The dispersion corrected B97-D functional studies find a previously overlooked conformer of the buckycatcher C(60)H(28) (2) exhibiting intramolecular pi-pi stacking of its corannulene pincers to represent a global potential energy minimum conformation. B97-D/TZVP calculated geometry of C(60)@2 supramolecular assembly is in excellent agreement with the X-ray structure, slightly better than the p...

Some theoretical properties were analyzed and compared with the experimental data for Tamoxifen molecule, a drug commonly used as complementary therapy for breast cancer. The molecular structure and some chemical reactivity parameters were calculated through Density Functional Theory using different functionals, including B3LYP, PBE0, PBEPBE, TPSS, TPSSh and the M05 and M06 density functionals ...

Immunoevasins are key proteins used by viruses to subvert host immune responses. Determining their high-resolution structures is key to understanding virus-host interactions toward the design of vaccines and other antiviral therapies. Mouse cytomegalovirus encodes a unique set of immunoevasins, the m02-m06 family, that modulates major histocompatibility complex class I (MHC-I) antigen presentat...

The rational design of quinones with specific redox properties is an issue of great interest because of their applications in pharmaceutical and material sciences. In this work, the electrochemical behavior of a series of four p-quinones was studied experimentally and theoretically. The first and second one-electron reduction potentials of the quinones were determined using cyclic voltammetry a...

Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange-correlation energy. In the present pap...

2 [CAE76, Gab07, M06]. 2.0 [EFH11, JH98]. 2000} [Abr03, Bru09, Buc01, Dal01, Del00, DS01, Des01, Eng01, Gri02, GR01, Hau01, H04, Ise01, LS01, Mar01, McM01, OC01, Pet00, Rab01, RP01, Sei01, Sha00, Sha01, Sha02, Spe02a, SW01, Sun03, TW06, Utl00, Vie00]. 2003 [DC03, DC06]. 2004 [Bar04]. 2005 [Ano06a, Ano07b, Bag06, Bea04, Car07, EC07, GD06, Gib08, GH06, Ham05, Ham06, Jor06, JWO09, KV07, K07, Lar06...

The OH + CO → H + CO(2) reaction is important in combustion, atmospheric, and interstellar chemistry. Whereas the direct reaction has been extensively studied both experimentally and theoretically, the reverse reaction has received relatively less attention. Here we carry out a quasiclassical trajectory study of the hyperthermal H + CO(2)→ OH + CO reaction on a new interpolated potential energy...

In this work, we examine the performance of XYG3, a newly developed doubly hybrid density functional (Zhang, Xu, and Goddard III, Proc Natl Acad Sci USA 2009, 106, 4963), to calculate covalent bond dissociation enthalpy (BDE). We use 5 atoms, 32 molecular radicals, and 116 closed-shell molecules to set up 142 bond dissociation reactions. For the total of 148 heats of formation (HOFs) and 142 BD...

The aim of this work is to investigate polymer[middle dot][middle dot][middle dot]substrate interactions for a polymer nanocomposite material: poly(ethylene oxide) (PEO) confined in graphite oxide (GO). Six discrete and simplified models (one for PEO and five for GO) have been chosen in order to reproduce the most likely PEO···GO interactions. Twelve potential interaction energy curves have bee...

The first example of thermal (8π,6π)-electrocyclisation of 1,3,5,7-octatetraene with one double bond embedded in an aromatic moiety is described. By this process, [3,4]-benzo-8-substituted octatetraene derivatives, the cis,trans-1-(o-vinylphenyl)-4-(R = Me, Ph, 2-furyl)buta-1,3-dienes were transformed to a new endo-7-(R = Me, Ph, 2-furyl) and exo-7-(R = Me)-2,3-benzobicyclo[4.2.0]octa-2,4-diene...