Theoretical Chemistry in Belgium: A Topical Collection from Theoretical Chemistry Accounts

Front Matter....Pages i-vi
Preface....Pages 1-13
Is there an exact potential energy surface?....Pages 15-25
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method....Pages 27-33
Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system....Pages 35-47
Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer....Pages 49-59
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies....Pages 61-69
The Boron conundrum: the case of cationic clusters $${\rm{B}}^{+}_{n}$$ with n = 2–20....Pages 71-85
Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms....Pages 87-93
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics....Pages 95-109
Radical electrophilicities in solvent....Pages 111-123
S 5 graphs as model systems for icosahedral Jahn–Teller problems....Pages 125-134
Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study....Pages 135-147
From atoms to biomolecules: a fruitful perspective....Pages 149-165
Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study....Pages 167-179
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems....Pages 181-187
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems....Pages 189-204
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction....Pages 205-215
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces....Pages 217-224
Implementation in the Pyvib2 program of the localized mode method and application to a helicene....Pages 225-239
Time-dependent density functional theory study of charge transfer in collisions....Pages 241-250
A simple DFT-based diagnostic for nondynamical correlation....Pages 251-259
Electronic structure analysis of small gold clusters Au m ( m ≤ 16) by density functional theory....Pages 261-275
Combining molecular dynamics with Monte Carlo simulations: implementations and applications....Pages 277-288