for Journals by Title or ISSN
for Articles by Keywords
  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)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (603 journals)            First | 1 2 3 4 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
Journal of Theoretical Chemistry     Open Access  
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: 36)
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: 3)
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: 5)
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: 69)
Nature Protocols     Full-text available via subscription   (Followers: 56)
New Journal of Chemistry     Full-text available via subscription   (Followers: 23)
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: 15)
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: 85)
Organometallics     Full-text available via subscription   (Followers: 15)
Organosulfur Chemistry     Full-text available via subscription   (Followers: 1)
Oxidation of Metals     Hybrid Journal   (Followers: 20)
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: 23)
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: 56)
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: 44)
Pure and Applied Chemistry     Full-text available via subscription   (Followers: 7)
Química Nova     Open Access  
Quimica Viva     Open Access  
Radiochemistry     Hybrid Journal   (Followers: 3)
Rapid Communications in Mass Spectrometry     Hybrid Journal   (Followers: 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: 31)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 15)
Separation & Purification Reviews     Hybrid Journal   (Followers: 8)
Separation Science and Technology     Hybrid Journal   (Followers: 11)
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: 7)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 7)
Spectroscopy and Spectral Analysis     Full-text available via subscription  
Starch / Staerke     Hybrid Journal   (Followers: 4)
Steel Research International     Hybrid Journal   (Followers: 27)
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: 31)
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: 61)
Synthesis     Hybrid Journal   (Followers: 89)
Talanta     Hybrid Journal   (Followers: 13)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 91)
Tetrahedron Letters     Hybrid Journal   (Followers: 104)
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: 3)
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]
  • 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
  • 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
  • Molecular dynamics simulation and free energy analysis of the interaction
           of platinum-based anti-cancer drugs with DNA
    • Authors: Seifollah Jalili, Mina Maddah, Jeremy Schofield
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Cisplatin and oxaliplatin are two widely-used anti-cancer drugs which covalently bind to a same location in DNA strands. Platinum agents make intrastrand and interstrand cross-links with the N7 atoms of guanine nucleotides which prevent DNA from polymerization by causing a distortion in the double helix. Molecular dynamics simulations and free energy calculations were carried out to investigate the binding of two platinum-based anti-cancer drugs with DNA. We compared the binding of these drugs which differ in their carrier ligands, and hence their potential interactions with DNA. When a platinum agent binds to nucleotides, it causes a high amount of deformation in DNA structure. To find the extent of deformation, torsion angles and base pair and groove parameters of DNA were considered. These parameters were compared with normal B-DNA which was considered as the undamaged DNA. The formation of hydrogen bonds between drugs and DNA nucleotides was examined in solution. It was shown that oxaliplatin forms more hydrogen bonds than cisplatin. Our results confirm that the structure of the platinated DNA rearranges significantly and cisplatin tries to deform DNA more than oxaliplatin. The binding free energies were also investigated to understand the affinities, types and the contributions of interactions between drugs and DNA. It was concluded that oxaliplatin tendency for binding to DNA is more than cisplatin in solvent environment. The binding free energy was calculated based on the MM/PBSA and MM/GBSA methods and the results of QM/MM calculations verified them.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-15T06:09:03Z
      DOI: 10.1142/S0219633616500541
  • Influence of the geometric isomers on the radical scavenging properties of
           3,5-dicaffeoylquinic acid: A DFT study in vacuo and in solution
    • Authors: Mpho M. Makola, Ntakadzeni E. Madala, Ian A. Dubery, Paul A. Steenkamp, Mwadham. M. Kabanda
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      3,5-Dicaffeoylquinic acid (diCQA) is a part of the chlorogenic acid group of compounds, largely isolated from food sources and possessing potent antioxidant activity. Only the trans–trans isomer exists in nature, however, abiotic stresses, such as UV-radiation, give rise to cis isomers. There have been no reports on the antioxidant activity of the cis isomers. The current study, performed using the B3LYP/6-311[math]G(d,p) method, is aimed at investigating and comparing the antioxidant properties of the geometrical isomers of 3,5-diCQA. The study is conducted by checking the molecules’ ability for two main radical scavenging mechanisms, hydrogen atom transfer (HAT) and electron transfer (ET). A separate DPPH assay experimental study performed in this study shows that all the geometrical isomers are potent radical scavengers. The lowest O[math]H bond dissociation enthalpy value (70.599 kcal/mol) corresponds to the trans–trans isomer and is comparable to that of gallic acid, a commercially available antioxidant. The lowest ionization potential value corresponds to the cis–cis isomer (149.54[math]kcal/mol), indicating that it is best antioxidant, in terms of ET mechanism.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-10T06:22:08Z
