Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method Gui-Yun HangWen-Li YuJin-Tao Wang Regular Article 31 January 2019 Article: 33
Solvent effect on vibrational circular dichroism of chiral amino acids Imrul ShahriarMd Khalid Bin IslamMohammad A. Halim Regular Article 31 January 2019 Article: 32
Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP Giovanne B. PinhalNaiara L. MaranaJulio R. Sambrano Regular Article 28 January 2019 Article: 31
A computational study of the ozonolysis of sabinene M. H. AlmatarnehI. A. ElayanJ. W. Hollett Regular Article 25 January 2019 Article: 30
Computational modeling of curcumin-based fluorescent probe molecules Vardhan SatalkarTheo A. RusmoreYihan Shao Regular Article 23 January 2019 Article: 29
Fluorination of benzene with disubstituted N-fluoropyridinium salts in acetonitrile solution: a DFT study Xia DuHui ZhangZesheng Li Regular Article 23 January 2019 Article: 28
Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation Ângela C. M. PimentaT. Andrade-FilhoRodrigo Gester Regular Article 21 January 2019 Article: 27
State-to-state dynamics of the Cl(2P) + C2H6(ν5, ν1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions Jose C. CorchadoMoises G. ChamorroJoaquin Espinosa-Garcia Regular Article 14 January 2019 Article: 26
Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions Muhammad ShahbazKrzysztof Szalewicz Regular Article 14 January 2019 Article: 25
Theoretical study of transesterification of diethyl carbonate with methanol catalyzed by base and Lewis acid Alexander Y. SamuilovYakov D. Samuilov Regular Article 14 January 2019 Article: 24
Role of alloying in Cu2O conversion anode for Li-ion batteries G. K. KiranGanga PeriyasamyP. Vishnu Kamath Regular Article 11 January 2019 Article: 23
Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations Matiullah KhanYi ZengLan Zhenghua Regular Article 11 January 2019 Article: 22
Inhibition mechanism of cathepsin B by curcumin molecule: a DFT study C. Pitchumani Violet MaryS. VijayakumarR. Shankar Regular Article 09 January 2019 Article: 21
