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  Subjects -> CHEMISTRY (Total: 844 journals)
    - ANALYTICAL CHEMISTRY (48 journals)
    - CHEMISTRY (597 journals)
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CHEMISTRY (597 journals)            First | 1 2 3 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
Jurnal Teknologi Informasi     Open Access   (Followers: 2)
Karbala International Journal of Modern Science     Open Access   (Followers: 3)
Kinetics and Catalysis     Hybrid Journal   (Followers: 3)
Korea-Australia Rheology Journal     Hybrid Journal  
Langmuir     Full-text available via subscription   (Followers: 51)
Latvian Journal of Chemistry     Open Access   (Followers: 1)
Lebensmittelchemie     Hybrid Journal   (Followers: 1)
Lipid Insights     Open Access  
Luminescence     Hybrid Journal   (Followers: 3)
Macromolecular Materials & Engineering     Hybrid Journal   (Followers: 5)
Macromolecular Rapid Communications     Hybrid Journal   (Followers: 7)
Macromolecular Research     Hybrid Journal   (Followers: 1)
Macromolecular Symposia     Hybrid Journal   (Followers: 2)
Macromolecular Theory and Simulations     Hybrid Journal   (Followers: 2)
Macromolecules     Full-text available via subscription   (Followers: 40)
Maghrebian Journal of Pure and Applied Science     Full-text available via subscription  
Magnetic Resonance in Chemistry     Hybrid Journal   (Followers: 10)
Magnetochemistry     Open Access  
Marine Chemistry     Hybrid Journal   (Followers: 6)
Marine Drugs     Open Access   (Followers: 4)
MATEC Web of Conferences     Open Access   (Followers: 5)
Materials Characterization     Hybrid Journal   (Followers: 32)
Materials Horizons     Full-text available via subscription   (Followers: 1)
Materials Research Bulletin     Hybrid Journal   (Followers: 24)
Materials Science Monographs     Full-text available via subscription   (Followers: 1)
Materials Science-Poland     Open Access  
Materials Sciences and Applications     Open Access   (Followers: 3)
MedChemComm     Full-text available via subscription   (Followers: 7)
Medicinal Chemistry Research     Hybrid Journal   (Followers: 15)
Metallography, Microstructure, and Analysis     Hybrid Journal   (Followers: 2)
Metallomics     Full-text available via subscription  
Micro and Nano Systems Letters     Open Access   (Followers: 5)
Microchimica Acta     Hybrid Journal   (Followers: 2)
Microporous and Mesoporous Materials     Hybrid Journal   (Followers: 6)
Modern Chemistry & Applications     Open Access  
Modern Research in Catalysis     Open Access   (Followers: 1)
Molbank     Open Access   (Followers: 1)
Molecular Astrophysics     Full-text available via subscription  
Molecules     Open Access   (Followers: 5)
Molecules and Cells     Hybrid Journal   (Followers: 2)
Monatshefte für Chemie - Chemical Monthly     Hybrid Journal   (Followers: 5)
Mongolian Journal of Chemistry     Open Access  
Moscow University Chemistry Bulletin     Hybrid Journal   (Followers: 1)
MRS Bulletin     Full-text available via subscription   (Followers: 4)
MRS Online Proceedings     Full-text available via subscription   (Followers: 1)
Nachrichten aus der Chemie     Hybrid Journal   (Followers: 17)
Nano Convergence     Open Access  
Nano Reviews & Experiments     Open Access   (Followers: 13)
Nanocontainers     Open Access  
Nanomaterials and the Environment     Open Access  
Nanoscale     Full-text available via subscription   (Followers: 16)
Nanoscale Research Letters     Open Access   (Followers: 3)
Nanoscience and Nanotechnology Letters     Full-text available via subscription   (Followers: 19)
Nanospectroscopy     Open Access   (Followers: 1)
Natural Product Reports     Full-text available via subscription   (Followers: 8)
Natural Products Chemistry & Research     Open Access  
Natural Products Journal     Hybrid Journal  
Natural Science     Open Access   (Followers: 10)
Nature Chemistry     Full-text available via subscription   (Followers: 76)
Nature Protocols     Full-text available via subscription   (Followers: 62)
New Journal of Chemistry     Full-text available via subscription   (Followers: 23)
