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  Subjects -> CHEMISTRY (Total: 773 journals)
    - ANALYTICAL CHEMISTRY (45 journals)
    - CHEMISTRY (537 journals)
    - CRYSTALLOGRAPHY (22 journals)
    - ELECTROCHEMISTRY (24 journals)
    - INORGANIC CHEMISTRY (40 journals)
    - ORGANIC CHEMISTRY (41 journals)
    - PHYSICAL CHEMISTRY (64 journals)

CHEMISTRY (537 journals)            First | 1 2 3 4 5 6 | Last

GFF     Hybrid Journal  
Glycobiology Insights     Open Access   (Followers: 1)
Graphene     Open Access   (Followers: 10)
Green and Sustainable Chemistry     Open Access   (Followers: 3)
Green Chemistry Letters and Reviews     Open Access   (Followers: 4)
Green Processing and Synthesis     Full-text available via subscription   (Followers: 1)
Handbook of Exploration and Environmental Geochemistry     Full-text available via subscription   (Followers: 1)
Handbook of Exploration Geochemistry     Full-text available via subscription  
Handbook of Surface Science     Full-text available via subscription   (Followers: 2)
Handbook of Vapor Pressure     Full-text available via subscription  
Helvetica Chimica Acta     Hybrid Journal   (Followers: 9)
Heritage Science     Open Access   (Followers: 1)
Heteroatom Chemistry     Hybrid Journal   (Followers: 2)
High Energy Chemistry     Hybrid Journal  
Indian Chemical Engineer     Hybrid Journal   (Followers: 3)
Indian Journal of Chemical Technology (IJCT)     Open Access   (Followers: 12)
Indian Journal of Chemistry - Section B (IJC-B)     Open Access   (Followers: 5)
Indian Journal of Natural Products and Resources (IJNPR)     Open Access   (Followers: 3)
Industrial & Engineering Chemistry     Full-text available via subscription   (Followers: 9)
Industrial Chemistry Library     Full-text available via subscription   (Followers: 4)
Inorganic Chemistry     Full-text available via subscription   (Followers: 19)
Inorganic Chemistry Communications     Hybrid Journal   (Followers: 7)
Inorganic Materials     Hybrid Journal   (Followers: 2)
Inorganica Chimica Acta     Hybrid Journal   (Followers: 4)
Instrumentation Science & Technology     Hybrid Journal   (Followers: 3)
International Archives of Science and Technology     Open Access  
International Journal for Ion Mobility Spectrometry     Hybrid Journal   (Followers: 1)
International Journal of Adhesion and Adhesives     Hybrid Journal   (Followers: 12)
International Journal of Bioassays     Open Access   (Followers: 6)
International Journal of Biological and Chemical Sciences     Open Access   (Followers: 2)
International Journal of Biological Chemistry     Open Access   (Followers: 4)
International Journal of Biomedical Nanoscience and Nanotechnology     Hybrid Journal   (Followers: 5)
International Journal of Carbohydrate Chemistry     Open Access   (Followers: 7)
International Journal of Chemical and Analytical Science     Full-text available via subscription   (Followers: 3)
International Journal of Chemical and Life Sciences     Open Access   (Followers: 3)
International Journal of Chemical Kinetics     Hybrid Journal   (Followers: 4)
International Journal of Chemical Technology     Open Access   (Followers: 3)
International Journal of Chemistry     Open Access   (Followers: 7)
International Journal of Chemoinformatics and Chemical Engineering     Full-text available via subscription   (Followers: 2)
International Journal of Corrosion     Open Access   (Followers: 10)
International Journal of High Throughput Screening     Open Access   (Followers: 2)
International Journal of Medicinal Chemistry     Open Access   (Followers: 7)
International Journal of Minerals, Metallurgy, and Materials     Hybrid Journal   (Followers: 7)
International Journal of Molecular Imaging     Open Access   (Followers: 1)
International Journal of Molecular Sciences     Open Access   (Followers: 1)
International Journal of Nano Dimension     Open Access   (Followers: 1)
