Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling

Cuby: An integrative framework for computational chemistry

(2016) Jan Řezáč   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides

(2015) Antonio Cammarata et al.   INORGANIC CHEMISTRY

Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials

(2014) Antonio Cammarata et al.   CHEMISTRY OF MATERIALS

Observation in the gas phase of the ligation of 1-Methylimidazole to hemoprotein mimics

(2014) Niloufar Shafizadeh et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent dependence of octahedral rotations in orthorhombic perovskite oxides

(2014) Antonio Cammarata et al.   JOURNAL OF CHEMICAL PHYSICS

New insights in quantum chemical topology studies using numerical grid-based analyses

(2011) David Kozlowski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh

(2010) Marrigje M. Conradie et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

First observation in the gas phase of the ultrafast electronic relaxation pathways of the S2 states of heme and hemin

(2010) Minh-Huong Ha-Thi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-aggregates of natural chlorophylls and their synthetic analogues in aqueous media for making light-harvesting systems

(2009) Tomohiro Miyatake et al.   COORDINATION CHEMISTRY REVIEWS

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

(2008) Eduard Matito et al.   COORDINATION CHEMISTRY REVIEWS

What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?

(2008) J.-P. Piquemal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY