Enantioseparation performance of CNTs as chiral selectors for the separation of ibuprofen isomers: a dispersion corrected DFT study

Importance of Dispersion on the Stability of the Concave-Bound CpM (M = Fe, Ru, Os) Complexes of Sumanene

(2017) Saúl H. Martínez et al.   ORGANOMETALLICS

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

(2017) H. Tavassoli Larijani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2* Periodic Study

(2015) Albert Rimola   Journal of Physical Chemistry C

Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect

(2013) N. Dragneva et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide

(2013) Nabanita Saikia et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Theoretical investigation of nerve agent DMMP adsorption onto Stone–Wales defected single-walled carbon nanotube

(2012) Nasim Ahmadian et al.   MATERIALS CHEMISTRY AND PHYSICS

The adsorption of DNA bases on neutral and charged (8, 8) carbon-nanotubes

(2011) Wenping Lv   CHEMICAL PHYSICS LETTERS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation

(2011) J. Kotakoski et al.   PHYSICAL REVIEW B

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking

(2010) Jonas Björk et al.   Journal of Physical Chemistry Letters

A theoretical study on the interaction of aromatic amino acids with graphene and single walled carbon nanotube

(2009) Chinagandham Rajesh et al.   JOURNAL OF CHEMICAL PHYSICS

The Nature of DNA-Base–Carbon-Nanotube Interactions

(2009) Robert R. Johnson et al.   Small

Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities

(2008) Bojana Ginovska et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

(2008) S Gowtham et al.   NANOTECHNOLOGY