Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
The reaction potential energy surface (PES), and thus the mechanism of bimolecular
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …
Accurate spin-state energies for iron complexes
M Swart - Journal of chemical theory and computation, 2008 - ACS Publications
A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …
and spin-states of iron complexes. In particular, we have examined its performance for the …
Spinning around in transition-metal chemistry
Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …
features of an open d-shell, opened a way to numerous areas of scientific research and …
Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets
C Fonseca Guerra, H Zijlstra, G Paragi… - … A European Journal, 2011 - Wiley Online Library
We show that the cooperative reinforcement between hydrogen bonds in guanine quartets is
not caused by resonance‐assisted hydrogen bonding (RAHB). This follows from extensive …
not caused by resonance‐assisted hydrogen bonding (RAHB). This follows from extensive …
Importance of the basis set for the spin-state energetics of iron complexes
We have performed a systematic investigation of the influence of the basis set on relative
spin-state energies for a number of iron compounds. In principle, with an infinitely large …
spin-state energies for a number of iron compounds. In principle, with an infinitely large …
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior
C Fonseca Guerra, T van der Wijst, J Poater… - Theoretical Chemistry …, 2010 - Springer
We have investigated the performance of the dispersion-corrected density functionals (BLYP-
D, BP86-D and PBE-D) and the widely used B3LYP functional for describing the hydrogen …
D, BP86-D and PBE-D) and the widely used B3LYP functional for describing the hydrogen …
[HTML][HTML] A new all-round density functional based on spin states and SN2 barriers
We report here a new empirical density functional that is constructed based on the
performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are …
performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are …
H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency
J Chen, A Draksharapu, D Angelone, D Unjaroen… - ACS …, 2018 - ACS Publications
The oxidation of the C–H and C═ C bonds of hydrocarbons with H2O2 catalyzed by non-
heme iron complexes with pentadentate ligands is widely accepted as involving a reactive …
heme iron complexes with pentadentate ligands is widely accepted as involving a reactive …
Development of the ReaxFF methodology for electrolyte–water systems
A new ReaxFF reactive force field has been developed for water–electrolyte systems
including cations Li+, Na+, K+, and Cs+ and anions F–, Cl–, and I–. The reactive force field …
including cations Li+, Na+, K+, and Cs+ and anions F–, Cl–, and I–. The reactive force field …