International Journal of Nonferrous Metallurgy     Open Access   (Followers: 1)
International Journal of Photochemistry     Open Access  
International Journal of Photoenergy     Open Access   (Followers: 2)
International Journal of Physical Sciences     Open Access  
International Journal of Spray and Combustion Dynamics     Full-text available via subscription   (Followers: 6)
International Journal of Tryptophan Research     Open Access  
Iranian Polymer Journal     Hybrid Journal   (Followers: 4)
Israel Journal of Chemistry     Full-text available via subscription   (Followers: 2)
ISRN Environmental Chemistry     Open Access  
JBIC Journal of Biological Inorganic Chemistry     Hybrid Journal   (Followers: 2)
JCP : BioChemical Physics     Hybrid Journal  
JOT Journal für Oberflächentechnik     Hybrid Journal  
JOT-International Surface Technology     Hybrid Journal   (Followers: 1)
Journal of Chemical Engineering & Process Technology     Open Access   (Followers: 2)
Journal of Chromatography & Separation Techniques     Open Access   (Followers: 7)
Journal of Microbial & Biochemical Technology     Open Access   (Followers: 1)
Journal of Thermodynamics & Catalysis     Open Access   (Followers: 3)
Journal of Adhesion     Hybrid Journal   (Followers: 7)
Journal of Adhesion Science and Technology     Hybrid Journal   (Followers: 6)
Journal of Advanced Oxidation Technologies     Full-text available via subscription   (Followers: 1)
Journal of Advances in Chemistry     Open Access   (Followers: 3)
Journal of Agricultural and Food Chemistry     Full-text available via subscription   (Followers: 16)
Journal of Amino Acids     Open Access   (Followers: 3)
Journal of Analytical Sciences, Methods and Instrumentation     Open Access   (Followers: 1)
Journal of AOAC International     Full-text available via subscription   (Followers: 8)
Journal of Applied Chemistry     Open Access   (Followers: 2)
Journal of Applied Spectroscopy     Hybrid Journal   (Followers: 7)
Journal of Automated Methods and Management in Chemistry     Open Access  
Journal of Biomaterials and Nanobiotechnology     Open Access   (Followers: 4)
Journal of Carbohydrate Chemistry     Hybrid Journal   (Followers: 4)
Journal of Catalysis     Hybrid Journal   (Followers: 6)
Journal of Catalysts     Open Access  
Journal of Chemical & Engineering Data     Full-text available via subscription   (Followers: 6)
Journal of Chemical Education     Full-text available via subscription   (Followers: 14)
Journal of Chemical Health Risks     Open Access   (Followers: 2)
Journal of Chemical Information and Modeling     Full-text available via subscription   (Followers: 5)
Journal of Chemical Research     Full-text available via subscription   (Followers: 5)
Journal of Chemical Science and Technology     Open Access   (Followers: 1)
Journal of Chemical Sciences     Partially Free   (Followers: 15)
Journal of Chemical Theory and Computation     Full-text available via subscription   (Followers: 9)
Journal of Cheminformatics     Open Access   (Followers: 1)
Journal of Chemistry     Open Access   (Followers: 3)
Journal of Chemometrics     Hybrid Journal   (Followers: 10)
Journal of Chromatography A     Hybrid Journal   (Followers: 45)
Journal of Chromatography Library     Full-text available via subscription   (Followers: 5)
Journal of Colloid and Interface Science     Hybrid Journal   (Followers: 12)
Journal of Computational Chemistry     Hybrid Journal   (Followers: 13)
Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Journal of Dispersion Science and Technology     Hybrid Journal  
Journal of Encapsulation and Adsorption Sciences     Open Access   (Followers: 5)
Journal of Environmental Chemistry and Ecotoxicology     Open Access   (Followers: 2)
Journal of Flow Chemistry     Full-text available via subscription   (Followers: 1)
Journal of Fluorescence     Hybrid Journal   (Followers: 3)
Journal of Fluorine Chemistry     Hybrid Journal   (Followers: 6)

