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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) [2012]
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A theoretical investigation of the CO<sub>2</sub>-philicity of amides and carbamides
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Br<sub>2</sub> dissociation in water clusters: the catalytic role of water
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Isodesmic reaction for p<italic>K</italic><sub>a</sub> calculations of common organic molecules
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Cooperativity of hydrogen and halogen bond interactions
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Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect
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Exohedral interaction in cationic lithium metallofullerenes
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Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands
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Alkyl mercury compounds: an assessment of DFT methods
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On the transferability of fractional contributions to the hydration free energy of amino acids
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A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein
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Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states
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Structures and energetics of organosilanes in the gaseous phase: a computational study
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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
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Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method
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First-principles study of structure and stability in Si–C–O-based materials
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Simulating the optical properties of CdSe clusters using the RT-TDDFT approach
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Low-energy nanoscale clusters of (TiC)<italic>n</italic><italic>n</italic> = 6, 12: a structural and energetic comparison with MgO
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A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X<sub>2</sub>(2-X-3-methylpyridine)<sub>2</sub> (X = Cl and Br) complexes