Nitric Oxide     Hybrid Journal  
Nova Biotechnologica et Chimica     Open Access  
Nukleonika : International Journal of Nuclear Research     Open Access   (Followers: 2)
Open Chemistry     Open Access   (Followers: 8)
Open Journal of Composite Materials     Open Access   (Followers: 17)
Open Journal of Inorganic Non-metallic Materials     Open Access   (Followers: 3)
Open Journal of Medicinal Chemistry     Open Access   (Followers: 3)
Open Journal of Polymer Chemistry     Open Access   (Followers: 10)
Open Journal of Synthesis Theory and Applications     Open Access   (Followers: 1)
Orbital - The Electronic Journal of Chemistry     Open Access   (Followers: 2)
Organic & Biomolecular Chemistry     Full-text available via subscription   (Followers: 89)
Organometallics     Full-text available via subscription   (Followers: 17)
Organosulfur Chemistry     Full-text available via subscription   (Followers: 1)
Oxidation of Metals     Hybrid Journal   (Followers: 19)
Peptidomics     Open Access  
Pharmaceuticals     Open Access   (Followers: 5)
Pharmaceutics     Open Access   (Followers: 4)
Phosphorus, Sulfur, and Silicon and the Related Elements     Hybrid Journal   (Followers: 3)
Photochemistry and Photobiology     Hybrid Journal   (Followers: 1)
Physical Sciences Reviews     Full-text available via subscription  
Physics and Materials Chemistry     Open Access   (Followers: 1)
Phytochemistry     Hybrid Journal   (Followers: 6)
Phytochemistry Letters     Full-text available via subscription   (Followers: 4)
Plasma Chemistry and Plasma Processing     Hybrid Journal   (Followers: 4)
Polímeros : Ciência e Tecnologia     Open Access  
Polycyclic Aromatic Compounds     Hybrid Journal  
Polyhedron     Hybrid Journal   (Followers: 4)
Polymer Chemistry     Full-text available via subscription   (Followers: 20)
Polymer Degradation and Stability     Hybrid Journal   (Followers: 25)
Polymer Engineering & Science     Hybrid Journal   (Followers: 14)
Polymer Reviews     Hybrid Journal   (Followers: 34)
Polymer Science Series D     Hybrid Journal   (Followers: 3)
Polymer Testing     Hybrid Journal   (Followers: 60)
Polymer-Plastics Technology and Engineering     Hybrid Journal   (Followers: 5)
Polymers     Open Access   (Followers: 12)
Postdoc Journal : Journal of Postdoctoral Research     Open Access  
Procedia Chemistry     Open Access  
Proceedings in Radiochemistry     Open Access   (Followers: 1)
Proceedings of the Combustion Institute     Full-text available via subscription   (Followers: 6)
Processes     Open Access  
Progress in Heterocyclic Chemistry     Full-text available via subscription  
Progress in Lipid Research     Hybrid Journal   (Followers: 3)
Progress in Organic Coatings     Hybrid Journal   (Followers: 7)
Progress in Polymer Science     Full-text available via subscription   (Followers: 32)
Progress in Reaction Kinetics and Mechanism     Full-text available via subscription   (Followers: 2)
Progress in Solid State Chemistry     Full-text available via subscription   (Followers: 3)
Progress in Surface Science     Full-text available via subscription   (Followers: 3)
Protein Science     Hybrid Journal   (Followers: 44)
Pure and Applied Chemistry     Full-text available via subscription   (Followers: 7)
Química Nova     Open Access  
Quimica Viva     Open Access  
Radiochemistry     Hybrid Journal   (Followers: 3)
Rapid Communications in Mass Spectrometry     Hybrid Journal   (Followers: 31)
Reaction Kinetics, Mechanisms and Catalysis     Hybrid Journal   (Followers: 1)
Recent Advances in Phytochemistry     Full-text available via subscription   (Followers: 3)
Recent Patents on Catalysis     Full-text available via subscription  
Recent Patents on Corrosion Science     Full-text available via subscription   (Followers: 2)
Recyclable Catalysis     Open Access   (Followers: 1)
Reports in Theoretical Chemistry     Open Access  
Research and Reports in Medicinal Chemistry     Open Access   (Followers: 4)
Research Journal of Phytochemistry     Open Access   (Followers: 3)
