The addition reactions between N-heterocyclic carbenes and fullerenes (C60 and C70): a density functional study Ming-Chung LiMing-Der Su Regular Article 04 March 2015 Article: 38
Structural relaxation effects on the lowest \(4f{-}5d\) transition of \(\hbox {Ce}^{3+}\) in garnets Quan Manh PhungZoila BarandiaránLuis Seijo Regular Article 27 February 2015 Article: 37
Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian Hugo GattusoXavier AssfeldAntonio Monari Regular Article 26 February 2015 Article: 36
Why 1,2-quinone derivatives are more stable than their 2,3-analogues? Halina SzatylowiczTadeusz M. KrygowskiJordi Poater Regular Article Open access 25 February 2015 Article: 35
Structures, stabilities, and electronic properties of the neutral and anionic Si n Sm λ (n = 1–9, λ = 0, −1) clusters: comparison with pure silicon clusters Cheng-Gang LiLi-Jun PanBo Liu Regular Article 25 February 2015 Article: 34
Identification of the best DFT functionals for a reliable prediction of lignin vibrational properties Søren Barsberg Regular Article 21 February 2015 Article: 33
Theoretical studies on the aminolysis mechanism of propylene carbonate with ammonia Rong ChenXiaoling LuoGuoming Liang Regular Article 18 February 2015 Article: 32
The properties of the bonding between CO and ZIF-8 structures: a density functional theory study Haifeng WangLianming ZhaoWenyue Guo Regular Article 15 February 2015 Article: 31
Ab initio study in the hydration process of metaphosphoric acid: the importance of the pnictogen interactions Ibon AlkortaLuis Miguel AzofraJosé Elguero Regular Article 13 February 2015 Article: 30
Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor Muammar El KhatibOriana BreaBeate Paulus Regular Article 13 February 2015 Article: 29
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology Ofelia B. OñaJuan J. Torres-VegaWilliam Tiznado Regular Article 12 February 2015 Article: 28
The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study Lianming ZhaoQiuyue DingWenyue Guo Regular Article 12 February 2015 Article: 27
DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions Raymond GrüberÉlise Dumont Regular Article 11 February 2015 Article: 26
Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals Shengmin SunKun ZhangHui Zhang Regular Article 10 February 2015 Article: 25
Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction Taro UdagawaMasanori Tachikawa Letter 08 February 2015 Article: 24
Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems Masayoshi NakanoBenoît Champagne Regular Article 08 February 2015 Article: 23
The driving force role of ruthenacyclobutanes Sai Vikrama Chaitanya VummaletiLuigi CavalloAlbert Poater Regular Article 07 February 2015 Article: 22