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Time-dependent density functional theory within the Tamm–Dancoff approximation

So Hirata and Martin Head-Gordon

Chemical Physics Letters 314 (3-4), 291 (1999)

info:doi/10.1016/s0009-2614(99)01149-5

Posted by davidbowler to theory TDDFT on Thu Nov 13 2008 at 16:51 UTC | info | related

Density functional study on a light-harvesting carotenoid-porphyrin-C[sub 60] molecular triad

Tunna Baruah and Mark Pederson

The Journal of Chemical Physics 125 (16), 164706 (2006)

info:doi/10.1063/1.2360265

Posted by davidbowler to electron transfer theory on Thu Nov 13 2008 at 16:44 UTC | info | related

Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentials

Jeng-Da Chai and John Weeks

Physical Review B (Condensed Matter and Materials Physics) 75 (20), 205122 (2007)

info:doi/10.1103/PhysRevB.75.205122

Posted by davidbowler and 1 other to O(N) theory on Thu Nov 13 2008 at 16:43 UTC | info | related

Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules

Adam Johannes Johansson, Margareta Blomberg, and Per Siegbahn

The Journal of Chemical Physics 129 (15), 154301 (2008)

info:doi/10.1063/1.2991180

Posted by davidbowler to SIE theory Charge Transfer on Thu Oct 23 2008 at 10:41 UTC | info | related

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

Y. Sun et al.

The Journal of Chemical Physics 129 (15), 154102 (2008)

info:doi/10.1063/1.2992078

Posted by davidbowler to vdW theory on Thu Oct 23 2008 at 10:38 UTC | info | related

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

Priya Parandekar, Hrant Hratchian, and Krishnan Raghavachari

The Journal of Chemical Physics 129 (14), 145101 (2008)

info:doi/10.1063/1.2976570

Posted by davidbowler to embedding theory on Wed Oct 15 2008 at 08:52 UTC | info | related

Visualizing the Spin of Individual Cobalt-Phthalocyanine Molecules

C. Iacovita et al.

Physical Review Letters 101 (11), 116602 (2008)

info:doi/10.1103/PhysRevLett.101.116602

Posted by davidbowler to porphyrins theory experiment on Mon Sep 15 2008 at 15:07 UTC | info | related

Eliminating the domain error in local explicitly correlated second-order M[o-slash]ller?Plesset perturbation theory

Hans-Joachim Werner

The Journal of Chemical Physics 129 (10), 101103 (2008)

info:doi/10.1063/1.2982419

Posted by davidbowler to Quantum Chemistry O(N) theory on Mon Sep 15 2008 at 15:06 UTC | info | related

Nonlocal Conductance Modulation by Molecules: Scanning Tunneling Microscopy of Substituted Styrene Heterostructures on H-Terminated Si(100)

Paul Piva, Robert Wolkow, and George Kirczenow

Physical Review Letters 101 (10), 106801 (2008)

info:doi/10.1103/PhysRevLett.101.106801

Posted by davidbowler to Si(001) molecules theory experiment on Fri Sep 12 2008 at 07:22 UTC | info | related

Reaction dynamics of H2 on Si. Ab initio supported model calculations

Wilhelm Brenig and Eckhard Pehlke

Progress in Surface Science 83 (5-6), 263-336 (2008)

info:doi/10.1016/j.progsurf.2008.06.001

Posted by davidbowler to Silicon hydrogen review theory experiment on Tue Sep 09 2008 at 13:24 UTC | info | related

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