| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes
|
Srivastava, Anurag
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 2 |
Ab initio study of the structures and electronic states of small neutral and ionic DABCO – Arn clusters
|
Mathivon, Kevin
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 3 |
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na+: N-(Hydroxymethyl)acetamide) ternary complex
|
Feng, Guo-rui
|
|
2014
|
20 |
3 |
p. 1-12
|
article
|
| 4 |
Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex
|
Wang, Jian
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 5 |
A computational model of the glycine tautomerization reaction in aqueous solution
|
Tolosa, Santiago
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 6 |
A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide
|
Gao, Xiaozhen
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 7 |
An all-atom force field developed for Zn4O(RCO2)6 metal organic frameworks
|
Sun, Yingxin
|
|
2014
|
20 |
3 |
p. 1-15
|
article
|
| 8 |
A new AMBER-compatible force field parameter set for alkanes
|
Nikitin, Alexei M.
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 9 |
A theoretical study on ascorbic acid dissociation in water clusters
|
Demianenko, Eugeniy
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 10 |
Atomistic simulation studies of the α/β-glucoside and galactoside in anhydrous bilayers: effect of the anomeric and epimeric configurations
|
Ahmadi, Sara
|
|
2014
|
20 |
3 |
p. 1-12
|
article
|
| 11 |
Charge distribution analysis in Agnm+$$ {\mathbf{Ag}}_{\mathbf{n}}^{\mathbf{m}+} $$clusters: molecular modeling and DFT calculations
|
Milek, Theodor
|
|
2014
|
20 |
3 |
p. 1-6
|
article
|
| 12 |
3D-dynamic representation of DNA sequences
|
Wąż, Piotr
|
|
2014
|
20 |
3 |
p. 1-7
|
article
|
| 13 |
Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+
|
Rodríguez-Jeangros, Nicolás
|
|
2014
|
20 |
3 |
p. 1-12
|
article
|
| 14 |
Density functional theory study of small X-doped Mgn (X = Fe, Co, Ni, n = 1–9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties
|
Kong, Fanjie
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 15 |
Different proton transfer channels for the transformation of zwitterionic alanine–(H2O)n=2-4 to nonzwitterionic alanine–(H2O)n=2-4: a density functional theory study
|
Ojha, Animesh K.
|
|
2014
|
20 |
3 |
p. 1-11
|
article
|
| 16 |
2D-QSPR/DFT studies of aryl-substituted PNP-Cr-based catalyst systems for highly selective ethylene oligomerization
|
Tang, Siyang
|
|
2014
|
20 |
3 |
p. 1-13
|
article
|
| 17 |
Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence
|
Pillai, Chithra Neelakanda
|
|
2014
|
20 |
3 |
p. 1-14
|
article
|
| 18 |
Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7
|
Borges, Itamar
|
|
2014
|
20 |
3 |
p. 1-7
|
article
|
| 19 |
Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional investigations
|
Raja, Ishita A.
|
|
2014
|
20 |
3 |
p. 1-17
|
article
|
| 20 |
Encapsulation of sodium radio-iodide in fullerene C60
|
Valderrama, Alejandro
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 21 |
Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties
|
Aziz, Saadullah G.
|
|
2014
|
20 |
3 |
p. 1-15
|
article
|
| 22 |
Experimental and theoretical study of the mechanism of hydrolysis of substituted phenyl hexanoates catalysed by globin in the presence of surfactant
|
Ercan, Selami
|
|
2014
|
20 |
3 |
p. 1-15
|
article
|
| 23 |
First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells
|
Mohammadi, Narges
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 24 |
Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents
|
Paytakov, Guvanchmyrat
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 25 |
Homology modeling and virtual screening for antagonists of protease from yellow head virus
|
Unajak, Sasimanas
|
|
2014
|
20 |
3 |
p. 1-13
|
article
|
| 26 |
Homology modeling and virtual screening for antagonists of protease from yellow head virus
|
Unajak, Sasimanas
|
|
|
20 |
3 |
|
article
|
| 27 |
Homology modeling, molecular dynamics and atomic level interaction study of snake venom 5′ nucleotidase
|
Arafat, A. Syed Yasir
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 28 |
In pursuit of negative Fukui functions: molecules with very small band gaps
|
Echegaray, Eleonora
|
|
2014
|
20 |
3 |
p. 1-7
|
article
|
| 29 |
Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2
|
Sanz, Virginia
|
|
2014
|
20 |
3 |
p. 1-14
|
article
|
| 30 |
Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists
|
Galeazzi, Roberta
|
|
2014
|
20 |
3 |
p. 1-18
|
article
|
| 31 |
In silico analysis on structure and DNA binding mode of AtNAC1, a NAC transcription factor from Arabidopsis thaliana
|
Zhu, Qiankun
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 32 |
In silico and in vivo studies of molecular structures and mechanisms of AtPCS1 protein involved in binding arsenite and/or cadmium in plant cells
|
Nahar, Noor
|
|
2014
|
20 |
3 |
p. 1-16
|
article
|
| 33 |
Investigation of plausible mechanistic pathways in hydrogenation of η5-(C5H5)2Ta(H)=CH2: an analysis using DFT and AIM techniques
|
Neogi, Soumya Ganguly
|
|
2014
|
20 |
3 |
p. 1-7
|
article
|
| 34 |
Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis
|
Goyal, Sukriti
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 35 |
Nanomechanics of β-rich proteins related to neuronal disorders studied by AFM, all-atom and coarse-grained MD methods
|
Mikulska, Karolina
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 36 |
Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand
|
Silva, Adilson Luís Pereira
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 37 |
Quantum chemical investigations of the water exchange mechanism on [AlIII(H2O)5(L)]2+ as a function of the donor strength of the anionic L
|
Alzoubi, Basam M.
