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Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals
Theory and applications of computational chemistry : the first forty years
Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational. A Dynamical, Time-Dependent View of Molecular Theory. Computation of Non-covalent… Expand
Energy decomposition analysis
The energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major expressions. The instantaneous interaction energy ΔEint… Expand
The Chemical Bond: Fundamental Aspects of Chemical Bonding
This is the perfect complement to "Chemical Bonding Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and… Expand
A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
Abstract A Set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu,… Expand
Is this a chemical bond? A theoretical study of Ng2@C60 (Ng=He, Ne, Ar, Kr, Xe).
Quantum-chemical calculations using DFT (BP86) and ab initio methods (MP2, SCS-MP2) have been carried out for the endohedral fullerenes Ng2@C60 (Ng=He-Xe). The nature of the interactions has been… Expand
Aromaticity in metallabenzenes.
The electronic structure and bonding situation in 21 metallabenzenes (metal=Os, Ru, Ir, Rh, Pt, and Pd) were investigated at the DFT level (BP86/TZ2P) by using an energy decomposition analysis (EDA)… Expand
Aromaticity of metallabenzenes and related compounds.
The concept of aromaticity was initially introduced in chemistry to account for the stability, reactivity, molecular structures, and other properties of many unsaturated organic compounds. Despite… Expand
Why is BCl3 a stronger Lewis acid with respect to strong bases than BF3?
Geometries and bond dissociation energies of the complexes Cl(3)B[bond]NH(3) and F(3)B[bond]NH(3) have been calculated using DFT (PW91) and ab initio methods at the MP2 and CCSD(T) levels using large… Expand
Transition-metal complexes of tetrylones [(CO)5W-E(PPh3)2] and tetrylenes [(CO)5W-NHE] (E=C-Pb): a theoretical study.
Quantum chemical calculations at the BP86/TZVPP//BP86/SVP level are performed for the tetrylone complexes [W(CO)(5) -E(PPh(3))(2)] (W-1 E) and the tetrylene complexes [W(CO)(5)-NHE] (W-2 E) with… Expand