  First | 1 2 3 4 5 6 | Last

Journal Cover Journal of Theoretical and Computational Chemistry
   Journal TOC RSS feeds Export to Zotero [9 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  [114 journals]   [SJR: 0.286]   [H-I: 16]
  • Reaction mechanism and kinetic study of the •OH initiated
           tropospheric oxidation of 3-methyl-2-buten-1-ol: A quantum chemical
           investigation
    • Authors: Partha Biswas
      Abstract: Journal of Theoretical and Computational Chemistry, Volume 13, Issue 06, September 2014. In this article a theoretical study of mechanism and kinetics of the OH-initiated oxidation reaction of 3-methyl-2-buten-1-ol (MBO-321) is presented. This degradation mechanism of MBO-321 consists of H-abstraction reaction and OH-addition to olefinic bond. In addition, probable product analysis alongwith the mechanism for secondary reactions in presence of O2 and NO has been investigated. Energetics have been studied at the CCSD(T)/6-311++g(d,p)//MP2 = full/6-31+G(d) level of theory. Thermochemical analysis has been done using CBS-QB3 method starting from the geometry obtained in the MP2 method. All the H-abstraction reactions pass through positive energy barrier except H4-abstraction channel. OH-addition to the double bond takes place via formation of the pre-reactive complex as these reaction channel pass through negative activation barrier. OH-addition is the predominant reaction pathway for the overall oxidation process. Using TST theory at 1 atm pressure and in the temperature range of 200 K–400 K, the calculated rate constant and lifetime of OH-addition is molecule-1 s-1 and 1.88 h, which is consistent with the previous experimental data, molecule-1 s-1 and 1.9 h respectively (Imamura et al., Rate coefficients for the gas phase reactions of OH radical with methylbutenols at 298 K, Int J Chem Kinet36:379–385, 2004). Reaction mechanism, thermochemistry and kinetics of the OH-initiated oxidation reaction of 3-methyl-2-buten-1-ol (MBO-321) has been studied in presence of O2 and NO using CCSD(T)/6-311++g(d,p)//MP2=Full/6-31+G(d) and CBSQB3 level of calculation. Two main reaction channels namely OH-addition and H-abstraction pathways are investigated. The rate constant for the most preferred route i.e. OH-addition to the π-bond is 1.51×10–10 cm3 molecule–1s–1 at 298 K which agrees very well with the experimental data.
      PubDate: Tue, 14 Oct 2014 07:17:22 GMT
       
  • Intermolecular Π∕Π and H/Π interactions in dimers
           researched by different computational methods
    • Authors: Cuihong Wang et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. The analysis of π/π and H/π interactions in complexes are a challenging aspect of theoretical research. Due to the different approximations of different levels of theory, results tend to be inconsistent. We compared the reliabilities of HF, SVWN, M06L, PW91, BLYP, B3LYP, BHandHLYP, B97D, MP2, and DFTB-D approaches in researching π/π and H/π interactions by calculating the binding energies of five benzene-containing dimers. The effects of 6-31+G**, 6-311++G** and 6-311++G(2df,2p) basis sets on the results were analyzed too. We found that the DFTB-D and B97D methods combined with the 6-311++G** basis set perform well for dimers that contain π/π and H/π interactions. With high efficiency and satisfactory precision, DFTB-D is helpful for the calculation of complexes containing π/π and H/π stacking. We further calculated the structures and properties of phenylalanine-containing dimers using the DFTB-D and B97D methods. The properties of low energy conformers such as rotational constants, dipole moments and molecular orbitals were also analyzed. These data should be helpful for research into systems that contain π/π and H/π stacking.
      PubDate: Thu, 18 Sep 2014 07:12:30 GMT
       
  • Quantum chemical prediction of structure and stability of the
           benzodihydropyrimidine tautomers
    • Authors: Robert Dobosz et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. B3LYP/maug-cc-pVTZ and MP2/maug-cc-pVTZ calculations show that 3,4-dihydro-quinazoline and its 2- and/or 4-methyl and -phenyl substituted derivatives in solution (chloroform, DMSO, methanol) are only by 0.3 kcal/mol–2.2 kcal/mol more stable than the respective tautomeric 1,4-dihydroquinazolines (the available literature experimental stability data are not coherent). In the gas phase, 2- and/or 4-substituted tautomers of 3,4-dihydroquinazoline are also energetically preferred (B3LYP/maug-cc-pVTZ, MP2/maug-cc-pVTZ and CCSD/cc-pVDZ calculations lead to the same conclusion). In vacuum, 1,4-dihydro tautomer is by 0.1 kcal/mol–0.2 kcal/mol more stable only for unsubstituted dihydro-quinazoline. The observed tautomeric preference was found almost independent on substitution and solvent used. The optimization procedure used shows that the pyrimidine ring in dihydropyrimidines studied is not planar. Noncoplanarity of the 2-phenyl ring and C=N bond in the respective compounds studied is responsible for the weakened conjugation of these two moieties.
      PubDate: Tue, 09 Sep 2014 03:32:05 GMT
       