Review Journal of Chemistry     Hybrid Journal   (Followers: 1)
Reviews in Chemical Engineering     Hybrid Journal   (Followers: 5)
Reviews in Mineralogy and Geochemistry     Full-text available via subscription   (Followers: 2)
Reviews of Adhesion and Adhesives     Full-text available via subscription  
Revista CENIC. Ciencias Quimicas     Open Access   (Followers: 2)
Revista Ciências Exatas e Naturais : RECEN     Open Access  
Revista de Ciencia y Tecnología     Open Access  
Revista de la Societat Catalana de Química     Open Access  
Revista ION     Open Access  
Revista Química : ciência, tecnologia e sociedade     Open Access  
RSC Advances     Open Access   (Followers: 27)
Rubber Chemistry and Technology     Full-text available via subscription   (Followers: 2)
Russian Chemical Reviews     Full-text available via subscription   (Followers: 6)
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 2)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal  
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Science China Chemistry     Hybrid Journal   (Followers: 4)
Scientific Journal of Frontier Chemical Development     Open Access  
Scientific Reports     Open Access   (Followers: 41)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 15)
Separation & Purification Reviews     Hybrid Journal   (Followers: 8)
Separation Science and Technology     Hybrid Journal   (Followers: 12)
Separations     Open Access   (Followers: 6)
Silicon Chemistry     Hybrid Journal   (Followers: 2)
Smart Materials Research     Open Access   (Followers: 6)
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solid State Communications     Hybrid Journal   (Followers: 6)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 7)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 10)
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 17)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 17)
Spectroscopy and Spectral Analysis     Full-text available via subscription  
Starch / Staerke     Hybrid Journal   (Followers: 4)
Steel Research International     Hybrid Journal   (Followers: 25)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Studies in Natural Products Chemistry     Full-text available via subscription   (Followers: 3)
Sugar Series     Full-text available via subscription   (Followers: 4)
Supramolecular Chemistry     Hybrid Journal   (Followers: 4)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 20)
Surface Science Reports     Full-text available via subscription   (Followers: 15)
Sustainable Chemical Processes     Open Access   (Followers: 2)
Sustainable Chemistry and Pharmacy     Full-text available via subscription  
Synfacts     Hybrid Journal   (Followers: 4)
Synlett     Hybrid Journal   (Followers: 62)
Synthesis     Hybrid Journal   (Followers: 100)
Talanta     Hybrid Journal   (Followers: 15)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 105)
Tetrahedron Letters     Hybrid Journal   (Followers: 113)
Tetrahedron: Asymmetry     Hybrid Journal   (Followers: 34)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access   (Followers: 3)
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 3)
The Enzymes     Full-text available via subscription   (Followers: 2)
The Protein Journal     Hybrid Journal   (Followers: 12)
Theoretical and Computational Chemistry     Full-text available via subscription   (Followers: 8)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 4)
Thermochimica Acta     Hybrid Journal   (Followers: 16)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Toxicology International     Open Access   (Followers: 4)
Toxicology Research     Partially Free   (Followers: 6)
Transition Metal Chemistry     Hybrid Journal   (Followers: 3)
Turkish Journal of Biochemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 3)
Universal Journal of Chemistry     Open Access  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 4)
World Journal of Chemical Education     Open Access   (Followers: 1)
X-Ray Spectrometry     Hybrid Journal   (Followers: 9)
Zeitschrift für Naturforschung B : A Journal of Chemical Sciences     Open Access   (Followers: 1)

