| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio molecular dynamics simulation on the formation process of He@C60 synthesized by explosion
|
Li, Jian-Ying
|
|
2013
|
19 |
4 |
p. 1705-1710
|
article
|
| 2 |
Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state
|
Wang, Se
|
|
2013
|
19 |
4 |
p. 1913-1918
|
article
|
| 3 |
Comparative modeling of Rab6 proteins: identification of key residues and their interactions with guanine nucleotides
|
Mulukala Narasimha, Sandeep Kumar
|
|
2013
|
19 |
4 |
p. 1891-1900
|
article
|
| 4 |
Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells
|
Zhang, Cai-Rong
|
|
2012
|
19 |
4 |
p. 1553-1563
|
article
|
| 5 |
Computational design of glutamate dehydrogenase in Bacillus subtilis natto
|
Chen, Li-Li
|
|
2013
|
19 |
4 |
p. 1919-1927
|
article
|
| 6 |
Computational study and peptide inhibitors design for the CDK9 – cyclin T1 complex
|
Randjelović, Jelena
|
|
2013
|
19 |
4 |
p. 1711-1725
|
article
|
| 7 |
Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole
|
Wu, Qiong
|
|
2013
|
19 |
4 |
p. 1853-1864
|
article
|
| 8 |
Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation
|
Zhang, Ji
|
|
2012
|
19 |
4 |
p. 1597-1604
|
article
|
| 9 |
Determination of key receptor–ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model
|
Sukalovic, Vladimir
|
|
2013
|
19 |
4 |
p. 1751-1762
|
article
|
| 10 |
DFT studies of the adsorption and dissociation of H2O on the Al13 cluster: origins of this reactivity and the mechanism for H2 release
|
Zhao, Jian-Ying
|
|
2013
|
19 |
4 |
p. 1789-1799
|
article
|
| 11 |
DFT studies on the intrinsic conformational properties of non-ionic pyrrolysine in gas phase
|
Das, Gunajyoti
|
|
2013
|
19 |
4 |
p. 1695-1704
|
article
|
| 12 |
DFT study on the reactions of ClO–/BrO– with RCl (R = CH3, C2H5, and C3H7) in gas phase
|
Junxi, Liang
|
|
2013
|
19 |
4 |
p. 1739-1750
|
article
|
| 13 |
Dynamic motion of La atom inside the C74 (D3h) cage: a relativistic DFT study
|
Tian, Dongxu
|
|
2012
|
19 |
4 |
p. 1591-1596
|
article
|
| 14 |
Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study
|
Dhaka, Kapil
|
|
2012
|
19 |
4 |
p. 1473-1488
|
article
|
| 15 |
First-principles study of ammonium ions and their hydration in montmorillonites
|
Shi, Jing
|
|
2013
|
19 |
4 |
p. 1875-1881
|
article
|
| 16 |
First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene
|
Ganji, Masoud Darvish
|
|
2013
|
19 |
4 |
p. 1929-1936
|
article
|
| 17 |
Homology model of nonmuscle myosin heavy chain IIA and binding mode analysis with its inhibitor blebbistatin
|
Lv, Yanni
|
|
2013
|
19 |
4 |
p. 1801-1810
|
article
|
| 18 |
Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms
|
Oliveira, Bruno L.
|
|
2012
|
19 |
4 |
p. 1537-1551
|
article
|
| 19 |
Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions
|
Sun, Yingxin
|
|
2012
|
19 |
4 |
p. 1641-1650
|
article
|
| 20 |
Interactions of selected indole derivatives with phospholipase A2: in silico and in vitro analysis
|
Dileep, Kalarickal Vijayan
|
|
2013
|
19 |
4 |
p. 1811-1817
|
article
|
| 21 |
Investigations of dipeptide structures containing pyrrolysine as N-terminal residues: a DFT study in gas and aqueous phase
|
Das, Gunajyoti
|
|
2013
|
19 |
4 |
p. 1901-1911
|
article
|
| 22 |
Mechanistic investigations of Al(OH)3 oligomerization mechanisms
|
Cheng, Xueli
|
|
2012
|
19 |
4 |
p. 1565-1572
|
article
|
| 23 |
Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study
|
Rosas-García, Victor M.
