Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

Giant Resistance Change across the Phase Transition in Spin-Crossover Molecules

(2012) N. Baadji et al.   PHYSICAL REVIEW LETTERS

Room-Temperature Electrical Addressing of a Bistable Spin-Crossover Molecular System

(2011) Ferry Prins et al.   ADVANCED MATERIALS

Molecular spintronics

(2011) Stefano Sanvito   CHEMICAL SOCIETY REVIEWS

Coherent Transport through Spin-Crossover Single Molecules

(2011) Daniel Aravena et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrical control over the Fe(II) spin crossover in a single molecule: Theory and experiment

(2011) V. Meded et al.   PHYSICAL REVIEW B

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Spin-State Patterns in Surface-Grafted Beads of Iron(II) Complexes

(2009) Mohammad S. Alam et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Iron Spin-Crossover compounds: from fundamental studies to practical applications

(2009) Patrick Gamez et al.   DALTON TRANSACTIONS

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation

(2009) Alex Domingo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular spintronics using single-molecule magnets

(2008) Lapo Bogani et al.   NATURE MATERIALS