  First | 1 2 3 | Last

Journal Cover Journal of Theoretical and Computational Chemistry
  [SJR: 0.251]   [H-I: 19]   [8 followers]  Follow
    
   Hybrid Journal Hybrid journal (It can contain Open Access articles)
   ISSN (Print) 0219-6336 - ISSN (Online) 1793-6888
   Published by World Scientific Homepage  [118 journals]
  • Effect of substitution on the optoelectronic properties of dyes for
           DSSC. A DFT approach
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The present work aims at a better and deeper insight into the forces that govern the intramolecular charge transfer (ICT) and photo injection processes in dyes for dye sensitized solar cells (DSSC). The geometry, electronic structure, electron density distribution, and absorption spectra, for a selected donor-[math]-acceptor (D-[math]-A) dye for DSSC were computed and analyzed at a high level of DFT theory. The coplanar geometry of the studied dye (D1) indicates a strong conjugation which facilitates ICT. NBO analyses reveal that this ICT amounts to 0.8e, which is localized on the acceptor and anchoring groups resulting in a marked total delocalization interaction energy. The origin of this stabilization is two-fold; first the [math]-charge transfer (CT) interaction from donor to acceptor orbitals and the hyperconjugative interactions involving Rydberg states. The effect of fluorine substituents, in the [math]-spacer, on the quantum efficiency of DSSCs was investigated. Gibb’s free energy values, redox potentials, excited state life time, non-linear optical properties (NLO) and driving forces for D1 and its fluorinated derivatives were computed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-02-24T10:35:13Z
      DOI: 10.1142/S0219633617500183
       
  • Modeling of some physicochemical properties in the liquid Au–Bi–Sn
           alloys relevant for Pb-free soldering
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this paper, some geometrical models such as Kohler, Muggianu, Toop, and Hillert have been used to estimate the molar volume of Au–Bi–Sn ternary systems based on the data of sub-binary systems over a wide temperature range (673–973[math]K). The density of Au–Bi–Sn alloys was calculated from the calculated molar volume and using theoretical equation along three cross-sections [math]/[math]/2, 1/1 and 2/1. In addition, the viscosity of Au–Bi–Sn alloys was calculated by using Seetharaman–Sichen equation over a wide temperature range (673–1273[math]K). The density of these alloys show linear dependence on temperature for all investigated compositions, while the molar volumes increase with increasing temperature and Sn compositions. The results show, as a function of temperature, that the increase in concentration of tin influences the viscosity of the Au–Bi–Sn alloys. The calculated values of density of Au–Bi–Sn alloys are compared with the experimental values reported in the literature, and a good agreement was observed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-02-10T06:27:19Z
      DOI: 10.1142/S0219633617500158
       
  • A logarithmic informational temperature scale as a criterion to classify
           molecular systems
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this work, we applied a definition of informational energy and informational temperature using 1865 molecules and showed that such definitions can classify molecules with similar chemical properties such as hardness, softness and chemical potential.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-02-10T06:27:18Z
      DOI: 10.1142/S021963361750016X
       
  • Multi-step modeling of liquid crystals using ab initio molecular packing
           and hybrid quantum mechanics/molecular mechanics simulations
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A density functional theory (DFT) based multi-step simulation method is used to characterize the detailed molecular structure and inter/intra- molecular interactions of two benchmark liquid crystals (LC) 5CB, 8CB and a novel tri-biphenyl ring bent core LC material. The method uses hybrid DFT at the B3LYP/6-31G* level to obtain molecular structure and Raman data. These results are fed to a crystal packing simulation to find possible crystal structures. A pico-second quantum mechanics/molecular mechanics (QM/MM) simulation model is built for the selected structures with lower overall energy as well as optimal density. The stabilized crystal structures are then extended into a super cell, heated and simulated using a mixed force field and nano-second molecular dynamics (MD). The described simulation process sequence provides predictions of molecular Raman spectrum, LC density, isotropic depolarization ratio, ratio of differential polarizability, order parameters, molecular structures, and rotating Raman spectrum of the different mesophases. The Raman spectra, order parameters and depolarization ratios all agree well with existing experimental and previous simulation results. The study of the novel tri-biphenyl ring bent core LC system shows that the ratio of differential polarizability depends on intra-molecular interactions. The findings presented in this manuscript contribute to the on-going efforts to establish links between LC molecular structures and their properties, including optical behavior.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-26T09:19:48Z
      DOI: 10.1142/S0219633617500122
       
