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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) [2012]

5
A theoretical investigation of the CO<sub>2</sub>-philicity of amides and carbamides
6
Br<sub>2</sub> dissociation in water clusters: the catalytic role of water
7
Isodesmic reaction for p<italic>K</italic><sub>a</sub> calculations of common organic molecules
8
Cooperativity of hydrogen and halogen bond interactions
10
Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect
11
Exohedral interaction in cationic lithium metallofullerenes
12
Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands
14
Alkyl mercury compounds: an assessment of DFT methods
15
On the transferability of fractional contributions to the hydration free energy of amino acids
16
A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein
18
Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states
19
Structures and energetics of organosilanes in the gaseous phase: a computational study
20
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
21
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
22
First-principles study of structure and stability in Si–C–O-based materials
23
Simulating the optical properties of CdSe clusters using the RT-TDDFT approach
24
Low-energy nanoscale clusters of (TiC)<italic>n</italic><italic>n</italic> = 6, 12: a structural and energetic comparison with MgO
25
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
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