| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio analysis on the interaction of CO2 binding to peracetated D-glucopyranose
|
Honghong, Chang
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 2 |
Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor
|
Mizushima, Tatsuroh
|
|
2014
|
20 |
6 |
p. 1-11
|
article
|
| 3 |
A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers
|
Kayi, Hakan
|
|
2014
|
20 |
6 |
p. 1-7
|
article
|
| 4 |
Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water
|
Qi, Yuanyuan
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 5 |
All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum
|
Khrenova, Maria G.
|
|
2014
|
20 |
6 |
p. 1-6
|
article
|
| 6 |
AllerTOP v.2—a server for in silico prediction of allergens
|
Dimitrov, Ivan
|
|
2014
|
20 |
6 |
p. 1-6
|
article
|
| 7 |
Analyses of cobalt–ligand and potassium–ligand bond lengths in metalloproteins: trends and patterns
|
Brás, Natércia F.
|
|
2014
|
20 |
6 |
p. 1-14
|
article
|
| 8 |
An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base
|
Demir, Serkan
|
|
2014
|
20 |
6 |
p. 1-7
|
article
|
| 9 |
Aromaticity of azines through dyotropic double hydrogen transfer reaction
|
Maria,
|
|
2014
|
20 |
6 |
p. 1-8
|
article
|
| 10 |
A study of interaction potentials for H2 adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions
|
Lerario, Marco
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 11 |
Atom-based 3D-QSAR, molecular docking and molecular dynamics simulation assessment of inhibitors for thyroid hormone receptor α and β
|
Gupta, Manish Kumar
|
|
2014
|
20 |
6 |
p. 1-19
|
article
|
| 12 |
CdS nanoclusters doped with divalent atoms
|
Jimenez-Izal, Elisa
|
|
2014
|
20 |
6 |
p. 1-12
|
article
|
| 13 |
Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds
|
Torrens, Francisco
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 14 |
CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations
|
Reimers, Walter G.
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 15 |
Computational evaluation of factors governing catalytic 2-keto acid decarboxylation
|
Wu, Di
|
|
2014
|
20 |
6 |
p. 1-13
|
article
|
| 16 |
Computational screening of oxetane monomers for novel hydroxy terminated polyethers
|
Sarangapani, Radhakrishnan
|
|
2014
|
20 |
6 |
p. 1-8
|
article
|
| 17 |
Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product
|
Grand, André
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 18 |
Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations
|
Quesada-Moreno, María Mar
|
|
2014
|
20 |
6 |
p. 1-15
|
article
|
| 19 |
DFT and MD study of the divalent-cation-mediated interaction of ochratoxin A with DNA nucleosides
|
Motyčka, Jozef
|
|
2014
|
20 |
6 |
p. 1-7
|
article
|
| 20 |
DFT investigation of the mismatched base pairs (T-Hg-T)3, (U-Hg-U)3, d(T-Hg-T)2, and d(U-Hg-U)2
|
Marino, Tiziana
|
|
2014
|
20 |
6 |
p. 1-5
|
article
|
| 21 |
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach
|
Mikulskis, Paulius
|
|
2014
|
20 |
6 |
p. 1-11
|
article
|
| 22 |
Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid
|
Olmo, Lourdes del
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 23 |
Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide
|
Ji, Jiannan
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 24 |
Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations
|
Liu, Yuan
|
|
2014
|
20 |
6 |
p. 1-8
|
article
|
| 25 |
Franck–Condon factors using supervised artificial neural networks. I. The CF+ cation
|
Sandoval, Lourdes
|
|
2014
|
20 |
6 |
p. 1-4
|
article
|
| 26 |
Geometric consequences of electron delocalization for adenine tautomers in aqueous solution
|
Raczyńska, Ewa D.
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 27 |
Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I)
|
Esrafili, Mehdi D.
