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  Subjects -> CHEMISTRY (Total: 843 journals)
    - ANALYTICAL CHEMISTRY (51 journals)
    - CHEMISTRY (594 journals)
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CHEMISTRY (594 journals)            First | 1 2 3 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
Langmuir     Full-text available via subscription   (Followers: 53)
Latvian Journal of Chemistry     Open Access   (Followers: 1)
Lebensmittelchemie     Hybrid Journal   (Followers: 1)
Lipid Insights     Open Access  
Luminescence     Hybrid Journal   (Followers: 4)
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: 11)
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: 34)
Materials Horizons     Full-text available via subscription   (Followers: 2)
Materials Research Bulletin     Hybrid Journal   (Followers: 26)
Materials Science Monographs     Full-text available via subscription   (Followers: 2)
Materials Science-Poland     Open Access   (Followers: 1)
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: 3)
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: 9)
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: 6)
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   (Followers: 1)
Nano Reviews & Experiments     Open Access   (Followers: 13)
Nanochemistry Research     Open Access  
Nanocontainers     Open Access   (Followers: 1)
Nanomaterials and the Environment     Open Access   (Followers: 1)
Nanoscale     Full-text available via subscription   (Followers: 18)
Nanoscale Research Letters     Open Access   (Followers: 5)
Nanoscience and Nanotechnology Letters     Full-text available via subscription   (Followers: 21)
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: 9)
Nature Chemistry     Full-text available via subscription   (Followers: 78)
Nature Protocols     Full-text available via subscription   (Followers: 65)
Nature Reviews Chemistry     Hybrid Journal   (Followers: 1)
New Journal of Chemistry     Full-text available via subscription   (Followers: 22)
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: 18)
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: 3)
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   (Followers: 1)
Physics and Materials Chemistry     Open Access   (Followers: 2)
Phytochemistry     Hybrid Journal   (Followers: 7)
Phytochemistry Letters     Full-text available via subscription   (Followers: 4)
Plasma Chemistry and Plasma Processing     Hybrid Journal   (Followers: 6)
Polímeros : Ciência e Tecnologia     Open Access  
Polycyclic Aromatic Compounds     Hybrid Journal  
Polyhedron     Hybrid Journal   (Followers: 4)
Polymer Chemistry     Full-text available via subscription   (Followers: 21)
Polymer Degradation and Stability     Hybrid Journal   (Followers: 25)
Polymer Engineering & Science     Hybrid Journal   (Followers: 16)
Polymer Reviews     Hybrid Journal   (Followers: 35)
Polymer Science Series D     Hybrid Journal   (Followers: 4)
Polymer Testing     Hybrid Journal   (Followers: 62)
Polymer-Plastics Technology and Engineering     Hybrid Journal   (Followers: 6)
Polymers     Open Access   (Followers: 14)
Postdoc Journal : Journal of Postdoctoral Research     Open Access   (Followers: 2)
Procedia Chemistry     Open Access  
Proceedings in Radiochemistry     Open Access   (Followers: 1)
Proceedings of the Combustion Institute     Full-text available via subscription   (Followers: 7)
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: 9)
Progress in Polymer Science     Full-text available via subscription   (Followers: 34)
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: 4)
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: 2)
Rapid Communications in Mass Spectrometry     Hybrid Journal   (Followers: 32)
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: 4)
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: 3)
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: 28)
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  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 4)
Scientific Journal of Frontier Chemical Development     Open Access  
