ågren Chem. Phys. 286, 127 (2002)

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6.

A coupled cluster study of lanthanum trihalide structures B. Jansik, A.M.J. Sanchez de Meras and B. Schimmelpfennigand H. Ågren J. Roy. Soc. Chem., Dalton Transactions, 24, 4603 (2002).

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7.

Calculation of Electronic g-Tensors for Transition Metal Complexes using hybrid Density Functionals and atomic mean-field spin-orbit operators. M. Kaupp, R. Reviakine, O.L. Malkina, A. Aburznikov, B. Schimmelpfennig and V.G. Malkin J. Comp. Chem. 23(8), 794-803 (2002)

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8.

Density functional theory calculations of EPR parameters of a nitroxide spin label in Tissue Factor and Factor VIIa protein complex M. Engström, J. Vaara, B. Schimmelpfennig and H. Ågren J. Phys. Chem. B 106, 12354 (2002) DOI: 10.1021/jp022070t

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9.

Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian O. Vahtras, M Engström and B. Schimmelpfennig Chem. Phys. Lett. 351, 424 (2002)

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10.

Relativistic effects on linear and nonlinear polarizabilities studied by Effective-Core Potential, Douglas--Kroll, and Dirac--Hartree--Fock response theory P. Norman, B. Schimmelpfennig, Kenneth Ruud, H. Jørgen Aa. Jensen and H. Ågren J. Chem. Phys. 116, 6914 (2002).

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11.

Relativistic spin-orbit coupling effects on secondary isotope shifts of 13C nuclear shielding in CX2 (X = O, S, Se, Te) P. Lantto, J. Vaara, Anu Kantola, Ville-Veikko Telkki, B. Schimmelpfennig, K. Ruud and J. Jokisaari JACS 124(11); 2762-2771 (2002)

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12.

Size,order and dimensional relations for silicon cluster polarizabilities B. Jansik, B. Schimmelpfennig, P. Norman, Y. Mochizuki, Y. Luo and H. Ågren J.Phys.Chem. A, 106, 395, 2002

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13.

A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster H. Strømsnes, S, Jusuf, B. Schimmelpfennig, U. Wahlgren and O. Gropen J. Mol. Struct. Vol. 567-568, 137-143 (2001)

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14.

Dynamical suppression of atomic peaks in resonant dissociative photoemission. P. Sałek, V. Carravetta, F. Kh. Gel'mukhanov, H. Ågren, B. Schimmelpfennig, M. -N. Piancastelli, S. L. Sorensen, R. Feifel, I. Hjelte, M. Bässler, S. Svensson O. Björneholm and A. Naves de Brito Chem. Phys. Letters, 343, 332 (2001).

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15.

Inclusion of spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties M. Ilia\vs, V. Kellö, L. Visscher and B. Schimmelpfennig J. Chem. Phys. 115(2001) 9667

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16.

Solvent effects on uranium(VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry V. Vallet, U. Wahlgren, B. Schimmelpfennig, H. Moll, Z. Szabo and I. Grenthe Inorganic Chemistry, 40(2001) pp. 3516-3525

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17.

Spectroscopy and MRCI calculations on CrF and CrCl R. Koivisto, O. Launila, B. Schimmelpfennig, B. Simard and U. Wahlgren Journal of Chemical Physics, 114, 8855-8866, 2001

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18.

Spin-orbit coupling within a two-component densitiy functional theory approach: theory, implementation and first applications L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren and A. Willetts Chem.Phys.Lett., 344, 207-212 (2001)

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19.

The Gas Phase Structures of Tungsten Chlorides: Density Functional Theory Calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6 B. Schimmelpfennig, U. Wahlgren, O. Gropen and A. Haaland J.Chem.Soc., Dalton Trans., 2001, 1616 -1620

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20.

The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2+ as Studied by Quatum Chemical Methods V. Vallet, U. Wahlgren, B. Schimmelpfennig, Z. Szabo and I. Grenthe JACS 123(48), 11999-12008, 2001

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21.

Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-Orbit Operators O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarova, V. G. malkin and M. Kaupp J.Am.Soc. 2000, 122, 9206-9218

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22.

Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin-orbit Hamiltonian K. Ruud, B. Schimmelpfennig and H. Ågren CHEM PHYS LETT 310: (1-2) 215-221 AUG 27 (1999)

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