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Rovibrationally Averaged Nuclear Shielding Constants in OCS
Karol Jackowski, Michał Jaszuński, Włodzimierz Makulski and Juha Vaara Journal of Magnetic Resonance 135(2) 444 (1998) https://doi.org/10.1006/jmre.1998.1555
Random-matrix theories in quantum physics: common concepts
Ab initio study of the Pauling-London-Pople (ring current) effect: LORG calculation and analysis of the NMR shielding tensors in a Sondheimer aromatic annulene and a non-aromatic analogue
The effect of correlation on molecular magnetizabilities and rotational g tensors
Kenneth Ruud, Trygve Helgaker and Poul Jo/rgensen The Journal of Chemical Physics 107(24) 10599 (1997) https://doi.org/10.1063/1.474174
A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules
Kurt V. Mikkelsen, Poul Jo/rgensen, Kenneth Ruud and Trygve Helgaker The Journal of Chemical Physics 106(3) 1170 (1997) https://doi.org/10.1063/1.473212
The Presence and Absence of Agostic Electrostatic Si−H···M Interactions in [M{Me2Si(H)N-t-Bu}] (M = Li, Mg1/2) Species
Bernd Goldfuss, Paul von Ragué Schleyer, Sandra Handschuh, Frank Hampel and Walter Bauer Organometallics 16(26) 5999 (1997) https://doi.org/10.1021/om970656+
Ab initio calculations of electronic g-factors by means of multiconfiguration response theory
Thia‐ und Selena‐arachno‐undecaboran 6,7‐μ‐(CH3E)B10H13 Kristallstruktur von arachno‐6,7‐μ‐(CH3Se)B10H13 Theoretische Untersuchungen der Molekülstrukturen und 11B‐NMR‐Verschiebungen von arachno‐6,7‐μ‐(CH3E)B10H13
H. Binder, S. Söylemez, R. Stöckle, A. Pfitzner, M. Hofmann and P. v. R. Schleyer Zeitschrift für anorganische und allgemeine Chemie 623(7) 1157 (1997) https://doi.org/10.1002/zaac.19976230725
The hypermagnetizability of molecular oxygen
Dan Jonsson, Patrick Norman, Olav Vahtras, Hans Ågren and Antonio Rizzo The Journal of Chemical Physics 106(20) 8552 (1997) https://doi.org/10.1063/1.473910
The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model
Kenneth Ruud, Trygve Helgaker, Antonio Rizzo, Sonia Coriani and Kurt V. Mikkelsen The Journal of Chemical Physics 107(3) 894 (1997) https://doi.org/10.1063/1.474387
Determination of Dihedral Angles in Peptides through Experimental and Theoretical Studies of α-Carbon Chemical Shielding Tensors
J. Heller, D. D. Laws, M. Tomaselli, D. S. King, D. E. Wemmer, A. Pines, R. H. Havlin and E. Oldfield Journal of the American Chemical Society 119(33) 7827 (1997) https://doi.org/10.1021/ja970124k
Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide
Juhani Lounila, Juha Vaara, Yrjö Hiltunen, Anja Pulkkinen, Jukka Jokisaari, Mika Ala-Korpela and Kenneth Ruud The Journal of Chemical Physics 107(5) 1350 (1997) https://doi.org/10.1063/1.474482
Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory
Voraussagen zur Struktur von [18]Annulenen mit ab‐initio‐Dichtefunktional‐ und Hartree‐Fock‐Rechnungen im Vergleich: Belege für Bindungslokalisierung und verringerte Ringströme in bicycloanellierten [18]Annulenen
NMR Shieldings in Benzoyl and 2-Hydroxybenzoyl Compounds. Experimental versus GIAO Calculated Data
Heike Lampert, Werner Mikenda, Alfred Karpfen and Hanspeter Kählig The Journal of Physical Chemistry A 101(50) 9610 (1997) https://doi.org/10.1021/jp970280d
Nuclear magnetic shielding constants in the CC2 model
Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
Jonathan A. Bohmann, Frank Weinhold and Thomas C. Farrar The Journal of Chemical Physics 107(4) 1173 (1997) https://doi.org/10.1063/1.474464
Density Functional Theory/GIAO Studies of the 13C, 15N, and 1H NMR Chemical Shifts in Aminopyrimidines and Aminobenzenes: Relationships to Electron Densities and Amine Group Orientations
NMR Properties of Formamide: A First Principles and Experimental Study
Juha Vaara, Jaakko Kaski, Jukka Jokisaari and Peter Diehl The Journal of Physical Chemistry A 101(28) 5069 (1997) https://doi.org/10.1021/jp970287v
Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization
Molecular Orbital Calculation of 27Al and 29Si NMR Parameters in Q3 and Q4 Aluminosilicate Molecules and Implications for the Interpretation of Hydrous Aluminosilicate Glass NMR Spectra
Dan Sykes, J. D. Kubicki and Thomas C. Farrar The Journal of Physical Chemistry A 101(14) 2715 (1997) https://doi.org/10.1021/jp963891z
Xe
129
adsorbed in AlPO4-11 molecular sieve: Molecular dynamics simulation of adsorbate dynamics and NMR chemical shift
Juha-Heikki Kantola, Juha Vaara, Tapio T. Rantala and Jukka Jokisaari The Journal of Chemical Physics 107(16) 6470 (1997) https://doi.org/10.1063/1.475135
Ab Initio Density Funtional vs Hartree Fock Predictions for the Structure of [18]Annulene: Evidence for Bond Localization and Diminished Ring Currents in Bicycloannelated [18]Annulenes
Tautomeric Rearrangements in Mono- and Dichalcogenide Analogs of Formic Acid, HC(X)YH (X, Y = O, S, Se, Te): A Theoretical Study
Eluvathingal D. Jemmis, Kalathingal T. Giju and Jerzy Leszczynski The Journal of Physical Chemistry A 101(40) 7389 (1997) https://doi.org/10.1021/jp970838h
An ab initio study of the structure and energetics of the bisulfite ion in the gas phase and in aqueous solution
Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals
Guntram Rauhut, Steve Puyear, Krzysztof Wolinski and Peter Pulay The Journal of Physical Chemistry 100(15) 6310 (1996) https://doi.org/10.1021/jp9529127
Influence of ferromagnetic spin waves on persistent currents in one-dimensional mesoscopic rings
Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution
Per-Olof Åstrand, Kurt V. Mikkelsen, Kenneth Ruud and Trygve Helgaker The Journal of Physical Chemistry 100(51) 19771 (1996) https://doi.org/10.1021/jp961701e
Calculation of nuclear magnetic shieldings. X. Relativistic effects
M. Nait Achour, A. Boucekkine and R. Lissillour Topics in Molecular Organization and Engineering, Strategies and Applications in Quantum Chemistry 14 313 (1996) https://doi.org/10.1007/0-306-46930-8_22
Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+-X3Σg− transition probability using multiconfiguration response theory
A comparison of models for calculating nuclear magnetic resonance shielding tensors
James R. Cheeseman, Gary W. Trucks, Todd A. Keith and Michael J. Frisch The Journal of Chemical Physics 104(14) 5497 (1996) https://doi.org/10.1063/1.471789
Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level
Dage Sundholm, Jürgen Gauss and Ansgar Schäfer The Journal of Chemical Physics 105(24) 11051 (1996) https://doi.org/10.1063/1.472905
A Theoretical Computation of the Aromaticity of (Benzene)Cr(CO)3 Compared to Benzene Using the Exaltation of Magnetic Susceptibility Criterion and a Comparison of Calculated and Experimental NMR Chemical Shifts in These Compounds
NMR properties of N3−. A comparison of theory and experiment
Michał Jaszuński, Sławomir Szymański, Ove Christiansen, Poul Jørgensen, Trygve Helgaker and Kenneth Ruud Chemical Physics Letters 243(1-2) 144 (1995) https://doi.org/10.1016/0009-2614(95)00806-F
Coupled-cluster calculations of nuclear magnetic resonance chemical shifts
Gauge invariance of linear response properties using the perturbed electron propagator
Michael Deleuze, Martin J. Packer, Barry T. Pickup and David J. Wilton The Journal of Chemical Physics 102(15) 6128 (1995) https://doi.org/10.1063/1.469347
Jahn-Teller distortion and possible electron pairing in molecular systems
Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O
Antonio Rizzo, Trygve Helgaker, Kenneth Ruud, Andrzej Barszczewicz, Michal/ Jaszuński and Poul Jo/rgensen The Journal of Chemical Physics 102(22) 8953 (1995) https://doi.org/10.1063/1.468949
Note on the variation step in the iteration–variation approach: Illustration on the hydrogen atom
