The correlation energy as an explicit functional of the one-particle density matrix from a determinantal reference state
James Finley · 2005
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Chemistry
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Thermodynamic theory of kinetic overshoots
A. N. Gorban, G. S. Yablonsky · 2005
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Rationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters
Ayan Datta, Swapan K. Pati · 2005
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The two electron molecular bond revisited: from Bohr orbits to two-center orbitals
Goong Chen, Siu A. Chin, Yusheng Dou et al. · Advances in Atomic, Molecular and Optical Physics, v. 51, Edited by H.H. Stroke, Elsevier (2005), pp. 93-238. · 2005
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Valence Shell Charge Concentrations at Pentacoordinate d0 Transition Metal Centers: Non-VSEPR Structures of Me2NbCl3 and Me3NbCl2
G. Sean McGrady, Arne Haaland, Hans Peter Verne et al. · 2005
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Tables of rovibronic term values for singlet electronic states of BH molecule
B. P. Lavrov, M. S. Ryazanov · 2005
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Proton-Pump Mechanism in Retinal Schiff Base: On the molecular structure of the M-state
Ayan Datta, Swapan K. Pati · 2005
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Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN
Pradeep Risikrishna Varadwaj · 2005
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On Emerging Fields of Quantum Chemistry at Finite Temperature
Liqiang Wei · 2005
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Optimal molecular alignment and orientation through rotational ladder climbing
Julien Salomon, Claude M. Dion, Gabriel Turinici · J. Chem. Phys. 123, 144310 (2005) · 2005
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Enhanced dispersion interaction in confined geometry
Michal Marcovitch, Haim Diamant · Phys. Rev. Lett. 95, 223203 (2005) · 2005
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Developments for Reference--State One--Particle Density--Matrix Theory
James P. Finley · 2004
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Solvation, relaxation, and geminate recombination of electrons generated by two 200 nm photon ionization of liquid H2O and D2O
Rui Lian, Robert A. Crowell, Ilya A. Shkrob · 2004
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Thermodynamic Sampling of Molecular Conformations
Andreas Kraemer · 2004
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Zirconium oxidation under high energy heavy ion irradiation
N. Bererd, A. Chevarier, N. Moncoffre et al. · Journal of Applied Physics 97 (2005) 083528 (7 pages) · 2004
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Extracting Work From A Single Heat Bath
Arbab A. Khan, M. S. Ansari · 2004
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Extended Born-Oppenheimer equation for tri-state system
Biplab Sarkar, Satrajit Adhikari · 2004
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Computer-generated character tables and nuclear spin statistical weights: Application to benzene dimer and methane dimer
Roman Schmied, Kevin K. Lehmann · Journal of Molecular Spectroscopy 226 (2004) 201-202 · 2004
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Hole Scavenging and Photo-Stimulated Recombination of Electron-Hole Pairs in Aqueous TiO2 Nanoparticles
I. A. Shkrob, M. C. Sauer · 2004
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Using molecular similarity to construct accurate semiempirical electron structure theories
Benjamin G. Janesko, David Yaron · Journal of Chemical Physics, 121 (12), 5635-5645 (2004) · 2004
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