| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene
|
Zhang, Jing
|
|
2013
|
19 |
12 |
p. 5515-5521
|
article
|
| 2 |
A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis
|
Sang-aroon, Wichien
|
|
2013
|
19 |
12 |
p. 5501-5513
|
article
|
| 3 |
A DFT study on the thermal cracking of JP-10
|
Yue, Lei
|
|
2013
|
19 |
12 |
p. 5355-5365
|
article
|
| 4 |
An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn)
|
Ignatyev, Igor S.
|
|
2013
|
19 |
12 |
p. 5439-5444
|
article
|
| 5 |
A refined parameterization of the analytical Cd–Zn–Te bond-order potential
|
Ward, Donald K.
|
|
2013
|
19 |
12 |
p. 5469-5477
|
article
|
| 6 |
A study of the solvent effect on the morphology of RDX crystal by molecular modeling method
|
Chen, Gang
|
|
2013
|
19 |
12 |
p. 5397-5406
|
article
|
| 7 |
A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F– interactions and electrostatic potential upon 1:2 (F–:N-(Hydroxymethyl)acetamide) ternary-system formation
|
Tian, Qing-ping
|
|
2013
|
19 |
12 |
p. 5171-5185
|
article
|
| 8 |
A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism
|
Yang, Junqing
|
|
2013
|
19 |
12 |
p. 5367-5376
|
article
|
| 9 |
A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes
|
Lai, Chin Hung
|
|
2013
|
19 |
12 |
p. 5523-5532
|
article
|
| 10 |
Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities
|
Sevinçek, Resul
|
|
2013
|
19 |
12 |
p. 5327-5341
|
article
|
| 11 |
Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules
|
Qiu, Yong-Qing
|
|
2013
|
19 |
12 |
p. 5479-5487
|
article
|
| 12 |
Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects
|
Esraili, Mehdi D.
|
|
2013
|
19 |
12 |
p. 5625-5632
|
article
|
| 13 |
Coupling of mechanical and electronic properties of carbon nanotubes
|
Cristancho, Dahiyana
|
|
2013
|
19 |
12 |
p. 5237-5244
|
article
|
| 14 |
Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an aqueous phase to organic phases with different dielectric constants
|
Boda, A.
|
|
2013
|
19 |
12 |
p. 5277-5291
|
article
|
| 15 |
Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures
|
Gupta, Dinesh C.
|
|
2013
|
19 |
12 |
p. 5343-5354
|
article
|
| 16 |
Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects
|
Esrafili, Mehdi D.
|
|
2013
|
19 |
12 |
p. 5633
|
article
|
| 17 |
Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis
|
Bernardo, Carlos E. P.
|
|
2013
|
19 |
12 |
p. 5457-5467
|
article
|
| 18 |
Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study
|
Burda, Jaroslav V.
|
|
2013
|
19 |
12 |
p. 5245-5255
|
article
|
| 19 |
First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure
|
Wu, Qiong
|
|
2013
|
19 |
12 |
p. 5159-5170
|
article
|
| 20 |
From pure C36 fullerene to cagelike nanocluster: a density functional study
|
Tang, Shu-Wei
|
|
2013
|
19 |
12 |
p. 5579-5586
|
article
|
| 21 |
Highlighting a π–π interaction: a protein modeling and molecular dynamics simulation study on Anopheles gambiae glutathione S-transferase 1-2
|
Wang, Yan
|
|
2013
|
19 |
12 |
p. 5213-5223
|
article
|
| 22 |
Influence of quantum dots on the aromaticity of thiosalicylic acid
|
Guan, Qiumei
|
|
2013
|
19 |
12 |
p. 5129-5133
|
article
|
| 23 |
Insight into the molecular mechanism about lowered dihydrofolate binding affinity to dihydrofolate reductase-like 1 (DHFRL1)
|
Gao, Jian
|
|
2013
|
19 |
12 |
p. 5187-5198
|
article
|
| 24 |
In-silico screening of cancer associated mutation on PLK1 protein and its structural consequences
|
Kamaraj, Balu
|
|
2013
|
19 |
12 |
p. 5587-5599
|
article
|
| 25 |
Investigation of the binding network of IGF-I on the cavity surface of IGFBP4
|
Chen, Xin
|
|
2013
|
19 |
12 |
p. 5257-5266
|
article
|
| 26 |
Mechanisms on electrical breakdown strength increment of polyethylene by aromatic carbonyl compounds addition: a theoretical study
|
Zhang, Hui
|
|
2013
|
19 |
12 |
p. 5429-5438
|
article
|
| 27 |
Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study
|
Sun, Yingxin
|
|
2013
|
19 |
12 |
p. 5407-5422
|
article
|
| 28 |
Modeling the scavenging activity of ellagic acid and its methyl derivatives towards hydroxyl, methoxy, and nitrogen dioxide radicals
|
Tiwari, Manish Kumar
|
|
2013
|
19 |
12 |
p. 5445-5456
|
article
|
| 29 |
Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins
|
Pagadala, Nataraj S.
