[Cu(H2O) n ]2+ (n = 1–6) complexes in solution phase: a DFT hierarchical study
Authors (first, second and last of 4)
Collection
Festschrift in honour of A. Vela
Festschrift in honour of A. Vela
Articles (55 in this collection)
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Information-theoretic space from simple atomic and molecular systems to biological and pharmacological molecules
Authors (first, second and last of 5)
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FASP: a framework for automation of Slater–Koster file parameterization
Authors (first, second and last of 5)
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Theoretical study of the global and local reactivity of a series of 3-aryl coumarins
Authors (first, second and last of 4)
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A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
Authors (first, second and last of 6)
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Intramolecular charge transfer model in fluorescence processes
Authors (first, second and last of 5)
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Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes
Authors (first, second and last of 7)
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Numerical test of SAC-CI methods for calculating vertical ionization energies
Authors (first, second and last of 4)
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Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units
Authors (first, second and last of 4)
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Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters
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Exact exchange–correlation functional for the infinitely stretched hydrogen molecule
Authors (first, second and last of 4)
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Accelerating the computation of bath spectral densities with super-resolution
Authors (first, second and last of 7)
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Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems
Authors (first, second and last of 5)
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The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint
Authors (first, second and last of 4)
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Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition
Authors (first, second and last of 6)
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Molecular docking-based screening of newly designed coumarin derivatives with potential antifungal activity against lanosterol 14 α-demethylase
Authors (first, second and last of 4)
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Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls
Authors (first, second and last of 4)
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Analysis of the topology of the electron density and the reactivity descriptors of biomolecules with insecticide activity
Authors (first, second and last of 7)
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Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons
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Symmetry-adapted reaction electronic flux in cycloaddition reactions
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Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations
Authors (first, second and last of 4)
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Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
Authors (first, second and last of 4)
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Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide
Authors (first, second and last of 5)
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The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
Authors (first, second and last of 5)
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Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study
Authors (first, second and last of 5)
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Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance
Authors (first, second and last of 5)