  • Density functional theoretical study on the reaction mechanism of SiHF
           radical with HNCO
    • Authors: Li-Jie Hou et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. The reaction mechanism of SiHF radical with HNCO has been investigated by the B3LYP method of density functional theory (DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G** level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/6-311++G**//B3LYP/6-311++G** level. In temperature range of 100 K to 1900 K, the statistical thermodynamics and Eyring transition state theory with Winger correction are used to study the thermodynamic and kinetic characters of the channel with low energy barrier at 1.0 Atm. SiHF + HNCO → IM8 → TS8 → SiFNHCHO(P3) was the main channel with low potential energy in the singlet state, SiFNHCHO was the main product. The analyses for the combining interaction between SiHF radical and HNCO with the atom-in-molecules (AIM) theory have been performed. There are three reaction channels in the triplet.
      PubDate: Tue, 09 Sep 2014 03:32:05 GMT
       
  • Wavelet transformed Gaussian network model
    • Authors: Meng Zhan et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. Accurate prediction of the Debye–Waller temperature factor of proteins is of significant importance in the study of protein dynamics and function. This work explores the utility of wavelets for improving the performance of Gaussian network model (GNM). We propose two wavelet transformed Gaussian network models (wtGNM), namely a scale-one wtGNM and a scale-two wtGNM. Based on a set of 113 protein structures, it shows that the mean correlation with experimental results for the scale-one wtGNM is 0.714 and that for the scale-two wtGNM is 0.738. In contrast, the mean correlation for the original GNM is 0.594. Therefore, the wtGNM is a potential algorithm for improving the GNM prediction of protein B-factors.
      PubDate: Tue, 09 Sep 2014 03:32:05 GMT
       
  • Theoretical studies on the pyrolysis of (Thion)carbonates
    • Authors: Ping Wu et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. MP2/6-31G(d) was employed to investigate the theoretical calculations on the pyrolysis of alkyl methyl (thion)carbonates, where alkyl groups referred to ethyl, isopropyl and t-butyl groups. Nine possible pathways were considered for the pyrolysis of alkyl methyl thioncarbonates, while only seven possible pathways were found to pyrolyze alkyl methyl carbonates. Both of them had three pathways to generate the desired alkene products. Not only thermal elimination pathways were calculated, other possible mechanisms, such as rearrangements and nucleophilic substitutions, were also considered. The progress of the reactions was also investigated by the calculation of Wiberg bond indices at MP2/6-31G(d) level.
      PubDate: Mon, 25 Aug 2014 01:52:08 GMT
       
  • Density functional theory study of transition metals doped B80 fullerene
    • Authors: Jianguang Wang et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface (TM = Sc), to the inner surface (TM = Ti and V) and the center (TM = Cr, Mn, Fe and Zn), then to the outer surface (TM = Co, Ni, Cu, Pd, and Pt) again with the TM atom varying from Sc to Pt. From the formation energy calculations, we find that doping TM atom can further improve the stability of B80 fullerene. The magnetic moments of doped V, Cr, Mn, Fe, Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM@B80 are usually smaller than that of the pure B80. Endohedrally doped B80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn2- and Fe2@B80. The Mn and Fe atoms carry the residual magnetic moments of ~ 3 μB and 2 μB in the AFM states.
      PubDate: Tue, 12 Aug 2014 06:22:18 GMT
       
  • Thermodynamically controlled Diels–Alder reaction of
           12-N-methylcytisine: A DFT study
    • Authors: Sophia S. Borisevich et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. A DFT study was performed for the Diels–Alder traction of 12-N-methylcytisine with a number of dienophiles (in boiling toluene under atmospheric pressure), namely, N-phenylmaleimide, maleic anhydride, 2,4-benzoquinone, tetracyanoethylene and methyl methacrylate. It was shown that 12-N-methylcytisine selectively reacts with these dienophiles, only the reaction with N-phenylmaleimide (NPM) resulting in the formation of thermodynamically stable adducts, which is consistent with experimental data. This selectivity of 12-N-methylcytisine is attributable to the difference between the properties of the listed dienophiles, which is confirmed by the relative reactivity indices calculated within the framework of the frontier molecular orbital (FMO) and hard and soft (Lewis) acids and bases (HSAB) theories, the thermodynamic and activation parameters of the forward and retro-Diels–Alder reactions. According to analysis of the theoretical results, NPM is characterized by high chemical potential, hardness close to that of 12-N-methylcytisine, and commensurable heights of the activation barriers for the forward and reverse Diels–Alder reactions and also forms stable [4+2] adducts.
      PubDate: Mon, 21 Jul 2014 09:23:26 GMT
       
