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  Subjects -> CHEMISTRY (Total: 843 journals)
    - ANALYTICAL CHEMISTRY (47 journals)
    - CHEMISTRY (594 journals)
    - CRYSTALLOGRAPHY (22 journals)
    - ELECTROCHEMISTRY (26 journals)
    - INORGANIC CHEMISTRY (42 journals)
    - ORGANIC CHEMISTRY (45 journals)
    - PHYSICAL CHEMISTRY (67 journals)

CHEMISTRY (594 journals)            First | 1 2 3 4 5 6 | Last

Enzyme Research     Open Access   (Followers: 4)
European Chemical Bulletin     Open Access  
European Journal of Chemistry     Open Access   (Followers: 23)
European Journal of Histochemistry     Open Access   (Followers: 2)
European Journal of Medicinal Chemistry     Hybrid Journal   (Followers: 15)
European Online Journal of Natural and Social Sciences     Open Access   (Followers: 14)
Faraday Discussions     Full-text available via subscription   (Followers: 2)
Fitoterapia     Hybrid Journal   (Followers: 4)
Fluid Phase Equilibria     Hybrid Journal   (Followers: 4)
Fluorescent Materials     Open Access   (Followers: 1)
Folia Histochemica et Cytobiologica     Open Access  
Folia Microbiologica     Hybrid Journal   (Followers: 1)
Food Digestion     Hybrid Journal   (Followers: 6)
Food Security     Hybrid Journal   (Followers: 7)
Food Structure     Hybrid Journal   (Followers: 1)
Foundations of Chemistry     Hybrid Journal   (Followers: 3)
Frontiers in Chemistry     Open Access   (Followers: 1)
Frontiers of Chemical Science and Engineering     Hybrid Journal   (Followers: 1)
Frontiers of Chemistry in China     Hybrid Journal   (Followers: 2)
Fullerenes, Nanotubes and Carbon Nanostructures     Hybrid Journal   (Followers: 5)
Fundamentals of Interface and Colloid Science     Full-text available via subscription   (Followers: 6)
Future Medicinal Chemistry     Full-text available via subscription   (Followers: 4)
Gels     Open Access  
Geochemical Transactions     Open Access   (Followers: 2)
GFF     Hybrid Journal  
Global Journal of Chemistry     Open Access   (Followers: 1)
Glycobiology Insights     Open Access   (Followers: 1)
Graphene     Open Access   (Followers: 13)
Graphene     Full-text available via subscription   (Followers: 2)
Green and Sustainable Chemistry     Open Access   (Followers: 4)
Green Chemistry Letters and Reviews     Open Access   (Followers: 4)
Green Processing and Synthesis     Hybrid Journal   (Followers: 1)
GSTF Journal of Chemical Sciences (JChem)     Open Access  
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: 3)
Handbook of Vapor Pressure     Full-text available via subscription  
Helvetica Chimica Acta     Hybrid Journal   (Followers: 11)
Heritage Science     Open Access   (Followers: 3)
Heteroatom Chemistry     Hybrid Journal   (Followers: 2)
High Energy Chemistry     Hybrid Journal  
Hungarian Journal of Industry and Chemistry     Open Access  
Hydrogels     Open Access  
Indian Chemical Engineer     Hybrid Journal   (Followers: 4)
Indian Journal of Chemical Technology (IJCT)     Open Access   (Followers: 11)
Indian Journal of Chemistry - Section B (IJC-B)     Open Access   (Followers: 6)
Indian Journal of Natural Products and Resources (IJNPR)     Open Access   (Followers: 3)
Indonesian Journal of Chemical Science     Open Access  
Industrial & Engineering Chemistry     Full-text available via subscription   (Followers: 10)
Industrial Chemistry Library     Full-text available via subscription   (Followers: 4)
Inorganic Chemistry     Full-text available via subscription   (Followers: 24)
Inorganic Chemistry Communications     Hybrid Journal   (Followers: 9)
Inorganic Materials     Hybrid Journal   (Followers: 3)
Inorganica Chimica Acta     Hybrid Journal   (Followers: 5)
Instrumentation Science & Technology     Hybrid Journal   (Followers: 5)
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: 14)
International Journal of Advanced Chemistry     Open Access  
International Journal of Analytical Mass Spectrometry and Chromatography     Open Access   (Followers: 5)
International Journal of Bioassays     Open Access   (Followers: 5)
International Journal of Biological and Chemical Sciences     Open Access   (Followers: 7)
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: 4)
International Journal of Chemical and Life Sciences     Open Access   (Followers: 4)
International Journal of Chemical Kinetics     Hybrid Journal   (Followers: 5)
International Journal of Chemical Technology     Open Access   (Followers: 4)
International Journal of Chemistry     Open Access   (Followers: 11)
International Journal of Chemoinformatics and Chemical Engineering     Full-text available via subscription   (Followers: 2)
International Journal of Corrosion     Open Access   (Followers: 13)
International Journal of High Throughput Screening     Open Access   (Followers: 2)
International Journal of Materials and Chemistry     Open Access   (Followers: 5)
International Journal of Medicinal Chemistry     Open Access   (Followers: 7)
International Journal of Minerals, Metallurgy, and Materials     Hybrid Journal   (Followers: 12)
International Journal of Molecular Imaging     Open Access  
International Journal of Molecular Sciences     Open Access   (Followers: 1)
International Journal of Nano Dimension     Open Access   (Followers: 2)
International Journal of Nonferrous Metallurgy     Open Access   (Followers: 3)
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: 7)
International Journal of Tryptophan Research     Open Access  
International Letters of Chemistry, Physics and Astronomy     Open Access  
Iranian Polymer Journal     Hybrid Journal   (Followers: 5)
Israel Journal of Chemistry     Full-text available via subscription   (Followers: 2)
JBIC Journal of Biological Inorganic Chemistry     Hybrid Journal   (Followers: 4)
JCP : BioChemical Physics     Hybrid Journal   (Followers: 2)
JOT Journal für Oberflächentechnik     Hybrid Journal  
JOT-International Surface Technology     Hybrid Journal   (Followers: 2)
Journal of Chromatography & Separation Techniques     Open Access   (Followers: 11)
Journal of Thermodynamics & Catalysis     Open Access   (Followers: 4)
Journal of Adhesion     Hybrid Journal   (Followers: 7)
Journal of Adhesion Science and Technology     Hybrid Journal   (Followers: 7)
Journal of Advanced Oxidation Technologies     Full-text available via subscription   (Followers: 1)
Journal of Advances in Chemistry     Open Access   (Followers: 5)
Journal of Agricultural and Food Chemistry     Full-text available via subscription   (Followers: 20)
Journal of Agricultural Chemistry and Environment     Open Access  
Journal of Amino Acids     Open Access   (Followers: 2)