  • Prediction of the maximum nonseizure load of lubricant additives
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Lubricating additives can improve the lubricant performance of base oil in reducing friction and wear and minimizing loss of energy. It is of great significance to study the relationship between chemical structures and lubrication properties of lubricant additives. This paper reports a quantitative structure–property relationship (QSPR) model of the maximum nonseizure loads ([math]) of 79 lubricant additives by applying artificial neural network (ANN) based on the algorithm of backward propagation of errors. Six molecular descriptors appearing in the multiple linear regression (MLR) model were used as vectors to develop the ANN model. The optimal condition of ANN with network structure of [6-4-1] was obtained by adjusting various parameters by trial-and-error. The root-mean-square (rms) errors from ANN model are [math] ([math]) for the training set and [math] ([math]) for the test set, which are superior to the MLR results of [math] ([math]) for the training set and [math] ([math]) for the test set. Compared to the existing model for [math], our model has better statistical quality. The results indicate that our ANN model can be applied to predict the [math] values for lubricant additives.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-26T09:19:48Z
      DOI: 10.1142/S0219633617500146
       
  • Computational study on favipiravir adsorption onto undoped- and
           silicon-decorated C60 fullerenes
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Adsorption and interaction mechanisms of fullerene-based complex systems for possible drug delivery vehicles have been at the center of increasing attention. In the scope of this work, the interaction mechanism between an important antiviral drug favipiravir and silicon-doped/undoped C60 fullerenes have been investigated using density functional theory (DFT). Calculations were carried out in both gas phase and water media to see the possible solvent effects. The effect of adsorption of the favipiravir on the SiC59 fullerene system and the nature of interaction were examined by analyzing the band shifts in the carbonyl stretching vibrations and natural bond orbital (NBO) properties of the examined complexes. Some important structural and electronic properties were reported and discussed as well. It was observed that doping the C60 fullerene nanocages with silicon atom enhanced the adsorption mechanism and calculations performed in water media gave rise to more stable complexes for silicon-doped systems compared to the results obtained for the gas phase. Results and parameters found in the present search reveal further insights into the drug delivery systems.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-26T09:19:47Z
      DOI: 10.1142/S0219633617500110
       
  • Theoretical investigation on the photocatalytic activity of the Au/G-C3N4
           monolayer
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Two-dimensional optical catalysis materials have a wonderful potential application. Here, a new two-dimensional material consisting of the supported single-atom Au on a graphite carbon nitride (g-C3N[math] single layer has been designed and its electronic and optical properties have been characterized by density functional calculations. The bandgap of 1.82[math]eV calculated by the hybrid functional HSE06 shows that the Au/g-C3N4 is an indirect semiconductor, and the electron can easily be excited from the single-atom Au to the bottom of the conduction band. This material therefore has relatively strong optical properties in the visible region. Moreover, the process of Au insertion into the cavity of g-C3N4 single layer is energy-favorable. This work may provide insights and a new avenue for fabricating supported Au catalysts with high stability.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-26T09:19:47Z
      DOI: 10.1142/S0219633617500134
       
  • Al-doped graphene as an effective adsorber for some toxic derivatives of
           aromatic hydrocarbons
    • Authors: Min Ji, Xinlu Cheng, Weidong Wu
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The density functional theory (DFT) was used to investigate some toxic derivatives of aromatic hydrocarbons adsorption on perfect graphene (pG) and graphene-doped with B/Al/Ga (BG/AlG/GaG). And the parallel and vertical adsorptions were considered for the position relation between the adsorbent and adsorbate. The adsorption energy, adsorption distance, charge transfer and density of states (DOS) were discussed in optimized structures. The greater adsorption energy, shorter adsorption distance and more charge transfer were found in AlG by studying the four kinds of molecules (phenol/m-cresol/PCP/p-NP) adsorption on pG/BG/AlG/GaG. Then, 10 derivatives adsorption on AlG were reported, and the adsorption energy increased in the order of pentachlorophenol [math] 2,4,6-trichlorophenol [math] 2,4-dichlorophenol [math] p-cresol [math] m-cresol [math] phenol [math] o-chlorophenol [math] o-cresol [math] 2,4,6-trintrotoluene [math] para-nitrophenol. The interaction between these derivatives and the substrate was chemisorption for AlG and physisorption for pG. The oxygen atom in nitro group was more closer to the substrate than in hydroxyl group about optimized structures.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-25T08:46:31Z
      DOI: 10.1142/S0219633617500043
       
