| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A computational study of the ozonolysis of sabinene
|
Almatarneh, M. H.
|
|
2019
|
138 |
2 |
p. 1-14
|
article
|
| 2 |
Computational modeling of curcumin-based fluorescent probe molecules
|
Satalkar, Vardhan
|
|
2019
|
138 |
2 |
p. 1-11
|
article
|
| 3 |
Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations
|
Khan, Matiullah
|
|
2019
|
138 |
2 |
p. 1-10
|
article
|
| 4 |
Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions
|
Shahbaz, Muhammad
|
|
2019
|
138 |
2 |
p. 1-17
|
article
|
| 5 |
Fluorination of benzene with disubstituted N-fluoropyridinium salts in acetonitrile solution: a DFT study
|
Du, Xia
|
|
2019
|
138 |
2 |
p. 1-9
|
article
|
| 6 |
Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation
|
Pimenta, Ângela C. M.
|
|
2019
|
138 |
2 |
p. 1-6
|
article
|
| 7 |
Inhibition mechanism of cathepsin B by curcumin molecule: a DFT study
|
Pitchumani Violet Mary, C.
|
|
2019
|
138 |
2 |
p. 1-16
|
article
|
| 8 |
Role of alloying in Cu2O conversion anode for Li-ion batteries
|
Kiran, G. K.
|
|
2019
|
138 |
2 |
p. 1-10
|
article
|
| 9 |
Solvent effect on vibrational circular dichroism of chiral amino acids
|
Shahriar, Imrul
|
|
2019
|
138 |
2 |
p. 1-16
|
article
|
| 10 |
State-to-state dynamics of the Cl(2P) + C2H6(ν5, ν1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions
|
Corchado, Jose C.
|
|
2019
|
138 |
2 |
p. 1-13
|
article
|
| 11 |
Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP
|
Pinhal, Giovanne B.
|
|
2019
|
138 |
2 |
p. 1-11
|
article
|
| 12 |
Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method
|
Hang, Gui-Yun
|
|
2019
|
138 |
2 |
p. 1-10
|
article
|
| 13 |
Theoretical study of transesterification of diethyl carbonate with methanol catalyzed by base and Lewis acid
|
Samuilov, Alexander Y.
|
|
2019
|
138 |
2 |
p. 1-13
|
article
|
Journal description