  First | 1 2 3 4 5 6 | Last

Journal Cover Journal of Theoretical and Computational Chemistry
  [SJR: 0.364]   [H-I: 17]   [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  [119 journals]
  • Author Index Volume 14 (2015)
    • Abstract: Journal of Theoretical and Computational Chemistry, Volume 14, Issue 08, December 2015.

      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-01-18T04:06:10Z
      DOI: 10.1142/S0219633615990011
       
  • Photodetached electron spectrum of H[math] near a surface having spherical
           dent
    • Authors: Muhammad Haneef, Bakhtawar, Suneela Arif, Jehan Akbar, Nasrullah Shah
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The detached electron flux and photodetachment cross section are derived using the theoretical imaging method and quantum approach for system comprising of hydrogen negative ion (H[math]) placed near a surface having spherical dent. The dent is modeled like a spherical concave surface. It is observed that the spherical dent generates additional oscillatory and smooth structure in the detached electron flux and photodetachment cross section, respectively. The radius of curvature, inter-ion surface distance and the dent factor strongly manipulate the results. When the inter-ion surface distance is equal to the focal length of the concave surface, the detached electron flux and photodetachment cross section are not well behaved. The photodetachment cross section is also not well behaved for the inter-ion surface distance equal to the radius of curvature. The focus and center of curvature of the concave surface act as a spherical singularity. This study gives new understanding on the photodetachment of negative ions in the vicinity of concave surfaces.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-12-01T03:42:48Z
      DOI: 10.1142/S0219633615500637
       