  • Theoretical investigation of the adsorption behaviors of CO and CO2
           molecules on the nitrogen-doped TiO2 anatase nanoparticles: Insights from
           DFT computations
    • Authors: Amirali Abbasi, Jaber Jahanbin Sardroodi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Over the past years, an interest has arisen in resolving the problems of the increased carbon monoxide and carbon dioxide emissions, leading to the serious air pollution and many detrimental effects. A convenient solution would be a process that could utilize metal oxide nanoparticles such as TiO2 to control the concentration of atmospheric pollutants. The chemisorption of CO and CO2 molecules over the semiconductor titanium dioxide (TiO[math] is such a process. In this way, density functional theory (DFT) calculations were performed to investigate CO and CO2 adsorptions on undoped and N-doped TiO2 anatase nanoparticles. The supercell approach is conducted to construct the considered nanoparticles and the adsorption of COx molecule was simulated by use of these chosen nanoparticles. By including van der Waals (vdW) interactions between COx molecule and TiO2 nanoparticle, we found that both CO and CO2 molecules can bind strongly to the N-doped nanoparticles. The adsorption on the five-fold coordinated titanium site of TiO2 nanoparticles including the bond lengths, bond angles, adsorption energies, density of states (DOSs), Mulliken population analysis and molecular orbitals has been broadly studied in this work. Based on the obtained results, it can be concluded that the adsorption on the N-doped nanoparticle is more energetically favorable than the adsorption on the pristine one, representing the higher tendency of N-doped nanoparticles for COx detention, compared to the undoped ones. Therefore, the results indicate that the N-doped TiO2 would be an ideal COx gas sensor in the environment.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-25T08:46:30Z
      DOI: 10.1142/S0219633617500055
       
  • Gas-phase COS activation by U+: Reaction mechanisms and bonding analysis
    • Authors: Lidan Zhang, Jiguang Du, Gang Jiang
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Density functional theory (DFT) calculations were used to investigate the gas phase reaction of U[math] with COS to produce US[math]CO and UO[math]CS. It is shown that the two reactions are exothermic and the formation of UO[math]CS has the lower energy barrier which agrees with the experimental result that UO[math] is the main product. The reaction mechanisms and the potential energy profiles (CPEPs) considering different spin states were presented in detail. Diverse analyses including atoms in molecules, natural bond orbital were used to study the bonding properties of all the involved species.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-17T11:31:38Z
      DOI: 10.1142/S0219633617500109
       
  • Pathways of NO adsorption on Si(100)[math] by van der Waals corrected DFT
    • Authors: Marilena Carbone
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In the current study, the NO adsorption on the Si(100) surface was investigated by DFT including van der Waals forces (vdW). Stable molecular and dissociative configurations were found and compared to previous studies. Furthermore, additional states were investigated where NO adsorbs across dimers. The transformation of NO from molecular adsorbate into a dissociated adsorbate migrated into the subsurface was investigated by nudged elastic band. Several pathways were explored, either multi-staged, or direct from molecular into subsurface migrated configurations, both including and excluding vdW forces. The energy barriers of the single steps of multi-staged pathways never exceed 0.15[math]eV and are, in general, smaller when NO is adsorbed across dimers rather than bridged on a single dimer and when including vdW. Furthermore, the oxygen-bridged configurations are kinetically more accessible than the nitrogen-bridged ones.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-10T06:29:17Z
      DOI: 10.1142/S0219633617500092
       
  • A DFT study on the geometry, tautomerism and noncovalent interactions of
           the Mepivacaine drug with the pristine SWCNT and –COOH functionalized
           SWCNT
    • Authors: S. Ali Beyramabadi, Tina Khadivjam, Atoosa Gonabadi, Ali Morsali, Azar Gharib, Maryam Khashi, Mahdi Khorsandi-Chenarboo
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The Mepivacaine drug is used as a local anesthetic in dentistry, which could exist as three different tautomers. Herein, geometry, energy behavior as well as tautomerization of these tautomers have been investigated by employing density functional theory (DFT) and considering the solvent effects with the polarizable continuum model (PCM) model. The most stable tautomer of the Mepivacaine has a carbonyl and an –NH amine groups in its structure. The frontier orbitals and the energy gap of the molecule have been computed using the natural bond orbital analysis (NBO). Also, the armchair (5,5) single wall carbon nanotube (SWCNT) was used for investigation of the noncovalent interactions of the Mepivacaine molecule with the pristine SWCNT and the –COOH functionalized SWCNT in several forms. Geometries of the possible forms have been optimized. The most stable form for noncovalent interactions of the drug with each of the pristine and functionalized SWCNTs have been determined. The intermolecular H-bonds have essential role in energy behavior of the noncovalent interactions between the Mepivacaine drug and the investigated SWCNTs.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-10T06:29:17Z
      DOI: 10.1142/S0219633617500080
       
