Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study

Ab initio Molecular and Solid-state Studies of the Spin Crossover System [Fe(phen)2(NCS)2]

(2015) Samir F. Matar et al.   ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

(2011) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

Phenomenological model of spin crossover in molecular crystals as derived from atom–atom potentials

(2011) Anton V. Sinitskiy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the structure and dynamics of secondary n-alkyl cations

(2009) Allan L. L. East et al.   JOURNAL OF CHEMICAL PHYSICS

Primary Role of the Electrostatic Contributions in a Rational Growth of Hysteresis Loop in Spin-Crossover Fe(II) Complexes

(2009) Mikaël Kepenekian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Magnetic bistability: From microscopic to macroscopic understandings of hysteretic behavior usingab initiocalculations

(2009) Mikaël Kepenekian et al.   PHYSICAL REVIEW B

Modeling spin-crossover compounds by periodicDFT+Uapproach

(2008) S. Lebègue et al.   PHYSICAL REVIEW B