  • Conformation and electronic structure of Carbidopa. A QM/MD study
    • Authors: Ghader M. Sukker, Nuha Wazzan, Ashour Ahmed, Rifaat Hilal
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Carbidopa (CD) is a drug used in combination with L-dopa (LD) in treatment of Parkinson’s disease (PD). CD is an inhibitor for enzyme decarboxylase, yet its mode of action is not entirely known although it is believed to involve enzyme shape recognition. The present work attempts to investigate the conformational preferences of CD. Tight geometry optimization at the density functional theory (DFT)/B3LYP/6-311[math]G** level of theory has been carried out. The shallow nature of the potential energy surface (PES) and the presence of several local minima within a small energy range necessitate the launching of DFT-based molecular dynamics (MD) simulations. Two MD experiments were submitted for 35,000 points each. The complete trajectory in time domain of 10.5 ps is analyzed and discussed. The global minimum energy structure of CD is localized and identified by subsequent frequency calculations. The quantum theory of atom in molecules (QTAIMs) is used to extract and compare the quantum chemical topology features of the electron density distribution in CD and LD. Bonding characteristics are analyzed and discussed within the natural bond orbital (NBO) framework.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-12-01T03:42:47Z
      DOI: 10.1142/S0219633616500024
       
  • Theoretical investigation of [Ru(tpy)[math], [Ru(tpy)(bpy)(H2O)][math] and
           [Ru(tpy)(bpy)(Cl)][math] complexes in acetone revisited: Inclusion of
           strong spin–orbit couplings to quantum chemistry calculations
    • Authors: Kenji Mishima, Takumi Kinoshita, Michitoshi Hayashi, Ryota Jono, Hiroshi Segawa, Koichi Yamashita
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In the present paper, we theoretically reinvestigate structural properties, and photo-physical and chemical characteristics and electronic absorption spectra of three kinds of ruthenium polypyridyl complexes [Ru(tpy)[math], [Ru(tpy)(bpy)(H2O)][math], and [Ru(tpy)(bpy)(Cl)][math] complexes in acetone (tpy[math]2,2[math],2[math]-terpyridine and bpy[math]2,2[math]-bipyridine). In particular, the experimental absorption spectra of these complexes are revisited theoretically in detail and are simulated using the first-order perturbation theory based on time-dependent density functional theory (TD-DFT) where the first-order perturbation term is the spin–orbit (SO) coupling Hamiltonian, and quantum chemistry calculations based on various functionals and basis sets. It was found that in general the theory including SO coupling can reproduce experimental data better than the simple quantum chemistry calculation neglecting SO coupling, which indicates that SO coupling is very important to understand the optical features of these complexes and that therefore the mixing between singlet and triplet states is strong due to the large SO coupling constant of Ru atom involved in these complexes. This suggests the fact that the disagreement between the experimental and calculated absorption spectra was found in TDB3LYP/(SDD with triple-[math] for Ru and 6-31G* for others) [Jakubikova EJ et al., Inorg Chem 48:10720, 2009] can be tracked down to the neglect of SO couplings. It was also found that the choice of the DFT functionals and basis sets is crucial for a good theoretical reproduction of experimental data.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-12-01T03:42:42Z
      DOI: 10.1142/S0219633616500012
       
  • Effects of heme binding on myoglobin folding
    • Authors: Erbin He, Weitong Ren, Jun Wang, Wenfei Li, Wei Wang
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Many proteins contain cofactors, such as heme, ATP and metal ions. Binding of cofactors is not only essential for their biological functions, but also can reshape the intrinsic energy landscape of protein molecules and modulate the folding and stability. However, the molecular mechanism of cofactor coupled protein folding is not well understood. In this work, we study the cofactor coupled folding of myoglobin, which is a typical cofactor (heme) containing protein, by performing molecular dynamics simulations with a structure-based protein model developed based on the energy landscape theory. We showed that the heme binding increases the stability of the myoglobin. More importantly, the heme binding tends to increase the protein folding cooperativity, and switch the folding process from a “three-state” mechanism to a “two-state” mechanism. We also showed that the folding pathways of the myoglobin can be modulated by the heme binding. By performing comparative simulations, we revealed that the above effects of heme binding are resulted from the heme induced folding of F-helix, which is otherwise unstructured at apo state, and the heme mediated contacting interactions around the heme binding site. The simulation results are consistent with available experimental data, and provide insights into the molecular mechanism of the effects of cofactor binding on the protein folding and stability.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-11-02T03:25:42Z
      DOI: 10.1142/S0219633615500595
       