  • Evolution of the interaction between C20 cage and Cr(CO)5: A solvent
           effect, QTAIM and EDA investigation
    • Authors: Reza Ghiasi, Nasrin Sadeghi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      This study used mpw1pw91 quantum chemical calculations in gas and solution phases to clarify the interaction between C20 and Cr(CO)5 fragment. It also sought to clarify the effects of solvent polarity on dipole moment, structural parameters, and frontier orbital energies of the complex. Energy decomposition analysis (EDA) was applied to analyze the bonding interaction between the C20 and Cr(CO)5 fragment. Percentage composition in terms of the defined groups of frontier orbitals for the complex was evaluated to characterize the metal–ligand bonds. The Cr–C bonds within the complex were examined using quantum theory of atoms in molecules (QTAIM) analysis. In order to determine the back-bonding effects in these bonds, QTAIM analysis was applied to calculate of the quadrupole polarization of the carbon atom.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-01-10T06:24:57Z
      DOI: 10.1142/S0219633617500079
       
  • Application of DFT concepts to the study of the chemical reactivity of
           some resveratrol derivatives through the assessment of the validity of the
           “Koopmans in DFT” (KID) procedure
    • Authors: Juan Frau, Francisco Muñoz, Daniel Glossman-Mitnik
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The validity of the “Koopmans in DFT” (KID) procedure have been assessed by means of the calculation of several Conceptual DFT reactivity descriptors calculated through a [math]SCF procedure compared with the results of the HOMO and LUMO energies of the neutral system. Three resveratrol derivatives were considered: cis- and trans-piceid and resveratrone-6-O-[math] glucoside. The Minnesota latest family of density functionals have been considered for the calculations in connection with water as a solvent simulated with the SMD parametrization. It is shown that the range-separated hybrids MN12SX and N12SX fulfill the KID procedure with great accuracy.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-12-23T03:59:10Z
      DOI: 10.1142/S0219633617500067
       
  • Cationic ring-opening polymerization of cyclic carbonates and lactones by
           group 4 metallocenes: A theoretical study on mechanism and ring-strain
           effects
    • Authors: Jitrayut Jitonnom, Wijitra Meelua
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Group 4 metallocene-mediated cationic ring-opening polymerizations of a series of lactones and cyclic carbonates, with different ring sizes ([math]–8) have been theoretically studied. Using the “naked cation” approach in combination with density functional theory, the activated chain-end mechanism and the influence of transition metals, solvent and monomer ring size on the polymerizability were explored in detail. The results showed that the cationic metallocene–monomer complex, [catalyst][monomer][math], is formed, generating cationic (carbocation ion) species responsible for polymer chain growth. We found that poor polymerizability of five-membered lactone and six-membered ring carbonate depends not only on the nature of the monomer ring size but also the relative stability of the complex, which was found to correlate well with the ring strain. Subsequently, several propagation steps take place through an SN2 reaction which involves ring opening of an active monomer, via alkyl–oxygen bond cleavage. Based on the computed activation energies of all metallocene systems, the first propagation was found to be the rate-determining step of the overall propagation and the hafnocene was found to be most active with the energy barrier of 17.6[math]kcal/mol, followed by zirconocene (18.6[math]kcal/mol) and titanocene (19.5[math]kcal/mol), respectively. The mechanistic study may be applicable to the cationic ROP of lactides and other related monomers.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-12-22T07:04:57Z
      DOI: 10.1142/S0219633617500031
       
  • Structural effects and translocation of spontaneous membrane-translocating
           peptides with POPC bilayer
    • Authors: Yuan Zhang, Huanjie Wang, Weiren Xu, Fancui Meng
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Martini coarse-grained force field simulations have been carried out to estimate the free energy profiles of the spontaneous membrane-translocating peptide TP2 and one negative control peptide ONEG with POPC as the model bilayer. The results show that the free energy minimum of TP2 is [math]20[math]kJ/mol lower than that of ONEG. In addition, the minimum of TP2 shifts slightly to the bilayer center compared with ONEG. The translocation barrier height for TP2 and ONEG are 119.0[math]kJ/mol and 155.7[math]kJ/mol, respectively. The lower central energy barrier of TP2 facilitates the transition between two leaflets of POPC. Both translocating peptides induce the formation of funnel-shaped structures at the bilayer center, but TP2 has a more compact structure and brings less perturbation compared with ONEG. Subsequently all atom molecular simulations testify the findings. It is indicated that compared with its negative control ONEG, TP2 binds better with lipid and penetrates deeper into bilayer with less perturbation to the bilayer structure. Our findings may shed light on the design and virtual screening of spontaneous membrane-translocating peptides.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-12-05T09:33:23Z
      DOI: 10.1142/S021963361750002X
       
  • Theoretical investigation and molecular docking approach on the
           antioxidant activity of Schiff bases and their tautomers
    • Authors: Ahmed Taki Eddine Ardjani, Sidi Mohamed Mekelleche
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A theoretical study of the antioxidant behavior of N[math]-(2-hydroxy-3-methoxy-benzylidene)-4-tert-buty-lenzohydrazide (1), N[math]-(5-bromo-2-hydroxy-benzylidene)-4-tert-butyl benzohydrazide (2) and N[math]-(2-hydroxy-3-methoxybenzylidene)-4-methyl-benzene-sulfonohydrazide (3) and their tautomers 1 [math] –3 [math] have been carried out at B3LYP/6-31[math]G(2d,2p). The numerical values of descriptors, namely, bond dissociation enthalpy, proton affinity (PA), electron transfer enthalpy (ETE), ionization potential, and proton dissociation enthalpy (PDE) have been calculated in gas phase and media solution (EtOH, DMSO and water). The obtained results show that the hydrogen atom transfer (HAT) mechanism is more favored thermodynamically in gas phase, whereas the sequential proton loss electron transfer (SPLET) mechanism is more preferred in solvents. Moreover, the couple (3,3[math]) is found to be the most potent antioxidant as expected experimentally. Furthermore, the BDE values of compound 3 [math] is much lower than that of ascorbic acid (AA), indicating that the tautomerization of compounds 1–3 has great influence on the antioxidant activity of these compounds. The antioxidant power of compounds (3.3[math]) was also rationalized by the calculation of the atomic spin density. In addition, the molecular docking study of compounds 1–3 and 1[math] –3[math] on xanthine oxidase (XO) as the protein target revealed important interactions between active compounds and amino acids. Moreover, compound 3 is predicted to be a potential inhibitor with higher activity.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-11-17T02:10:23Z
      DOI: 10.1142/S0219633617500018
       
  • [math]-Amino Thiophene on Si(100)2 [math] 1: Adsorption and transition
           states investigated by van der Waals corrected DFT and CI-NEB
    • Authors: Marilena Carbone
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The adsorption of [math]-AminoTiophene on Si(100)2[math][math][math]1 was investigated by van der Waals corrected DFT and climbing image nudged-elastic band, in view of potential applications in silicon-based technologies. The overall scenario indicates that dissociative states are more favorable than the molecular ones, the one occurring through N–C bond breakage and Si–N and Si–C bond formation, having the largest adsorption energy (2.71[math]eV). Furthermore, this configuration is also kinetically easily accessible, being connecting to one of the physisorbed states (Phys1) by a nearly barrierless transition. Also the molecular states are relatively easily kinetically accessible, with transition barriers from the corresponding physisorbed states in the 0.05–0.30[math]eV range. At variance with this, the transitions to the dissociative state characterized by N–H bond breakage and Si–N and Si–H bond formation (N–H Diss) either from physisorbed or from molecular states are all significantly higher, i.e. in the 0.63–2.70[math]eV range. Finally, the effects of the coverage on the adsorption energy were evaluated for the N–H Diss configuration and indicating a gain, whose extent depends both on the coverage and on the surface arrangement, i.e. whether cis or trans. The trend is different if the vdW forces are excluded.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-11-17T02:10:21Z
      DOI: 10.1142/S0219633617400016
       
 
 
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