Scientific Reports     Open Access   (Followers: 53)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 14)
Separation & Purification Reviews     Hybrid Journal   (Followers: 10)
Separation Science and Technology     Hybrid Journal   (Followers: 13)
Separations     Open Access   (Followers: 6)
Silicon Chemistry     Hybrid Journal   (Followers: 2)
Soft Nanoscience Letters     Open Access   (Followers: 2)
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: 18)
Spectroscopy and Spectral Analysis     Full-text available via subscription  
Starch / Staerke     Hybrid Journal   (Followers: 5)
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: 3)
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Surface and Coatings Technology     Hybrid Journal   (Followers: 36)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 20)
Sustainable Chemical Processes     Open Access   (Followers: 2)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 56)
Synthesis     Hybrid Journal   (Followers: 89)
Talanta     Hybrid Journal   (Followers: 15)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 124)
Tetrahedron Letters     Hybrid Journal   (Followers: 122)
Tetrahedron: Asymmetry     Hybrid Journal   (Followers: 31)
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: 4)
The Enzymes     Full-text available via subscription   (Followers: 2)
The Protein Journal     Hybrid Journal   (Followers: 8)
Theoretical and Computational Chemistry     Full-text available via subscription   (Followers: 8)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 5)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Toxicology Research     Partially Free   (Followers: 7)
Transition Metal Chemistry     Hybrid Journal   (Followers: 4)
Turkish Journal of Biochemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 4)
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: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 10)
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]
  • Mechanistic investigation of the atmospheric reaction of NH2 with NO2 and
           study of the catalytic effects of water molecule on kinetic path
    • Authors: Samira Dadi, Morteza Vahedpour
      Abstract: Journal of Theoretical and Computational Chemistry, Volume 16, Issue 06, September 2017.
      The gas-phase reaction mechanism of NO2 with NH2 on the singlet potential energy surface is investigated at the B3LYP, MP2, CCSD(T) and G3B3 levels of calculation in connection with the 6-311[math]G(3df, 3pd) basis sets. Seven different kinds of products have been obtained. The results reveal that P7 [N2[math]2O] is the main product in thermodynamic viewpoint with the Gibbs free energy of [math][math]kcal/mol. The product P2 due to less number of transition states and low level barrier height of transition states is introduced as the kinetic product. The calculation of rate constants in different temperatures confirms our predication for P7 adduct in comparison with other products. In the first step, the reactions without catalytic effects are considered. All of these reactions begin with pre-reactive collision complex CR [NO2–NH2]. This complex has been produced from barrier-less process via collision of reactants. From variation of bond lengths and angles or dissociation of this complex, other species are produced. In the second step, the catalytic effect of water and water dimer molecules on the reaction rate of kinetic path, P2, have been attended. Calculation of the rate constant was done in the temperature range from 500[math]K to 3000[math]K. Our results showed that the rate constant of path P2 increases with temperature and the number of water molecules. So, we can conclude that the number of water molecules corresponding to relative humidity of atmosphere has catalytic effect on the mentioned reaction rate. Seven types of products are purposed. Reaction mechanism of NH2 and NO2 are studied.Watermolecules have catalytic effect on the reaction.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-31T07:55:56Z
      DOI: 10.1142/S0219633617500535
       