  • Molecular structure, spectroscopic (IR, Raman, Ultra Violet-Visible) and
           nonlinear optical investigation on DCBLPZ
    • Authors: Mohammed Shkir, V. K. Jain, S. AlFaify, M. M. Abutalib, I. S. Yahiya, M. Ajmal Khan
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Dichlorobis(L-proline) zinc(II) (DCBLPZ) is an excellent nonlinear optical (NLO) material because of its ability to exhibit high second harmonic generation and having significant optical transparency. In this work, electro-optical properties of the titled material has been thoroughly investigated by Hartree–Fock (HF) and Density functional theory using different basis sets in C1 symmetry. The calculated geometrical parametres and vibrational frequencies were found to be in good agreement with reported experimental results. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) studies were carried out to understand the intramolecular charge transfer within the molecule. Total dipole moment ([math]), polarizability ([math]), anisotropy of polarizability ([math] and first hyperpolarizability ([math]) values were calculated. The static first hyperpolarizability value is found to be six times higher than urea. Ultra violet-visible spectrum of DCBLPZ molecule was calculated by time-dependent density functional theory (TD-DFT) in gas phase using different functionals. The calculated value of absorption wavelength was found at 234[math]nm using TD-B3LYP/[math]* level of theory and was in good experimental value (230[math]nm) than other applied methods. Our results give us flexibilty to predict about possible intramolecular charge transfer from both the chlorine atoms toward both the proline units through zinc atom in the studied metallic complex. The other important parametres such as frontier molecular orbital’s (FMO), global reactivity descriptors and molecular electrostatic potential have also been calculated and discussed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-11-02T03:25:42Z
      DOI: 10.1142/S0219633615500613
       
  • Static second hyperpolarizability of twisted ethylene: A comprehensive
           computational study
    • Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Twisted conformations of ethylene molecule have diradical character and the second hyperpolarizability of these conformations is best described by the multiconfigurational self consistence field theory (MCSCF) wave function. Present calculation indicates that unrestricted density functional theory (UDFT) predicts second hyperpolarizability which is qualitatively correct for the intermediate diradical region. However, for the two extremities, i.e. rear diradical region and near diradical region, the second hyperpolarizability obtained by UDFT methods differ significantly from the MRCISD result. The BHHLYP and LC-BLYP ([math]) results of [math] are found to be in good agreement with the MRCISD result. Using the spin-projected UDFT methods almost similar results are obtained. The reasonably fair agreement between the calculated results of second hyperpolarizability obtained at the MRCISD and CASSCF(4,4) levels demonstrates that static electron correlation is the dominant feature of twisted ethylene.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-10-27T07:23:47Z
      DOI: 10.1142/S0219633615500601
       
  • The X ([math], Cl, I) effect on the photoassociation of H+X [math] HX
    • Authors: Wei Gao, Bin-Bin Wang, Yong-Chang Han, Shu-Lin Cong
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      This work explores the vibrational state-selective photoassociation (PA) in the ground state of the HX ([math], Cl, I) molecule by solving the time-dependent Schrödinger equation. For the three systems, the vibrational level of [math] is set to be the target state and the PA probability of the target state is calculated and compared by considering different initial collision momentums. It is found that the PA probabilities are in accordance with Franck–Condon overlap integral for the HI and HCl systems, but it is not the case for the HF system. Moreover, for the HF system, it is shown that the PA probability of the target state is largest and the multiphoton transition is more likely to occur.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-10-27T07:23:47Z
      DOI: 10.1142/S0219633615500625
       
