| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study
|
Harrath, Karim
|
|
2015
|
134 |
8 |
p. 1-12
|
article
|
| 2 |
Decomposition reaction rate of BCl3–CH4–H2 in the gas phase
|
Liu, Yan
|
|
2015
|
134 |
8 |
p. 1-9
|
article
|
| 3 |
Development of an AMOEBA water model using GEM distributed multipoles
|
Torabifard, Hedieh
|
|
2015
|
134 |
8 |
p. 1-10
|
article
|
| 4 |
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical
|
Gao, Hong
|
|
2015
|
134 |
8 |
p. 1-10
|
article
|
| 5 |
Exploring the metastability and the pathways for polyanionic isomerization in the dianions and trianions of doubly- and triply-deprotonated benzene
|
Sangwan, Poonam
|
|
2015
|
134 |
8 |
p. 1-25
|
article
|
| 6 |
Novel orthogonalization and biorthogonalization algorithms
|
Tóth, Zsuzsanna
|
|
2015
|
134 |
8 |
p. 1-6
|
article
|
| 7 |
On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane
|
Zierkiewicz, Wiktor
|
|
2015
|
134 |
8 |
p. 1-13
|
article
|
| 8 |
Part and whole in wavefunction/DFT embedding
|
Dresselhaus, Thomas
|
|
2015
|
134 |
8 |
p. 1-15
|
article
|
| 9 |
Preface to the ESPA-2014 special issue
|
Ruiz-López, Manuel F.
|
|
2015
|
134 |
8 |
p. 1-2
|
article
|
| 10 |
Superhalogen properties of CoOn (n ≥ 3) species revealed by density functional theory
|
Srivastava, Ambrish Kumar
|
|
2015
|
134 |
8 |
p. 1-6
|
article
|
| 11 |
Theoretical study on binding models of copper nucleases containing pyridyl groups to DNA
|
Zhang, Xuening
|
|
2015
|
134 |
8 |
p. 1-15
|
article
|
| 12 |
Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature
|
Čársky, Petr
|
|
2015
|
134 |
8 |
p. 1-9
|
article
|
Journal description