  • Dynamic correlation diagrams for sigmatropic reactions based on orbital
           phase conservation theory
    • Authors: Hiroyuki Nohira, Toshiyuki Nohira
      Abstract: Journal of Theoretical and Computational Chemistry, Volume 16, Issue 06, September 2017.
      For sigmatropic reactions, such as [1,3] and [1,5] hydrogen shifts, the Cope and Claisen rearrangements, and the Berson–Nelson rearrangement, no correlation diagrams consistent with the classical electronic formulas have been reported. Here, we report dynamic correlation diagrams for these sigmatropic reactions based on orbital phase conservation theory. The diagrams are consistent with both the selection rules of sigmatropic reactions proposed by Woodward and Hoffmann and classical electronic formulas. • Previously, no correlation diagrams that are consistent with classical electronic formulas have been reported for sigmatropic reactions. • We report dynamic correlation diagrams for sigmatropic reactions based on orbital phase conservation theory. • The diagrams are consistent with the selection rules of sigmatropic reactions proposed by Woodward and Hoffmann and classical electronic formulas.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-31T07:55:55Z
      DOI: 10.1142/S0219633617500559
       
  • Assessing accuracy of exchange-correlation functionals for electron
           affinities
    • Authors: Katarzyna Pustuła, Marcin Makowski
      Abstract: Journal of Theoretical and Computational Chemistry, Volume 16, Issue 06, September 2017.
      The performance of exchange-correlation (xc) functionals for the description of electron affinities of atomic and molecular systems is investigated. A benchmark set is constructed and experimental adiabatic electron affinities are compared to Density Functional Theory (DFT) predictions. The results show that although good overall accuracy may be achieved from DFT-based approaches, there still exist outliers for any of the approximations applied. Apart from employing the standard DFT models, the possibility of the optimization of range-separated xc functionals has also been tested, however, no large improvement in accuracy is observed. The performance of exchange-correlation functionals for the description of electron affinities of atomic and molecular systems is investigated. A benchmark set is constructed and experimental adiabatic electron affinities are compared to Density Functional Theory predictions. The results show that although good overall accuracy may be achieved, there still exists outliers for any of the approximations applied.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-31T07:55:49Z
      DOI: 10.1142/S0219633617500523
       
  • Theoretical studies on lindqvist polyoxometalates
           [M6O[math]]n−(M [math] Mo, W, [math]; M [math] V, Nb, Ta, [math])
           and derivatives: Electronic structures, stability and bonding
    • Authors: Xiao-Fang Su, Bo Zhu, Cai-Xia Wu, Li-Kai Yan, Zhong-Min Su
      Abstract: Journal of Theoretical and Computational Chemistry, Volume 16, Issue 06, September 2017.
      The geometrical and electronic structures of [M6O[math]][math] (M [math] Mo, W, [math]; M [math] V, Nb, Ta, [math]) and their derivatives were investigated by using density functional theory methods. The results indicate that the geometrical structure of [V6O[math]][math] is not different from other Lindqvist-type anions. The energy gap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) (HOMO[math]LUMO energy gap) of [V6O[math]][math] is smaller than those of same charge anions, [Nb6O[math]][math] and [Ta6O[math]][math]. In addition, the charge density [math] of [V6O[math]][math] is larger when compared with those of other studied clusters. The investigation on the derivatives shows that the valence of V atom (V[math] or V[math]) and the methoxy ligand influence the HOMO[math]LUMO energy gap and the charge density [math] of the studied clusters. For the anion [V6O19]8–, the substitutions of atom W or Nb for atom V and methoxy ligands for bridging oxo ligands enhance the stability of system.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-31T07:55:43Z
      DOI: 10.1142/S0219633617500547
       
  • Effect on frontier molecular orbitals of substituents in 5-position of
           uracil base pairs in vacuum and water
    • Authors: Ayhan Üngördü, Nurten Tezer
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The most stable structure of 5-substituted uracil base pairs and metal-mediated-5-substituted uracil complexes are determined. Density functional theory (DFT) method is used in the calculations which are carried out both in vacuum and water. LANL2DZ and 6–311[math]G(d,p) basis sets are used for metals and the rest atoms, respectively. Effects on frontier molecular orbitals and energy gaps of substituents in 5-position of uracil base pairs in vacuum and water are found. Conductivity of base pairs or complexes are investigated for single nanowires studied by band theory. It is expected that this study will be an example for future studies that require new nanotechnological applications.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-09-28T05:36:34Z
      DOI: 10.1142/S0219633617500663
       
  • Recent progresses about statistical declaration and probable error for
           surface drag force of chemically reactive squeezing flow with temperature
           dependent thermal conductivity
    • Authors: A. Alsaedi, M. Ijaz Khan, T. Hayat
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      This communication addresses unsteady squeezing flow of second grade liquid. NonFourier heat flux model is implemented to discuss heat transfer features subject to heat generation/absorption. Homogeneous–heterogeneous reactions are addressed. Firstly, the problems are nondimensionalized by suitable variables and then solutions for strong nonlinear systems are presented. Convergence region is particularly determined for obtained solutions. Statistical declaration and probable error for drag force are computed. Velocity is found to decay for larger estimation of fluid parameter while thermal and concentration fields are enhanced for higher heat generation and squeezing parameters.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-09-22T02:14:54Z
      DOI: 10.1142/S021963361750064X
       
  • Quantum modeling of the reaction between ozone and hydrogen cyanide
    • Authors: Kahina Sidi Said, Madjid Nait Achour
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      This work consists of an investigation, using current methods of quantum chemistry and, at first, on the basis of the available experimental results, about the new mechanisms of the reaction between ozone and hydrogen cyanide (HCN) in gaseous phases. Three possible reaction pathways which we have determined as the most probable and, all three, leading exactly to the same products, are proposed here. For each of these pathways, several steps for which we performed a kinetic study were identified in the singlet potential energy surface. To confirm the proposed mechanisms, we have achieved a study including the intrinsic reaction coordinate (IRC), the topological analysis of atoms in molecule and the harmonic vibrational frequencies calculations. The obtained results reveal that the final products have considerable thermodynamic stability and this reaction is exothermic in standard conditions.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-09-20T02:38:02Z
      DOI: 10.1142/S0219633617500638
       
  • Identification of potential inhibitors of PARP-1, a regulator of
           caspase-independent cell death pathway, from Withania somnifera
           phytochemicals for combating neurotoxicity: A structure-based in-silico
           study
    • Authors: Sumedha Mukherjee, Gaurav Kumar, Ranjana Patnaik
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Poly (ADP-ribose) polymerase-1 (PARP-1) reverses DNA damage by repairing DNA nicks and breaks in the normal cellular environment. However, during abnormal conditions like stroke and other neurological disorders, overactivation of PARP-1 leads to neuronal cell death via a caspase-independent programmed cell death pathway. Strategies involving inhibition or knockout of PARP-1 have proved beneficial in combating neuro-cytotoxicity. In this study, we performed in-silico analysis of 27 phytochemicals of Withania somnifera (Ashwagandha), to investigate their inhibition efficiency against PARP-1. Out of 27 phytochemicals, we report 12 phytochemicals binding to the catalytic domain of PARP-1 with an affinity higher than FR257517, PJ34 and Talazoparib (highly potent inhibitors of the enzyme). Among these 12 compounds, five phytochemicals namely Stigmasterol, Withacnistin, Withaferin A, Withanolide G and Withanolide B show an exceptionally high binding affinity for the catalytic domain of PARP-1 and bind to the enzyme with similar hydrogen bond formation and hydrophobic interaction pattern as their inhibitors. All of these phytochemicals are BBB permeable so that they can be further developed into potential future neuro-therapeutic drugs against neurodegenerative disorders involving neuronal cell death.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-09-12T03:29:48Z
      DOI: 10.1142/S0219633617500626
       
  • Theoretical insight into the cocrystal explosive of
           2,4,6,8,10,12-hexanitrohexaazaisowurtzitane
           (CL-20)/1-Methyl-4,5-dinitro-1H-imidazole (MDNI)
    • Authors: Chunlei Wu, Shuhai Zhang, Fude Ren, Ruijun Gou, Gang Han
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Cocrystal explosive is getting more and more attention in high energy density material field. Different molar ratios of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1-Methyl-4,5-dinitro-1H-imidazole (MDNI) cocrystal were studied by molecular dynamics (MD) simulation and quantum-chemical density functional theory (DFT) calculation. Binding energy of CL-20/MDNI cocrystal and radial distribution function (RDF) were used to estimate the interaction. Mechanical properties were calculated to predict the elasticity and ductility. The length and bond dissociation energy of trigger bond, surface electrostatic potentials (ESP) of CL-20/MDNI framework were calculated at B3LYP/6-311[math]G(d,p) level. The results indicate that CL-20/MDNI cocrystal explosive might have better mechanical properties and stability in a molar ratio 3:2. The N–NO2 bond becomes stronger upon the formation of intermolecular H-bonding interaction. The surface electrostatic potential further confirms that the sensitivity decreases in cocrystal explosive in comparison with that in isolated CL-20. The oxygen balance (OB), heat of detonation [math], detonation velocity [math] and detonation pressure [math] of CL-20/MDNI suggest that the CL-20/MDNI cocrystal possesses excellent detonation performance and low sensitivity.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-09-12T03:29:48Z
      DOI: 10.1142/S0219633617500614
       
  • Noncovalent interactions in 1:1 complexes of nitrogen trifluoride and
           nitroxyl
    • Authors: A. Hosseinian, E. Vessally, M. Babazadeh, L. Edjlali, M. Es’haghi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The computational investigations on 1:1 complexes of the nitrogen trifluoride (NF[math] species with the nitroxyl (HNO) species have been carried out, which reveal the existence of the nine complexes on the singlet potential energy surface (PES). The atoms in molecules (AIM) theory and the electron localization function (ELF) along with the identification of noncovalent interaction (NCI) regions and the investigation of electron transfer of all the obtained complexes have been carried out to provide suitable insight into the electronic and structural properties of these complexes. The calculated results reveal that the N-atom of the NF3 species and the O-atom of the HNO species have more key roles compared with the F-atom of the NF3 species and the N-atom of the HNO species in the obtained complexes.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-09-08T02:46:41Z
      DOI: 10.1142/S0219633617500602
       
  • Anharmonic vibrational spectral analysis of L-(-)-xylose molecule
    • Authors: Sheeraz Ahmad Bhat, Mohd Faizan, Bilal Ahmad Ahanger, Shabbir Ahmad
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this work, a detailed vibrational analysis of L-(-)-xylose molecule has been carried out. The geometrical parameters and anharmonic spectrum have been calculated and compared with XRD, FTIR (4000–400[math]cm[math]) and FT-Raman (4000–50[math]cm[math]) observed data. The simulated data along with IR and Raman intensities were calculated using DFT/B3LYP level of theory in combination with 6-311[math]G(d,p) basis set. The experimental and theoretical results are found to be in a good agreement with each other. Moreover, thermodynamic properties, molecular electrostatic potential (MEP) and natural bond orbital (NBO) analysis of L-(-)-xylose are also reported. The calculated HOMO and LUMO energies confirm the charge transfer within the molecule.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-23T10:02:24Z
      DOI: 10.1142/S0219633617500596
       
  • Density functional study of the structural, stability, magnetic properties
           and chirality of small-sized AlxZry ([math]) alloy clusters
    • Authors: Fang-Qin Ren, Fu-Qiang Zhang, Ya-Fen Li, Jin Lv, Wen-Jin Ma
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The equilibrium structures, stabilities, magnetic, and spectroscopic properties of small-sized AlxZry ([math]) alloy clusters have been systematically investigated within the framework of density functional theory. We found that the structures of bimetallic clusters prefer to form the same motif as their corresponding pure Al or Zr clusters and chirality turns up in mixed clusters with [math] and 9. Computations of VCD and VROA spectra confirmed the chirality of these clusters. For a given cluster size, the most favorable mixing occurs when the ratio of Al:Zr is approximatively equal to 1. The total magnetic moments depend not only on the configuration but also on the composition of the clusters.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-17T06:04:21Z
      DOI: 10.1142/S0219633617500584
       
  • Combined experimental and theoretical studies on molecular structures,
           spectroscopy of
           4-(3-(2-amino-3,5-dibromophenyl)-1-(benzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitriles
           through NBO, FT-IR, HOMO-LUMO and NLO analyzes
    • Authors: R. Bharathi, N. Santhi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The pyrazole compounds 4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl) benzonitriles (4–6) have been synthesized and characterized by elemental, IR, 1HNMR spectral methods. In addition, the synthesized compounds were subjected to density functional theory for further understanding of the molecular architecture and optoelectronic properties. The optimized geometric parameters were in support of the corresponding experimental values. The FT-IR spectra of 4–6 have been investigated extensively using DFT employing B3LYP/6-31G (d,p) level theory. The molecular electrostatic potential analysis has been utilized to identify reactive sites of title compounds. Natural bonding orbital analysis proved the inter- and intra-molecular delocalization and acceptor–donor interactions based on the second-order perturbation interactions. The calculated band gap energies revealed that charge transfer occurs within the molecule. The polarizability and hyperpolarizability were calculated which show that compounds posses nonlinear optical nature.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-14T06:24:39Z
      DOI: 10.1142/S0219633617500572
       
  • Quantum chemical calculations of thermodynamic and mechanical properties
           of the intermetallic phases in copper–scandium alloy
    • Authors: Zhen Zhao, Zhi Li, Linlin Lv
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      To understand how the intermetallic phases of Cu–Sc influence the thermal stability and mechanical strength of Cu–Sc alloys, thermodynamic and mechanical characters of the Cu–Sc alloy have been calculated by first-principles. The lattice parameters of Cu4Sc phase are obtained by calculated and the CuSc phase is found to be the most stable phase based on formation energies. In the binary Cu–Sc alloy, the shear moduli of Cu4Sc and Cu2Sc phases along the [100](001) crystal orientation are easier than those along the [100](010) crystal orientation, respectively. Pure Cu phase acts as the most stiffness phase while [math]Sc phase has the lowest stiffness. Cu4Sc phase possesses the best plasticity while CuSc phase possesses the worst plasticity. Cu4Sc phase is the most ductile phase while [math]Sc phase is the most brittle phase. From the partial density of states, the valence bands of binary Cu–Sc phases are dominated by the Sc-[math] states.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-08-01T06:47:37Z
      DOI: 10.1142/S0219633617500560
       
  • Generalized Shannon’s entropies in position and momentum spaces
    • Authors: N. Flores-Gallegos
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this report, we present three generalized expressions of Shannon’s entropy using the electron densities of position and momentum spaces. Such expressions were obtained using the definition of deformed logarithm introduced by Tsallis. We show that only one expression fulfils the dimensionless criterion, it is strictly positive overall space and follows a growing behavior with respect to the electron number. We also found that by using some values of [math], it is possible to reproduce the general trends of the radial distribution in position space and momentum space of the neon atom.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-07-17T03:25:52Z
      DOI: 10.1142/S0219633617500511
       
  • Correlation model to estimate the thermodynamic properties
    • Authors: O. Yu. Goncharov
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A technique for constructing the correlation dependencies of the thermodynamic properties of similar compounds was proposed. This technique is based on the Taylor expansion in the supposed analytic relationship between properties. The constructed correlation dependencies were used to estimate the thermodynamic properties of the condensed bromides and iodides of hafnium HfGn (G [math] Br, I and [math], 2, 3, 4) and the compounds formed in the PbO–SiO2 system. Standard formation enthalpy [math], entropy [math], heat capacity [math] and temperature dependencies [math] at temperatures T[math][math]k to 3000[math]k were estimated. The standard estimation error of the thermodynamic properties of the compounds in the PbO–SiO2 system does not exceed 2% for all the estimated properties. For condensed halides, the standard estimation error was (1) [math]% for enthalpy, (2) [math]% for entropy, (3) [math]% for heat capacity.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-07-11T01:52:47Z
      DOI: 10.1142/S021963361750050X
       
  • Theoretical research on the charge transport properties of imidazoles
           axial-coordinated with protoheme molecule
    • Authors: Laicai Li, Xiao Chen, Wanfei Cai, Ming Zhang, Xiaoqin Liang, Anmin Tian
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The charge transport properties and the stability of imidazoles with axial-coordinated protoheme molecules have been investigated by the density functional theory (DFT) at B3LYP/6-31[math]G(d) level. With energy of each compound, we find that all heme Fe[math] and Fe[math] complex compounds axially coordinate the imidazoles by strong field in low-spin state. Meanwhile, binding energies were calculated, the structure feature and the frontier orbital distribution of complex compounds were also analyzed. On the basis of Marcus theory, the reorganization energy, matrix element and charge transport rate constant were calculated. The results show that the charge transport rate of the complex compound coordinated imidazole is greater than that of the complex compound coordinated 2-methyl imidazole, which indicates that the charge transfer between the imidazole and the heme iron is more favorable to the heme iron than the 2-methyl imidazole. The results are in good agreement with the experimental ones obtained by Battistuzzi.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2017-07-03T08:18:42Z
      DOI: 10.1142/S0219633617500493
       
 
 
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