|
|
2013
|
19 |
12 |
p. 5225-5235
|
article
|
| 30 |
Molecular dynamics approach to investigate the coupling of the hydrophilic–lipophilic balance with the configuration distribution function in biosurfactant-based emulsions
|
Álvarez Vanegas, Melissa
|
|
2013
|
19 |
12 |
p. 5539-5543
|
article
|
| 31 |
Molecular interactions of alcohols with zeolite BEA and MOR frameworks
|
Stückenschneider, Kai
|
|
2013
|
19 |
12 |
p. 5611-5624
|
article
|
| 32 |
New insights into the stability of alkenes and alkynes, fluoro-substituted or not: a DFT, G4, QTAIM and GVB study
|
Silva de Freitas, Gutto Raffyson
|
|
2013
|
19 |
12 |
p. 5267-5276
|
article
|
| 33 |
Penta- and heteropentadienyl ligands coordinated to beryllium
|
Morales-Meza, Sharity
|
|
2013
|
19 |
12 |
p. 5153-5158
|
article
|
| 34 |
Prediction of thermodynamically reversible hydrogen storage reactions utilizing Ca–M(M = Li, Na, K)–B–H systems: a first-principles study
|
Guo, Yajuan
|
|
2013
|
19 |
12 |
p. 5135-5142
|
article
|
| 35 |
Probing the electronic structures and properties of neutral and charged arsenic sulfides (AsnS(−1,0,+1), n = 1–7) using Gaussian-3 theory
|
Yang, Jucai
|
|
2013
|
19 |
12 |
p. 5199-5211
|
article
|
| 36 |
QM-MM simulations on p53-DNA complex: a study of hot spot and rescue mutants
|
Koulgi, Shruti
|
|
2013
|
19 |
12 |
p. 5545-5559
|
article
|
| 37 |
Random sequential adsorption of trimers and hexamers
|
Cieśla, Michał
|
|
2013
|
19 |
12 |
p. 5423-5427
|
article
|
| 38 |
Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)
|
Lu, Tian
|
|
2013
|
19 |
12 |
p. 5387-5395
|
article
|
| 39 |
Some insights into the binding mechanism of the GABAA receptor: a combined docking and MM-GBSA study
|
Xie, Hong-Bo
|
|
2013
|
19 |
12 |
p. 5489-5500
|
article
|
| 40 |
Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study
|
Wang, Hong-mei
|
|
2013
|
19 |
12 |
p. 5143-5152
|
article
|
| 41 |
Stacking and hydrogen bond interactions between adenine and gallic acid
|
Lorenzo, Isidro
|
|
2013
|
19 |
12 |
p. 5293-5299
|
article
|
| 42 |
Structural analysis and molecular dynamics simulations of novel δ-endotoxin Cry1Id from Bacillus thuringiensis to pave the way for development of novel fusion proteins against insect pests of crops
|
Dehury, Budheswar
|
|
2013
|
19 |
12 |
p. 5301-5316
|
article
|
| 43 |
Structure of Patt1 human proapoptotic histone acetyltransferase
|
Jędrzejewski, Roch Paweł
|
|
2013
|
19 |
12 |
p. 5533-5538
|
article
|
| 44 |
Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes
|
Li, Huixing
|
|
2013
|
19 |
12 |
p. 5317-5325
|
article
|
| 45 |
Structures, spectroscopic and thermodynamic properties of U2On (n = 0 ∼ 2, 4) molecules: a density functional theory study
|
Li, Peng
|
|
2013
|
19 |
12 |
p. 5569-5577
|
article
|
| 46 |
(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O)
|
Zhao, Xingang
|
|
2013
|
19 |
12 |
p. 5601-5610
|
article
|
| 47 |
Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides
|
Sattayanon, Chanchai
|
|
2013
|
19 |
12 |
p. 5377-5385
|
article
|
| 48 |
Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands
|
Song, Deshou
|
|
2013
|
19 |
12 |
p. 5561-5568
|
article
|
Journal description