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 28 |
Interaction of β-cyclodextrin as catalyst with acetophenone in asymmetric reaction: a theoretical survey
|
Wan, Yali
|
|
2014
|
20 |
6 |
p. 1-7
|
article
|
| 29 |
Intermediate electrostatic field for the elongation method
|
Kuźniarowicz, Piotr
|
|
2014
|
20 |
6 |
p. 1-8
|
article
|
| 30 |
Mechanistic details for anthraniloyl transfer in PqsD: the initial step in HHQ biosynthesis
|
Hutter, Michael C.
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 31 |
Mechanistic exploration of the catalytic cycles for the CO oxidation by O2 over FeO1–3 application of the energetic span model
|
Wang, Huan-Jiang
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 32 |
Menshutkin reaction between DABCO and benzyfluoride/fluorodiphenylmethane: a mechanistic study
|
Singh, Amritpal
|
|
2014
|
20 |
6 |
p. 1-6
|
article
|
| 33 |
Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study
|
El-Shishtawy, Reda M.
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 34 |
Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite
|
Yan, KeFeng
|
|
2014
|
20 |
6 |
p. 1-11
|
article
|
| 35 |
Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush
|
Wang, Hua
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 36 |
Mutatomics analysis of the systematic thermostability profile of Bacillus subtilis lipase A
|
Tian, Feifei
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 37 |
NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one
|
Dubrovay, Zsófia
|
|
2014
|
20 |
6 |
p. 1-7
|
article
|
| 38 |
On the large σ-hyperconjugation in alkanes and alkenes
|
Wu, Judy I-Chia
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 39 |
On the origin of internal rotation in ammonia borane
|
Parafiniuk, Monika
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 40 |
Performance of four different force fields for simulations of dipeptide conformations: GlyGly, GlyGly−, GlyGly · Cl−, GlyGly · Na+ and GlyGly · (H2O)2
|
Dong, Chen
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 41 |
Quantum chemical study of atmospheric aggregates: HCl•HNO3•H2SO4
|
Verdes, Marian
|
|
2014
|
20 |
6 |
p. 1-19
|
article
|
| 42 |
Quartic canonical force field in curvilinear internal coordinates for XY3 (D3h) molecules. The case of the BH3 molecule
|
Ródenas, Consuelo Rosales
|
|
2014
|
20 |
6 |
p. 1-12
|
article
|
| 43 |
Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase
|
Begum, Samiyara
|
|
2014
|
20 |
6 |
p. 1-11
|
article
|
| 44 |
Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study
|
Elkechai, Aziz
|
|
2014
|
20 |
6 |
p. 1-11
|
article
|
| 45 |
REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain
|
Jani, Vinod
|
|
2014
|
20 |
6 |
p. 1-14
|
article
|
| 46 |
Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands
|
Yao, Jun
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 47 |
Structures of TraI in solution
|
Clark, Nicholas J.
|
|
2014
|
20 |
6 |
p. 1-14
|
article
|
| 48 |
Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives
|
Vega-Teijido, Mauricio Angel
|
|
2014
|
20 |
6 |
p. 1-14
|
article
|
| 49 |
Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride (h-BN) sheet with nitrogen vacancies by NO2 molecules
|
Feng, Jing-wen
|
|
2014
|
20 |
6 |
p. 1-7
|
article
|
| 50 |
Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO)
|
Wang, Tianyi
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 51 |
Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions
|
Mach, Pavel
|
|
2014
|
20 |
6 |
p. 1-16
|
article
|
| 52 |
Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag)
|
Chen, Xuan
|
|
2014
|
20 |
6 |
p. 1-10
|
article
|
| 53 |
Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates
|
Larabi, Rezika
|
|
2014
|
20 |
6 |
p. 1-9
|
article
|
| 54 |
Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane
|
Profeta, Mariela Inés
|
|
2014
|
20 |
6 |
p. 1-12
|
article
|
| 55 |
Virtual screening of traditional Chinese medicine (TCM) database: identification of fragment-like lead molecules for filariasis target asparaginyl-tRNA synthetase
|
Arya, Hemant
|
|
2014
|
20 |
6 |
p. 1-13
|
article
|
Journal description