  • Theoretical study of spectroscopic constants and anharmonic force field of
           formaldehyde
    • Authors: Xuejun Wang et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. The equilibrium geometries of formaldehyde are optimized with B3LYP, B3PW91 and MP2 methods employing three basis sets 6-311++G(2d,2p), aug-cc-pVTZ and cc-pVTZ, respectively, which agree well with the corresponding experimental and previous theoretical data. The best optimized geometries are obtained at the theoretical level B3LYP/6-311++G(2d,2p) basis set. Basing on the calculated equilibrium geometries, the spectroscopic constants and anharmonic force field of H2CO are investigated. The results show that DFT method is superior to MP2 method at the calculation of spectroscopic constants and force constants of H2CO. The vibration–rotation interaction constants and fundamental vibrational wave numbers of H2CO are firstly theoretically calculated. The Coriolis coupling constants, cubic force constants and most of quartic force constants are firstly theoretically predicted.
      PubDate: Mon, 21 Jul 2014 09:23:25 GMT
       
  • Quantum chemical study of the equatorial/axial exchange of different
           substituents in nitrogen and phosphorous-containing 6-membered rings: Role
           of charge transfer interactions
    • Authors: M. Hassan Khodabandeh et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. Understanding the nature of equatorial/axial conversion in six-membered rings is important because of involvement of these motifs in some biological systems. In this work we have studied the equatorial/axial exchange of nitrogen and phosphorous bearing six-membered rings with different representative substituents by using quantum chemistry methods. Three possible routes, i.e. heteroatom inversion and two ring flipping modes were considered. The feasibility of equatorial/axial conversion (based on ΔE#) for the substituted piperidine rings with substituents was in the following order; H>CH3 >Cl~OH~F, whereas for the phosphorous bearing six-membered rings it was H~F>OH>Cl~CH3. In the piperidine system hydrogen and methyl substituents preferred the atom inversion route while the other substituents (Cl, F, OH) favored C4 site ring flipping in equatorial/axial conversion. For the phosphorous bearing rings, however, phosphorous retards the atom inversion mechanism and heteroatom site ring flipping is the preferred route for all substituents. We demonstrate that charge transfer effect is one of the key factors that determines the favored route in the presence of various substituents. We show how wave function analysis by natural bond orbital (NBO) method can be used as a straightforward technique to explain the most favored route in the equatorial/axial conversion of substituted 6-membered rings.
      PubDate: Mon, 21 Jul 2014 01:37:29 GMT
       
  • Multi switching behavior of hydrogen passivated silicene as molecular
           junction: A DFT-NEGF approach
    • Authors: Jaber Jahanbin Sardroodi et al
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print. Electron transport properties of pristine silicon-substituted analogue of pyrene, Si16H8, and its carbon-doped analogue, Si14C2H8, between two semi-infinite aluminum nanochain electrodes were investigated by means of density functional theory plus nonequilibrium green's function method. Here, the current-bias (I–Vb) characteristics were studied in the bias potential range of 0.0 up to 2.0 V in 0.1 V steps by imposing three gate voltages including -3.0, 0.0 and +3.0 V. The considerable result of the present study was the observation of multiple negative differential resistance (NDR) regions, suggesting that the studied systems could be used as nano-multi-switch. The I–Vb behavior of the studied systems along with the observation of the NDR's in each considered gate voltage was interpreted by means of transmission spectrum. These interpretations were carried on by the integration of the transmission spectrum in the corresponding bias window. The observed NDR characteristics including the bias range and current amplitude could be changed by the variations in the applied gate voltage. Controlling NDR characteristics of these devices using the variations of the gate voltage is a major advantage for practical purposes.
      PubDate: Wed, 16 Jul 2014 02:25:24 GMT
       
 
 
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