DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules

Structure and energetics of small iron clusters

(2012) Keitel Cervantes-Salguero et al.   JOURNAL OF MOLECULAR MODELING

Structure and Properties of Fen, Fen–, and Fen+ Clusters, n = 7–20

(2012) G. L. Gutsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rice-ball structures of iron–benzene clusters, Fe4–(C6H6)m, m⩽3. A density functional study

(2011) Israel Valencia et al.   CHEMICAL PHYSICS

Adsorption and dissociation of N2O molecule on Fe(111) surface: A DFT study

(2011) Shiuan-Yau Wu et al.   COMPUTATIONAL MATERIALS SCIENCE

Selective Mono- to Perarylations of Tetrabromothiophene by a Cyclobutene-1,2-diylbisimidazolium Preligand

(2011) Alireza Rahimi et al.   JOURNAL OF ORGANIC CHEMISTRY

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Computational calculation of heat of formation for a series of substituted furan derivatives by DFT methods

(2010) Songqing Li et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DFT studies of α-diimines adsorption over Fen surface (n=1, 4, 9 and 14) as a model for metal surface coating

(2009) R.-L. Camacho et al.   CHEMICAL PHYSICS LETTERS

On the Accuracy of Computed Excited-State Dipole Moments

(2008) Rollin A. King   JOURNAL OF PHYSICAL CHEMISTRY A

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY