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  Subjects -> CHEMISTRY (Total: 849 journals)
    - ANALYTICAL CHEMISTRY (47 journals)
    - CHEMISTRY (603 journals)
    - CRYSTALLOGRAPHY (22 journals)
    - ELECTROCHEMISTRY (26 journals)
    - INORGANIC CHEMISTRY (41 journals)
    - ORGANIC CHEMISTRY (45 journals)
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CHEMISTRY (603 journals)            First | 1 2 3 4 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
JPC - Journal of Planar Chromatography - Modern TLC     Full-text available via subscription   (Followers: 1)
Jurnal Inovasi Pendidikan Kimia     Open Access  
Jurnal Penelitian Sains (JPS)     Open Access  
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: 48)
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: 6)
Macromolecular Research     Hybrid Journal   (Followers: 1)
Macromolecular Symposia     Hybrid Journal   (Followers: 1)
Macromolecular Theory and Simulations     Hybrid Journal   (Followers: 1)
Macromolecules     Full-text available via subscription   (Followers: 37)
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: 2)
Materials Characterization     Hybrid Journal   (Followers: 30)
Materials Horizons     Full-text available via subscription   (Followers: 1)
Materials Research Bulletin     Hybrid Journal   (Followers: 22)
Materials Science Monographs     Full-text available via subscription   (Followers: 1)
Materials Science-Poland     Open Access  
Materials Sciences and Applications     Open Access   (Followers: 2)
MedChemComm     Full-text available via subscription   (Followers: 7)
Medicinal Chemistry Research     Hybrid Journal   (Followers: 15)
Metallography, Microstructure, and Analysis     Hybrid Journal   (Followers: 1)
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: 4)
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: 12)
Nanocontainers     Open Access  
Nanomaterials and the Environment     Open Access  
Nanoscale     Full-text available via subscription   (Followers: 14)
Nanoscale Research Letters     Open Access   (Followers: 3)
Nanoscience and Nanotechnology Letters     Full-text available via subscription   (Followers: 19)
Nanospectroscopy     Open Access  
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: 73)
Nature Protocols     Full-text available via subscription   (Followers: 57)
New Journal of Chemistry     Full-text available via subscription   (Followers: 24)
Nitric Oxide     Hybrid Journal   (Followers: 1)
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: 16)
Open Journal of Inorganic Non-metallic Materials     Open Access   (Followers: 2)
Open Journal of Medicinal Chemistry     Open Access   (Followers: 4)
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: 86)
Organometallics     Full-text available via subscription   (Followers: 15)
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: 2)
Polímeros : Ciência e Tecnologia     Open Access  
Polycyclic Aromatic Compounds     Hybrid Journal  
Polyhedron     Hybrid Journal   (Followers: 4)
Polymer Chemistry     Full-text available via subscription   (Followers: 19)
Polymer Degradation and Stability     Hybrid Journal   (Followers: 24)
Polymer Engineering & Science     Hybrid Journal   (Followers: 13)
Polymer Reviews     Hybrid Journal   (Followers: 34)
Polymer Science Series D     Hybrid Journal   (Followers: 3)
Polymer Testing     Hybrid Journal   (Followers: 57)
Polymer-Plastics Technology and Engineering     Hybrid Journal   (Followers: 5)
Polymers     Open Access   (Followers: 12)
Procedia Chemistry     Open Access  
Proceedings in Radiochemistry     Open Access   (Followers: 1)
Proceedings of the Combustion Institute     Full-text available via subscription   (Followers: 5)
Processes     Open Access  
Progress in Heterocyclic Chemistry     Full-text available via subscription  
Progress in Lipid Research     Hybrid Journal   (Followers: 2)
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: 43)
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: 30)
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 Científica : Instituto de Investigaciones Químicas y Biológicas de la Facultad de Ciencias Químicas y Farmacia. Universidad de San Carlos de Guatemala     Open Access  
Revista Colombiana de Química     Open Access  
Revista Cubana de Química     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  
Revista Virtual de Química     Open Access  
RSC Advances     Partially Free   (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: 37)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 15)
Separation & Purification Reviews     Hybrid Journal   (Followers: 9)
Separation Science and Technology     Hybrid Journal   (Followers: 12)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 2)
Smart Materials Research     Open Access   (Followers: 4)
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: 24)
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: 92)
Talanta     Hybrid Journal   (Followers: 14)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 104)
Tetrahedron Letters     Hybrid Journal   (Followers: 111)
Tetrahedron: Asymmetry     Hybrid Journal   (Followers: 33)
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: 1)
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: 2)
Turkish Journal of Biochemistry     Open Access  
Turkish Journal of Chemistry     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)

  First | 1 2 3 4 | 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]
  • Accurate estimation of electrostatic binding energy with Poisson-Boltzmann
           equation solver DelPhi program
    • Authors: Anbang Li, Kaifu Gao
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Poisson–Boltzmann (PB) model is a widely used implicit solvent approximation in biophysical modeling because of its ability to provide accurate and reliable PB electrostatic salvation free energies ([math] as well as electrostatic binding free energy ([math] estimations. However, a recent study has warned that the 0.5[math]Å grid spacing which is normally adopted can produce unacceptable errors in [math] estimation with the solvent excluded surface (SES) (Harris RC, Boschitsch AH and Fenley MO, Influence of grid spacing in Poisson–Boltzmann equation binding energy estimation, J Chem Theory Comput 19: 3677–3685, 2013). In this work, we investigate the grid dependence of the widely used PB solver DelPhi v6.2 with molecular surface (MS) for estimating both electrostatic solvation free energies and electrostatic binding free energies. Our results indicate that, for the molecular complex and components the absolute errors of [math] are smaller than that of [math], and grid spacing of 0.8[math]Å with DelPhi program ensures the accuracy and reliability of [math]; however, the accuracy of [math] largely relies on the order of magnitude of [math] itself rather than that of [math] or [math]. Our findings suggest that grid spacing of 0.5[math]Å is enough to produce accurate [math] for molecules whose [math] are large, but finer grids are needed when [math] is very small.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-11-17T02:10:16Z
      DOI: 10.1142/S0219633616500711
       
  • DFT study of the physicochemical properties of A- and B-type procyanidin
           oligomers
    • Authors: Ana María Mendoza-Wilson, Francisco Javier Carmelo-Luna, Humberto Astiazarán-García, Bertha I. Pacheco-Moreno, Iván Anduro-Corona, María Lucila Rascón-Durán
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The objective of this study was to determine the physicochemical properties of the oligomers of procyanidins (PCs) including PA1, PA2, PB1, PB2, PC1 and a B-type tetramer, taking into account of their conformations related to the interflavan links using the density functional theory (DFT). This information may provide useful insight into the potential effect of physicochemical properties on the absorption of PCs. The results indicate that A-type and B-type PCs in all of their conformations tend to be more stable in water than in octanol, showing a hydrophilic character due to their negative log [math] values, which increase with the degree of polymerization (DP). The studied PCs, including the B-type tetramer, can achieve an appropriate molecular size (i.e. width and length) that can allow them to pass through the pores in the paracellular route in the human small intestine. The factor that could limit the absorption of the PC oligomers with increases in size is the higher number of hydroxyl groups exposed to the outside of the molecule due to their potential to interact with other molecules, which is based on electrostatic potential maps.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-11-03T06:16:29Z
      DOI: 10.1142/S0219633616500693
       
  • Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by
           8-oxoguanine deaminase: A combined QM/MM molecular dynamics study
    • Authors: Xin Zhang, Yuan Zhao, Xinli Duan, Hui N. Zhang, Zexing Cao, Yirong Mo
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The deamination reaction of 8-oxoguanine (8-oxoG) catalyzed by 8-oxoguanine deaminase (8-oxoGD) plays a critically important role in the DNA repair activity for oxidative damage. In order to elucidate the complete enzymatic catalysis mechanism at the stages of 8-oxoguanine binding, departure of 2-hydroxy-1H-purine-6,8(7H,9H)-dione from the active site, and formation of 8-oxoxanthine, extensive combined QM(PM3)/MM molecular dynamics simulations have been performed. Computations show that the rate-limiting step corresponds to the nucleophilic attack from zinc-coordinate hydroxide group to free 8-oxoguanine. Through conformational analyses, we demonstrate that Trp115, Trp123 and Leu119 connect to O8@8-oxoguanine with hydrogen bonds, and we suggest that mutations of tryptophan (115 and 123) to histidine or phenylalanine and mutation of leucine (119) to alanine could potentially lead to a mutant with enhanced activity. On this ground, a proton transfer mechanism for the formation of 8-oxoxanthine was further discussed. Both Glu218 and water molecule could be used as proton shuttles, and water molecule plays a major role in proton transfer in substrate. On the other hand, comparative simulations on the deamination of guanine and isocytosine reveal that, for the helping of hydrogen bonds between O8@8-oxoguanine and enzyme, O8@8-oxoguanine is the fastest to be deaminated among the three substrates which are also supported by the experimental kinetic constants.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-10-25T03:37:09Z
      DOI: 10.1142/S0219633616500668
       
  • Numerical investigation of the growth kinetics for macromolecular
           microsphere composite hydrogel based on the TDGL equation
    • Authors: Dating Wu, Hui Zhang
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      We present results of a detailed numerical investigation of the phase separation kinetic process of the macromolecular microsphere composite (MMC) hydrogel. Based on the Flory-Huggins-de Gennes-like reticular free energy, we use the time-dependent Ginzburg–Landau (TDGL) mesoscopic model (called MMC-TDGL model) to simulate the phase separation process. Domain growth is investigated through the pair correlation function. Then we obtain the time-dependent characteristic domain size, which reflects the growth kinetics of the MMC hydrogel. The results indicate that the growth law based on the MMC-TDGL equation is consistent with the modified Lifshitz–Slyozov theory.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-10-14T09:52:05Z
      DOI: 10.1142/S0219633616500644
       
  • Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2,
           4, 6-cycloheptatrien-1-one in the gas phase and solution: Substituent
           effects and their positions
    • Authors: Narges Khatoon Attaran Toosy, Heidar Raissi, Maryam Zaboli
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The density functional theory (DFT) method with 6-311[math]G[math] basis set has been used to calculate the intramolecular hydrogen bond, molecular structure, vibrational frequencies, nuclear quadrupole resonance (NQR) parameters, 1HNMR, and resonance parameters of 2-Amino-2, 4, 6-cycloheptatrien-1-one (2-amino tropone) and its 18 derivatives in 5 positions. The natural bonding orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been studied. The strongest and weakest hydrogen bonds exist for NO2 substituent in R3 position and OH in R7 position, respectively. In general, the substituted systems in position 3 indicate the stronger hydrogen bond in comparison with the parent molecule (R[math]H), while, it is comparatively weaker for position 5. The energy of the N-H[math]O interaction is found to be medium in strength ([math][math]kJ mol[math] to [math][math]kJ mol[math]). The low [math], positive [math] values and [math] show that the nature of O [math] H bonding is electrostatic. Also, our theoretical results show that the hydrogen bond strength in solution phase and the first singlet excited state is weaker in comparison with the gas phase ground state.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-10-14T09:52:05Z
      DOI: 10.1142/S0219633616500632
       
  • Corrigendum: A high order predictor–corrector integration algorithm for
           first principle chemical dynamics simulations
    • Authors: Heng Wu, Shaofei Lu, Ningjia Zhu, Jialin Liu, Eduardo Colmenares, Yin Lu, Yu Zhuang, Yong Chen, William L. Hase
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.

      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-10-04T03:26:48Z
      DOI: 10.1142/S0219633616920012
       
  • Pb-free solders: Predicting of some physicochemical properties of
           Ag–Cu–Sn material at different temperatures
    • Authors: Rachida M’chaar, Mouloud El Moudane, Abdelaziz Sabbar, Ahmed Ghanimi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this paper, the surface tension, molar volume and density of liquid Ag–Cu–Sn alloys have been calculated using Kohler, Muggianu, Toop, and Hillert models. In addition, the surface tension and viscosity of the Ag–Cu–Sn ternary alloys at different temperatures have been predicted on the basis of Guggenheim and Seetharaman–Sichen equations, respectively. The results show that density and viscosity decrease with increasing tin and increasing temperature for the all studied models. While the surface tension shows a different tendency, especially for the Kohler and Muggianu symmetric models. On the other hand, the molar volume increases with increase of temperature and tin compositions. The calculated values of surface tension and density of Ag–Cu–Sn alloys are compared with the available experimental values and a good agreement was observed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-23T09:03:41Z
      DOI: 10.1142/S0219633616500620
       
  • A Computational Study on the Thermal Decomposition of
           Di(Tri)thiocarbonates
    • Authors: Jingjing Xia, Ping Wu
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Alkyl methyl di(tri)thiocarbonates can be thermally decomposed into alkenes. In this paper, theoretical calculations were used to calculate the thermal decomposition procedures. Six compounds, including ethyl, isopropyl and [math] dithiocarbonate and trithiocarbonate, were examined. For each decomposition, nine possible paths were considered, including the paths leading to the desired alkene products, as well as rearrangement and elimination reactions. This calculation was performed with the MP2/6-31G(d) method. Wiberg bond indices were also calculated to further reveal the reaction progress.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-23T09:03:41Z
      DOI: 10.1142/S0219633616500619
       
  • A first-principles study of the linear and nonlinear optical properties of
           isoxazole derivatives
    • Authors: Ahmad Irfan, Abdullah G. Al-Sehemi, Aijaz Rasool Chaudhry, Shabbir Muhammad
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The isoxazole derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. This study deals in depth investigation of two isoxazole derivatives, i.e. 2-[(E)-(3,4-Dimethylisoxazol-5-yl)iminomethyl]phenol (1) and 1-[(E)-(3,4-Dimethylisoxazol-5-yl)iminomethyl]-2-naphthol (2) with respect to the geometric, charge transport, optoelectronic and nonlinear optical properties by density functional theory (DFT) and time-dependent DFT. The comprehensible intra-molecular charge transfer (ICT) was conceived from HOMOs to LUMOs. Strength of the electron donor groups was investigated on the absorption wavelengths, emission wavelengths, ionization potentials (IPs), electron affinities (EAs), total/partial densities of states and structure-property relationship. The smaller hole reorganization energies and superior transfer integrals of isoxazole derivatives (1 and 2) than the electron ones are leading to higher hole intrinsic mobility values as compared to the electron mobility exhibit that these systems would be good hole transport contenders. The first hyperpolarizability values are about 19 and 21 times larger than that of urea suggesting that 1 and 2 can also be considered as potential contestants for NLO applications as well.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-16T06:04:23Z
      DOI: 10.1142/S0219633616500607
       
  • Stability differences in the NMR ensembles of amyloid [math] fibrils
    • Authors: Erik J. Alred, Malachi Phillips, Manikanthan Bhavaraju, Ulrich H. E. Hansmann
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Alzheimer’s Disease is characterized by the formation of amyloid beta (A[math] fibril plaques in the brain. These fibrils can be probed by solid state NMR (ssNMR), which leads to an ensemble of configurations that are compatible with the NMR signals. Typically, only the lowest energy conformer is considered in computer simulations that probe the stability of fibrils and their binding with drug candidates. This restriction could produce data that are not physiologically relevant if the NMR entries differ significantly in stability or binding affinities. In order to study this effect, we have investigated the variance in stability between members of NMR ensembles. Our test cases are a patient-derived A[math]-fibril model and two in vitro A[math]-fibril models from a previous study we performed on comparative stability. The latter two models allow us also to compare different staggering patterns. We observe significant variations in molecular flexibility, compactness and secondary structure, suggesting that the full NMR ensemble must be considered for a physiologically relevant description of A[math] fibrils.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-14T06:20:23Z
      DOI: 10.1142/S0219633616500590
       
  • DFT study of N-Heterocyclic Olefins-catalyzed carboxylative cyclization of
           CO2 with alkynol: A CO2-promoted hydrogen abstraction mechanism
    • Authors: Benfei Ye, Longhua Yang, Jianqi Sun, Chao Luo, Hongming Wang
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      DFT calculations have been carried out to study the detailed mechanisms of the carboxylative cyclization reaction between propargylic alcohols and CO2 catalyzed by N-Heterocyclic Olefins (NHO), as well as the molecular orbital theory. Results indicated that this type of reaction prefers a three steps mechanism controlled by free NHO rather than to be catalyzed by the NHO–CO2 adducts. For the first step, CO2 promotes the hydrogen transfer from alkynol to NHO to form the carboxylate, in which propargylic alcohols was deprotonated by the free NHO acted as the catalyst precursor to form the alkynol anion; meanwhile, alkynol anion captures carbon dioxide to form the carboxylate. We found this CO2 promoting Hydrogen abstraction mechanism would decrease the reaction energy barrier and increase releasing heat of this reaction. Secondly, a five-membered-ring intermediate is easily formed to generate carboxylate via an intramolecular ring-closing reaction. Finally, the production generated through a protonating process.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-09T07:13:51Z
      DOI: 10.1142/S0219633616500589
       
  • Systematic investigation of the stability of all dihydro isomers of the
           more stable C[math] fullerene isomer with [math] symmetry
    • Authors: Xiao-Yan Hou, Ablikim Kerim
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The local aromaticity of fullerene C[math] ([math] was studied using the bond resonance energy (BRE) method. The global aromaticity of all 349 possible isomers of C[math]H2 based on [math] symmetry was investigated using the topological resonance energy (TRE) method. The TRE results show that most of the C[math]H2 isomers have greater stability than C[math] ([math]. Based on the BRE results, the preferred addition sites of hydrogen atoms are discussed. The relationship between the addition sites and BREs is analyzed and discussed. We found that the addition sites of hydrogen atoms are strongly dependent on the magnitude of the parent cage BRE values. The most stable isomers of C[math]H2 are often produced by diminishing of the [math]-bonds from those sites in the parent cage at which are located the two carbon atoms with the lowest BRE values. Based on this rule, the preferred addition patterns for non-IPR fullerene cages can be easily predicted.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-09T07:13:50Z
      DOI: 10.1142/S0219633616500577
       
  • Encapsulation of Thiotepa and Altretamine as neurotoxic anticancer drugs
           in Cucurbit[n]uril ([math], 8) nanocapsules: A DFT study
    • Authors: Keyumars Hassanzadeh, Keivan Akhtari, Sara Sheikh Esmaeili, Azin Vaziri, Hedyeh Zamani, Mobina Maghsoodi, Shamim Noori, Atefeh Moradi, Pardis Hamidi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The encapsulation of Altretamine (ALT) and Thiotepa (THI) as neurotoxic anticancer drugs in Cucurbit[[math]]uril (CB[[math]]) family of macrocycles ([math],8) have been investigated and their potential in drug delivery, ability to provide physical and chemical stability, improving water solubility and decreasing the side effects have been studied using density functional theory (DFT) approach with B3LYP and the dispersion corrected functional WB97XD methods by employing the 3-21G* basis set. All the calculations were evaluated for gas phase and water as a pharmaceutical and biological solvent according to the polarizable continuum model (PCM). The non-covalent inter-molecular interactions between the host and guest parts were visualized using reduced density gradient analysis. The molecular characteristics for drugs, CB[[math]] and their complexes calculated and the global and local descriptors were employed to study the chemical stability of the host–guest complexes. The results show that the encapsulation of THI and ALT for both CB[7] and CB[8] energetically favorable and this can decrease the central nervous system (CNS) neurotoxicity, and increase the stability of THI in electrophilic and nucleophilic. Beside the CNS neurotoxicity reduction and increasing the stability in electrophilic and nucleophilic attacks, the solubility in water for ALT was improved.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-09-02T03:12:09Z
      DOI: 10.1142/S0219633616500565
       
  • Impact scenarios in boron carbide: A computational study
    • Authors: Isaac J. Sugden, David F. Plant, Robert G. Bell
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The effect of radiative impacts on the structure of boron carbide has been studied by both classical and ab initio simulations. As a part of this study, a new forcefield was developed for use in studying boron carbide materials. Impact scenarios in boron carbide were simulated in order to investigate the exceptional resistance of this material, and other icosahedral boron solids, to high-energy impact events. It was observed that interstitial defects created by radiative impacts are likely to be quenched locally, utilizing the high substitutional disorder of chains and cages in the boron carbide structure, rather than via impacted atoms recombining with their vacated lattice site.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-29T08:17:58Z
      DOI: 10.1142/S0219633616500553
       
 
 
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