Effect of substituents on 3(S)-amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-one: a DFT study Jerónimo LiraDiego ValenciaBadhin Gómez Regular Article 03 January 2019 Article: 20
Molecular mechanics of caffeic acid in food profilin allergens Haruna L. Barazorda-CcahuanaDiego E. ValenciaBadhin Gómez Regular Article 03 January 2019 Article: 19
Nitric oxide oxidation on warped nanographene (C80H30): a DFT study Thantip RoongcharoenNawee KungwanSupawadee Namuangruk Regular Article 03 January 2019 Article: 18
Computational evidence for the importance of lysine carboxylation in the reaction catalyzed by carboxyl transferase domain of pyruvate carboxylase: a QM/MM study Xiang ShengQianqian HouYongjun Liu Regular Article 03 January 2019 Article: 17
Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations Thi Viet Bac PhungHiroshi OgawaEtsuo Akiba Regular Article 03 January 2019 Article: 16
Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu2+ ion: a DFT study Liliana Mammino Regular Article 03 January 2019 Article: 15
Instability in pyramidal–tetrahedral structure including elements from group 14 induced by pseudo-Jahn–Teller effect Ali Reza IlkhaniZhibo Wang Regular Article 03 January 2019 Article: 14
Formation of OH radicals from the simplest Criegee intermediate CH2OO and water Wen-mei WeiShi HongYi-de Qin Regular Article 03 January 2019 Article: 13
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl Paul L. A. PopelierPeter I. MaxwellIbon Alkorta Regular Article Open access 10 December 2018 Article: 12
Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping Davood FarmanzadehMasoomeh Keyhanian Regular Article 05 December 2018 Article: 11
Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT Tanmay MandalAbhisek GhosalAmlan K. Roy Regular Article 05 December 2018 Article: 10
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements Ilya V. PopovAndrei L. Tchougréeff Regular Article 04 December 2018 Article: 9
Evaluation of the quantum time-correlation functions employing the Hamilton–Jacobi dynamics framework Niranji Thilini EkanayakeSophya Garashchuk Regular Article 04 December 2018 Article: 8
Density functional studies on structural, electronic and magnetic properties of Rhn (n = 9–20) clusters and O–H bond of methanol activation by pure and ruthenium-doped rhodium clusters Abhijit DuttaParitosh Mondal Regular Article 03 December 2018 Article: 7
Quantum chemical and theoretical kinetics studies on the reaction of hydroperoxyl radical with chlorine atom Vahid SahebReza Darijani Regular Article 29 November 2018 Article: 6
Spherical aromaticity and electron delocalization in \({\text{C}}_8\) and \({\text{B}}_4{\text{N}}_4\) cubic systems Buse ChaglayanAhmad W. HuranThierry Leininger Regular Article 29 November 2018 Article: 5
Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX Eduardo ChamorroElizabeth Rincón Regular Article 27 November 2018 Article: 3
Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study Mahmoud A. A. IbrahimAbeer A. M. Hasb Regular Article 26 November 2018 Article: 2
The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products Yannick JeanvoineRiccardo Spezia Regular Article 26 November 2018 Article: 1
