| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Analysis of the structure and dynamics of human serum albumin
|
Guizado, T. R. Cuya
|
|
2014
|
20 |
10 |
p. 1-13
|
article
|
| 2 |
Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors
|
Djeradi, Houria
|
|
2014
|
20 |
10 |
p. 1-9
|
article
|
| 3 |
A post-HF study on the interaction of iodine with small polyaromatic hydrocarbons
|
Sütay, Berkay
|
|
2014
|
20 |
10 |
p. 1-10
|
article
|
| 4 |
Application of 4D-QSAR studies to a series of benzothiophene analogs
|
Caldas, Giovana Baptista
|
|
2014
|
20 |
10 |
p. 1-10
|
article
|
| 5 |
Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge)
|
Jaufeerally, Naziah B.
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 6 |
Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η5-C5H5)
|
Huo, Suhong
|
|
2014
|
20 |
10 |
p. 1-9
|
article
|
| 7 |
Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin
|
Aghaee, Elham
|
|
2014
|
20 |
10 |
p. 1-13
|
article
|
| 8 |
Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters
|
Zhao, Shuang
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 9 |
Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites
|
Kossovich, Elena L.
|
|
2014
|
20 |
10 |
p. 1-7
|
article
|
| 10 |
Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics
|
Marjolin, Aude
|
|
2014
|
20 |
10 |
p. 1-7
|
article
|
| 11 |
Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study
|
Li, Leijiao
|
|
2014
|
20 |
10 |
p. 1-10
|
article
|
| 12 |
Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex
|
Zhao, Qiang
|
|
2014
|
20 |
10 |
p. 1-6
|
article
|
| 13 |
Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis
|
López, Gustavo
|
|
2014
|
20 |
10 |
p. 1-9
|
article
|
| 14 |
Molecular modeling and simulation of the human eNOS reductase domain, an enzyme involved in the release of vascular nitric oxide
|
Devika, N. T.
|
|
2014
|
20 |
10 |
p. 1-11
|
article
|
| 15 |
Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution
|
Roussel, Guillaume
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 16 |
Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine
|
Liu, Jinfeng
|
|
2014
|
20 |
10 |
p. 1-11
|
article
|
| 17 |
On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces
|
Vöhringer-Martinez, Esteban
|
|
2014
|
20 |
10 |
p. 1-7
|
article
|
| 18 |
Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode
|
Ma, Wenqiang
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 19 |
Probing the electronic structures and properties of neutral and charged arsenic sulfides [AsnS2(−1,0,+1), n = 1–6] with Gaussian-3 theory
|
Hou, Liyuan
|
|
2014
|
20 |
10 |
p. 1-12
|
article
|
| 20 |
Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study
|
Li, Peng
|
|
2014
|
20 |
10 |
p. 1-11
|
article
|
| 21 |
Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations
|
Azamat, Jafar
|
|
2014
|
20 |
10 |
p. 1-9
|
article
|
| 22 |
Structural characteristics of liquid nitromethane at the nanoscale confinement in carbon nanotubes
|
Liu, Yingzhe
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 23 |
The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study
|
Qian, Wen
|
|
2014
|
20 |
10 |
p. 1-7
|
article
|
| 24 |
Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K
|
Mishra, Bhupesh Kumar
|
|
2014
|
20 |
10 |
p. 1-7
|
article
|
| 25 |
Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors
|
Yin, Jun
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 26 |
Theoretical study of polaron binding energy in conformationally disrupted oligosilanes
|
Hanulikova, Barbora
|
|
2014
|
20 |
10 |
p. 1-9
|
article
|
| 27 |
Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT)
|
He, Piao
|
|
2014
|
20 |
10 |
p. 1-10
|
article
|
| 28 |
Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations
|
Xu, Kai
|
|
2014
|
20 |
10 |
p. 1-10
|
article
|
| 29 |
Triptan partition in model membranes
|
Wood, Irene
|
|
2014
|
20 |
10 |
p. 1-8
|
article
|
| 30 |
Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid
|
Liu, Junbo
|
|
2014
|
20 |
10 |
p. 1-10
|
article
|
| 31 |
Why strategies to control Leishmania spp. multiplication based on the use of proteinase inhibitors should consider multiple targets and not only a single enzyme
|
Alves, Carlos Roberto
|
|
2014
|
20 |
10 |
p. 1-6
|
article
|
Journal description