|
|
2014
|
20 |
3 |
p. 1-11
|
article
|
| 38 |
Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes
|
Jin, Ruifa
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 39 |
Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study
|
Lv, Cun-Qin
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 40 |
ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride
|
Zhang, Zhiqiang
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 41 |
Scytonin, a novel cyanobacterial photoprotective pigment: calculations of Raman spectroscopic biosignatures
|
Varnali, Tereza
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 42 |
Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes
|
Wick, Christian R.
|
|
2014
|
20 |
3 |
p. 1-6
|
article
|
| 43 |
Sequence and 3D structure based analysis of TNT degrading proteins in Arabidopsis thaliana
|
Bhattacherjee, Amrita
|
|
2014
|
20 |
3 |
p. 1-9
|
article
|
| 44 |
Small cobalt clusters encapsulated inside Si30C30 nanocages: electronic and magnetic properties
|
Javan, Masoud Bezi
|
|
2014
|
20 |
3 |
p. 1-13
|
article
|
| 45 |
Steered molecular dynamics identifies critical residues of the Nodamura virus B2 suppressor of RNAi
|
Allen, William J.
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 46 |
Stereodynamic study of the reaction H(2S) + ClO(2Π) → HO(2Π) + Cl(2P) via quasi-classical trajectory calculations
|
Huang, Yanru
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 47 |
Stimulation of N−glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair
|
Chen, Ze-qin
|
|
2014
|
20 |
3 |
p. 1-11
|
article
|
| 48 |
Targeted studies on the interaction of nicotine and morin molecules with amyloid β-protein
|
Boopathi, Subramaniam
|
|
2014
|
20 |
3 |
p. 1-15
|
article
|
| 49 |
The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine–cytosine base pairs in Watson–Crick and Hoogsteen configurations
|
Bende, Attila
|
|
2014
|
20 |
3 |
p. 1-12
|
article
|
| 50 |
Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C2H2 and C2H4
|
Xiao, Bo
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 51 |
Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO2(110) rutile surface
|
Nieto-López, Israel
|
|
2014
|
20 |
3 |
p. 1-4
|
article
|
| 52 |
Theoretical study of the ring expansion reaction mechanism of cyclopropenylidene with azetidine
|
Tan, Xiaojun
|
|
2014
|
20 |
3 |
p. 1-7
|
article
|
| 53 |
Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis
|
Junqueira, Georgia M. A.
|
|
2014
|
20 |
3 |
p. 1-8
|
article
|
| 54 |
The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity
|
Dral, Pavlo O.
|
|
2014
|
20 |
3 |
p. 1-5
|
article
|
| 55 |
The X∙∙∙Au interactions in the CF3X (X = Cl, Br) ∙∙∙Aun (n = 2, 3, and 4) complexes
|
Zhao, Qiang
|
|
2014
|
20 |
3 |
p. 1-5
|
article
|
| 56 |
UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+
|
Chantzis, Agisilaos
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 57 |
Virtual screening of potential inhibitors from TCM for the CPSF30 binding site on the NS1A protein of influenza A virus
|
Ai, Haixin
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
| 58 |
Water-mediated potassium acetate intercalation in kaolinite as revealed by molecular simulation
|
Ható, Zoltán
|
|
2014
|
20 |
3 |
p. 1-10
|
article
|
Journal description