|
|
2012
|
19 |
4 |
p. 1459-1471
|
article
|
| 24 |
Microsolvation of Mg2+, Ca2+: strong influence of formal charges in hydrogen bond networks
|
Gonzalez, Juan David
|
|
2013
|
19 |
4 |
p. 1763-1777
|
article
|
| 25 |
Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis
|
Kasetti, Yoganjaneyulu
|
|
2013
|
19 |
4 |
p. 1865-1874
|
article
|
| 26 |
Probing the structural, electronic and magnetic properties of multicenter Fe2S20/−, Fe3S40/− and Fe4S40/− clusters
|
Ding, Li-Ping
|
|
2012
|
19 |
4 |
p. 1527-1536
|
article
|
| 27 |
Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors
|
Ignatyev, Igor S.
|
|
2013
|
19 |
4 |
p. 1819-1834
|
article
|
| 28 |
Rational design of the survivin/CDK4 complex by combining protein–protein docking and molecular dynamics simulations
|
Selent, Jana
|
|
2012
|
19 |
4 |
p. 1507-1514
|
article
|
| 29 |
Shape entropy’s response to molecular ionization
|
Pineda-Urbina, K.
|
|
2013
|
19 |
4 |
p. 1677-1683
|
article
|
| 30 |
Silicon–doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity
|
Bian, Ruixin
|
|
2012
|
19 |
4 |
p. 1667-1675
|
article
|
| 31 |
Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study
|
Karthika, Mylsamy
|
|
2013
|
19 |
4 |
p. 1835-1851
|
article
|
| 32 |
Structural and energetic insights into sequence-specific interaction in DNA–drug recognition: development of affinity predictor and analysis of binding selectivity
|
Ning, Jingheng
|
|
2012
|
19 |
4 |
p. 1573-1582
|
article
|
| 33 |
Study of deformation and shape recovery of NiTi nanowires under torsion
|
Wu, Cheng-Da
|
|
2013
|
19 |
4 |
p. 1883-1890
|
article
|
| 34 |
Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study
|
Ketabi, Sepideh
|
|
2012
|
19 |
4 |
p. 1605-1615
|
article
|
| 35 |
Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations
|
Nakano, Miki
|
|
2012
|
19 |
4 |
p. 1627-1639
|
article
|
| 36 |
Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process
|
Li, Yan
|
|
2012
|
19 |
4 |
p. 1651-1666
|
article
|
| 37 |
Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives
|
Jin, Ruifa
|
|
2013
|
19 |
4 |
p. 1685-1693
|
article
|
| 38 |
Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems
|
Lima, José M. M.
|
|
2013
|
19 |
4 |
p. 1727-1737
|
article
|
| 39 |
Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes
|
Wang, Wen-Yong
|
|
2013
|
19 |
4 |
p. 1779-1787
|
article
|
| 40 |
Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)2Cl2 and its new analogues Zn(DAT)2Cl2
|
Shu, Yuanjie
|
|
2012
|
19 |
4 |
p. 1583-1590
|
article
|
| 41 |
Theoretical studies on the unimolecular decomposition of nitroglycerin
|
Yan, Qingli
|
|
2012
|
19 |
4 |
p. 1617-1626
|
article
|
| 42 |
Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl)
|
Zhang, Hui
|
|
2012
|
19 |
4 |
p. 1515-1525
|
article
|
| 43 |
Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine
|
Brudnik, Katarzyna
|
|
2012
|
19 |
4 |
p. 1489-1505
|
article
|
| 44 |
Zwitterion l-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes
|
Tlahuice-Flores, Alfredo
|
|
2013
|
19 |
4 |
p. 1937-1942
|
article
|
Journal description