  • Comparison of the selectivity of [M(12-Crown-4)][math] (M=Li[math],
           Na[math], K[math]) complexes for halide anions and some neutral molecules;
           a computational study
    • Authors: Faranak Dastineh, Sadegh Salehzadeh, Mehdi Bayat, Yazdan Maghsoud
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A theoretical study on the selectivity of a series of [M(12C4)][math] (M = Li[math], Na[math], K[math], 12C4 = 12-crown-4) complexes for F[math], Cl[math] and Br[math] anions and a number of neutral molecules (CH3CN, CH3OH, NH3, H2O, py, and 12C4) is reported. At first, it was shown that in the gas phase among all studied halide anions and neutral molecules, halides have much more bonding interaction with all [M(12C4)][math] cations. Calculated interaction energies of above anions and [M(12C4)][math] cations decrease from F[math] to Br[math]. Also the interaction energy of halide anions with [M(12C4)][math] complexes, decreases from [Li(12C4)][math] to [K(12C4)][math]. The electron decomposition analysis showed that the bond between [M(12C4)][math] complexes and both the neutral and anion guests is mainly electrostatic in nature. Then the selectivity of [M(12C4)][math] complexes for studied anions and neutral molecules are compared in methanol, acetone, acetonitrile, and nitromethane solutions. It was shown that both the desolvation process of reactants and the strength of host–guest interactions have significant effect on the selectivities. Thus the selectivity of [Li(12C4)][math] cation for NH3 and H2O neutral molecules in solution, in contrast to the gas phase, is higher than that for bromide anion. The results of calculations showed that all [M(12C4)][math] complexes, specially [Li(12C4)][math], have high selectivity for F[math] over other halide anions and neutral molecules.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-10-12T02:12:10Z
      DOI: 10.1142/S0219633615500571
       
  • In silico modeling of aspalathin and nothofagin against SGLT2
    • Authors: Wei Liu, Huanjie Wang, Fancui Meng
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Aspalathin and nothofagin are the major dihydrochalcones found in rooibos (Aspalathus linearis), which display anti-diabetic activities, but the mechanism is still unclear. In this paper, hSGLT2 (human sodium dependent glucose co-transporter 2), a target for diabetes mellitus, was built using homology modeling method. Molecular docking and dynamics simulations were carried out on aspalathin, nothofagin and SGLT2 complexes with dapagliflozin as positive control. The results show that both the binding energies and binding modes of aspalathin and nothofagin are similar to dapagliflozin, indicating that either component of rooibos may exhibit anti-diabetic effects through inhibiting SGLT2 receptor. However, the predicted permeability value of aspalathin and nothofagin is low, which may cause poor absorption, resulting in weak SGLT2 inhibition. Calculation results elucidate the possible inhibiting mechanism of aspalathin and nothofagin against SGLT2, and therefore enhance our understanding of anti-diabetic activities of rooibos.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-10-07T02:55:05Z
      DOI: 10.1142/S021963361550056X
       
  • Assessing density functionals for the prediction of thermochemistry of
           Ti–O–Cl species
    • Authors: Yingbin Ge, Douglas DePrekel, Kui-Ting Lam, Kevin Ngo, Phu Vo
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Titanium dioxide (TiO2) nanoparticles are widely used in contaminant remediation, photocatalysis and solar cell manufacturing. The low-cost production of TiO2 nanoparticles via the combustion of titanium tetrachloride (TiCl4) in oxygen is thus an important industrial process. To accurately model the flame synthesis of TiO2 nanoparticles, reliable thermodynamic data of Ti–O–Cl species are indispensable but often unavailable. We therefore carried out benchmark calculations, using the left-eigenstate completely renormalized singles, doubles and perturbative triples (CR-CC(2,3), aka CR-CCL) method with the cc-pVTZ basis set, to obtain the equilibrium structures and vibrational frequencies of selected Ti–O–Cl species; we then performed single-point CCSD(T)/aug-cc-pVLZ ([math]–5) calculations to extrapolate the CCSD(T)/CBS energies. After analyzing the experimental and calculated enthalpy of selected Ti–O–Cl species, the standard enthalpy of formation of the TiOCl2 molecule is determined to be [math]600.5[math]kJ/mol at 298[math]K. The standard enthalpy of all other Ti–O–Cl species are determined accordingly. Finally, we assessed the accuracy of 42 popular density functionals for the Ti–O–Cl species. Among these assessed functionals, the B98 functional, tightly followed by B97-1 and B3LYP, exhibits the best overall performance in the prediction of the thermochemistry of the Ti–O–Cl species.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-10-07T02:55:04Z
      DOI: 10.1142/S0219633615500558
       
 
 
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