      DOI: 10.1142/S0219633616500528
  • Coherent phase control of population transfer through ladder system in two
           laser pulses with [math] and [math]
    • Authors: Ying-Yu Niu, Rong Wang, Ming-Hui Qiu, Jun-Ling Xiu
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The ladder transitions controlled by two harmonic pulses are investigated theoretically using a time-dependent quantum wave packet method for the ground electronic state of HF molecule. By choosing [math], [math] and [math] schemes, the population can be transferred to target states [math]. The population distribution can be controlled by the average amplitude of total electric field which depends on the relative phase of two pulses. With the variation of the relative phase between [math] and [math] pulses, the variation of population has a period of [math]. For [math] and [math] schemes, the population distributions show oscillation behavior with a period of [math] by varying the relative phase. The two harmonic pulses can realize a nearly complete population transfer to the target state.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-10T06:22:06Z
      DOI: 10.1142/S021963361650053X
  • Comparative analysis of interactions between the hydropyridine
           dicarboxylate derivatives and different proteins by molecular docking and
           charge density analysis
    • Authors: Yanjiao Qi, Yaming Zhao, Xiaoe Wang, Huining Lu, Nengzhi Jin
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Molecular docking and charge density analysis were carried out to understand the geometry, charge density distribution and electrostatic properties of one of newly synthesized 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates (PDE), which is regarded as the best [math]-Glucosidase inhibitor among the hydropyridine dicarboxylate derivatives. The different bonding models of the PDE molecule in the active sites of proteins Human serum albumin (HSA) and Saccharomyces cerevisiae [math]-glucosidase (SAG) are firstly compared, which is important to understand the different intermolecular interactions between drug-transport protein and drug-target protein. The deformation density maps suggest that the electron densities of the PDE molecule are redistributed when it presents in the active sites. When the molecule presents in the active site of the SAG, it is evident to find that the negative region does not appear at the vicinity of the oxygen atoms on one of the carboxylic acid dimethyl ester group. Frontier molecular orbital density distributions for the PDE molecule are similar in all forms. The highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) energy gaps in the active sites are higher than that of the molecule in pure solution phase. It is generally noticed that all of the orientations of the dipole moment vectors are reoriented in both active sites. These fine details at electronic level allow to better understand the exact drug-transport protein and drug-target protein interactions.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-10T06:22:05Z
      DOI: 10.1142/S0219633616500504
  • Behavior of potential energy surface of C–X bonds in presence of solvent
           and external electric field: A DFT study
    • Authors: Himakshi Sharma, Bhabesh Chandra Deka, Pradip Kr. Bhattacharyya
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The effect of external perturbations, namely solvent and external electric field on potential energy surface (PES) and bond dissociation energy of C–X (X[math]F, Cl, Br, N, O) bonds has been studied in the light of density functional theory (DFT). The study reveals that presence of solvent as well as external electric field changes the curvature of the PES significantly. Bond dissociation energy significantly drops in presence of both the external perturbation.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-10T06:22:03Z
      DOI: 10.1142/S0219633616500516
  • Ionic liquid supported acid additive stabilizes the transition structure
           of organocatalytic asymmetric direct aldol reaction by proton donation: A
           quantum mechanical study
    • Authors: Kuheli Chakrabarty, Atanu Basak, Animesh Ghosh, Gourab Kanti Das
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      ONIOM studies were performed on the transition structure (TS) of organocatalytic direct aldol reaction by using ionic liquid supported benzoic acid (ILS-PhCO2H) as an additive. Results obtained from this computation suggest direct involvement of ILS-PhCO2H in the TS as a proton donor. It has also come out from the present study that, the counter ion of the ILS-acid additive may also play significant role to maintain the proper TS geometry by holding the organocatalyst and the acid additive close together during the course of reaction.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-08-03T03:29:25Z
      DOI: 10.1142/S0219633616500498
  • A theoretical study on the antioxidant properties of methoxy-substituted
           chalcone derivatives: A case study of kanakugiol and pedicellin through
           their Fe (II and III) coordination ability
    • Authors: Kemoabetswe R. N. Serobatse, Mwadham M. Kabanda
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A theoretical study on the antioxidant properties of two chalcone derivatives, kanakugiol and pedicellin, is performed by considering their Fe[math] and Fe[math] coordination ability. The objective of the study is to elucidate the factors influencing the stability of the isolated conformers, the nature of the complexes, metal[math]ligand stability, metal ion affinities (MIA) and electronic properties of the cations before and after coordination to the ligand. The study is performed using the B3LYP/6–311[math]G(2d,p)//B3LYP/6–31[math]G(d,p) method. The LANL2DZ pseudopotential is selected to describe the Fe[math] ions. Time-dependent density functional theory (TDDFT) method is used to assess the electronic UV–Vis spectra of the isolated chalcones and their complexes with Fe[math] ions. The results suggest that the preferred complexes are those in which the Fe ion is coordinated at the hydroxyl-methoxy and hydroxyl-keto sites for kanakugiol and methoxy-keto site for pedicellin. Both kanakugiol and pedicellin have potential to chelate iron ions as demonstrated by their high MIA values in vacuo and in water solution. However, the ability of pedicellin to chelate iron is slightly lower than that of kanakugiol, indicating that the presence of the hydroxyl group has an effect of enhancing the metal binding abilities of the chalcone derivatives. In all the complexes obtained in vacuo, kanakugiol and pedicellin exhibit the ability to reduce the Fe[math] ion. In water solution (which mimics the environment in biological systems or studies performed in vivo), Fe[math] is reduced to Fe[math] upon coordination to the ligand while the oxidation number of Fe[math] upon coordination to the ligand remains virtually unchanged.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-15T05:34:04Z
      DOI: 10.1142/S0219633616500486
  • Behavioral pattern exploration of single guest, hexadecane-1,16-diol and
           hexadecane in urea inclusion compounds via molecular dynamics simulation
    • Authors: Siti Fatimah Zaharah Mustafa, Hasmerya Maarof, Mohammed Abu Naser, Hassan H. Abdallah, Ahmad Irfan, Rashid Ahmed
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The urea inclusion compounds, a unique polar organic crystalline complex, are considered as a potential candidate for a molecular separator of long chain alkane molecule. A well-defined structure of the crystalline channel systems constructed from hydrogen bonding arrangement of the urea molecules, can be used to understand the fundamental aspects of the processes involving ions or molecules transportation. To do so, in our work, molecular dynamics approach is implemented to understand the behavioral pattern of the hexadecane-1,16-diol and hexadecane guests’ related to translational and rotational orientation along the urea tunnel. Our obtained results reveal that high interaction of hexadecane-1,16-diol with urea host molecules offers a restricted environment inside urea tunnel, resulting in slowing down the guest movement. Hexadecane guest system, on the contrary, exhibits lower interaction whereby the translational and rotational movement is faster. Moreover, as the distance increases (along [math]-axis) in the urea tunnel, both guest systems favor a clockwise rotational orientation. Preference of the respected orientation indicates the influence of chiral urea tunnel on achiral guests that is clathrate inside the tunnel structure.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-07T11:14:58Z
      DOI: 10.1142/S0219633616500474
  • Vibrational and electronic profiles, molecular docking and biological
           prediction of 5-methoxy-1-[(5-methoxy- 1H-indol-2-yl)methyl]-1H-indole:
           Experimental and theoretical investigations
    • Authors: Nadia G. Haress, Devarasu Manimaran, Isaac Hubert Joe, Aida A. EL-Azzouny, Reem I. Al-Wabli, Mohamed I. Attia
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Indole derivatives represent an important class of privileged structures. Spectroscopic (Fourier transform infrared (FT-IR), FT-Raman, 1H and [math]C nuclear magnetic resonance (NMR)) investigations of the indole-bearing title compound, namely 5-methoxy-1-[(5-methoxy-1[math]-indol-2-yl)methyl]-1[math]-indole (MMIMI) have been carried out. The corresponding data of the MMIMI molecule were analyzed to understand its optimized geometry, and inter/intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital (NBO) analyses have been performed with the help of density functional theory (DFT) with B3LYP/6-311[math]G([math],[math]) level of theory. The vibrational modes have been unequivocally assigned using potential energy distribution analysis. The theoretically predicted wavenumbers have good agreement with the experimental values. NBO has confirmed the intra-molecular charge transfer interactions. HOMO–LUMO analysis was carried out to explore charge delocalization on the MMIMI molecule. The immunomodulatory activity of the title molecule was predicted using molecular docking approach.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-07T11:14:58Z
      DOI: 10.1142/S0219633616500462
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Tel: +00 44 (0)131 4513762
Fax: +00 44 (0)131 4513327
Home (Search)
Subjects A-Z
Publishers A-Z
Your IP address:
About JournalTOCs
News (blog, publications)
JournalTOCs on Twitter   JournalTOCs on Facebook

JournalTOCs © 2009-2016