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  Subjects -> CHEMISTRY (Total: 931 journals)
    - ANALYTICAL CHEMISTRY (58 journals)
    - CHEMISTRY (663 journals)
    - CRYSTALLOGRAPHY (21 journals)
    - ELECTROCHEMISTRY (27 journals)
    - INORGANIC CHEMISTRY (43 journals)
    - ORGANIC CHEMISTRY (48 journals)
    - PHYSICAL CHEMISTRY (71 journals)

CHEMISTRY (663 journals)                  1 2 3 4 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
2D Materials     Hybrid Journal   (Followers: 15)
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 31)
ACS Applied Polymer Materials     Hybrid Journal  
ACS Catalysis     Hybrid Journal   (Followers: 55)
ACS Chemical Neuroscience     Hybrid Journal   (Followers: 22)
ACS Combinatorial Science     Hybrid Journal   (Followers: 21)
ACS Macro Letters     Hybrid Journal   (Followers: 29)
ACS Medicinal Chemistry Letters     Hybrid Journal   (Followers: 46)
ACS Nano     Hybrid Journal   (Followers: 379)
ACS Photonics     Hybrid Journal   (Followers: 15)
ACS Symposium Series     Full-text available via subscription   (Followers: 1)
ACS Synthetic Biology     Hybrid Journal   (Followers: 25)
Acta Chemica Iasi     Open Access   (Followers: 6)
Acta Chimica Slovaca     Open Access   (Followers: 2)
Acta Chimica Slovenica     Open Access   (Followers: 1)
Acta Chromatographica     Full-text available via subscription   (Followers: 8)
Acta Facultatis Medicae Naissensis     Open Access  
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 7)
Acta Scientifica Naturalis     Open Access   (Followers: 2)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 8)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 9)
Adsorption Science & Technology     Open Access   (Followers: 7)
Advanced Functional Materials     Hybrid Journal   (Followers: 65)
Advanced Science Focus     Free   (Followers: 5)
Advances in Chemical Engineering and Science     Open Access   (Followers: 88)
Advances in Chemistry     Open Access   (Followers: 29)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 20)
Advances in Drug Research     Full-text available via subscription   (Followers: 26)
Advances in Environmental Chemistry     Open Access   (Followers: 8)
Advances in Enzyme Research     Open Access   (Followers: 11)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 9)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 17)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 11)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 29)
Advances in Nanoparticles     Open Access   (Followers: 19)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 18)
Advances in Polymer Science     Hybrid Journal   (Followers: 49)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 19)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 20)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 6)
Advances in Science and Technology     Full-text available via subscription   (Followers: 13)
Aerosol Science and Engineering     Hybrid Journal  
African Journal of Bacteriology Research     Open Access  
African Journal of Chemical Education     Open Access   (Followers: 5)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 8)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 2)
Al-Kimia : Jurnal Penelitian Sains Kimia     Open Access  
Alchemy : Journal of Chemistry     Open Access   (Followers: 3)
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 2)
Alotrop     Open Access  
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 71)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 22)
American Journal of Chemistry     Open Access   (Followers: 35)
American Journal of Plant Physiology     Open Access   (Followers: 13)
American Mineralogist     Hybrid Journal   (Followers: 14)
Anadolu University Journal of Science and Technology A : Applied Sciences and Engineering     Open Access  
Analyst     Full-text available via subscription   (Followers: 37)
Angewandte Chemie     Hybrid Journal   (Followers: 192)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 292)
Annales Universitatis Mariae Curie-Sklodowska, sectio AA – Chemia     Open Access   (Followers: 1)
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 4)
Annual Reports in Computational Chemistry     Full-text available via subscription   (Followers: 3)
Annual Reports Section A (Inorganic Chemistry)     Full-text available via subscription   (Followers: 4)
Annual Reports Section B (Organic Chemistry)     Full-text available via subscription   (Followers: 8)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 12)
Annual Review of Food Science and Technology     Full-text available via subscription   (Followers: 15)
Antiviral Chemistry and Chemotherapy     Open Access   (Followers: 2)
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 9)
Applied Spectroscopy     Full-text available via subscription   (Followers: 26)
Applied Surface Science     Hybrid Journal   (Followers: 33)
Arabian Journal of Chemistry     Open Access   (Followers: 6)
ARKIVOC     Open Access   (Followers: 1)
Asian Journal of Biochemistry     Open Access   (Followers: 3)
Asian Journal of Chemistry and Pharmaceutical Sciences     Open Access   (Followers: 2)
Atomization and Sprays     Full-text available via subscription   (Followers: 5)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 4)
Avances en Quimica     Open Access  
Biochemical Pharmacology     Hybrid Journal   (Followers: 11)
Biochemistry     Hybrid Journal   (Followers: 403)
Biochemistry Insights     Open Access   (Followers: 7)
Biochemistry Research International     Open Access   (Followers: 7)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 11)
Bioinspired Materials     Open Access   (Followers: 5)
Biointerface Research in Applied Chemistry     Open Access   (Followers: 2)
Biointerphases     Open Access   (Followers: 1)
Biology, Medicine, & Natural Product Chemistry     Open Access   (Followers: 2)
Biomacromolecules     Hybrid Journal   (Followers: 25)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Biomedical Chromatography     Hybrid Journal   (Followers: 6)
Biomolecular NMR Assignments     Hybrid Journal   (Followers: 3)
BioNanoScience     Partially Free   (Followers: 6)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 184)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 91)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 17)
Biosensors     Open Access   (Followers: 3)
Biotechnic and Histochemistry     Hybrid Journal   (Followers: 1)
Bitácora Digital     Open Access  
Boletin de la Sociedad Chilena de Quimica     Open Access  
Bulletin of Institute of Chemistry and Chemical Technology, Mongolian Academy of Sciences     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 1)
Bulletin of the Chemical Society of Japan     Full-text available via subscription   (Followers: 25)
Bulletin of the Korean Chemical Society     Hybrid Journal   (Followers: 1)
C - Journal of Carbon Research     Open Access   (Followers: 3)
Cakra Kimia (Indonesian E-Journal of Applied Chemistry)     Open Access  
Canadian Association of Radiologists Journal     Full-text available via subscription   (Followers: 2)
Canadian Journal of Chemistry     Hybrid Journal   (Followers: 12)
Canadian Mineralogist     Full-text available via subscription   (Followers: 7)
Carbohydrate Research     Hybrid Journal   (Followers: 24)
Carbon     Hybrid Journal   (Followers: 72)
Catalysis for Sustainable Energy     Open Access   (Followers: 10)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 10)
Catalysis Science and Technology     Hybrid Journal   (Followers: 10)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysts     Open Access   (Followers: 14)
Cellulose     Hybrid Journal   (Followers: 14)
Cereal Chemistry     Full-text available via subscription   (Followers: 5)
ChemBioEng Reviews     Full-text available via subscription   (Followers: 2)
ChemCatChem     Hybrid Journal   (Followers: 8)
Chemical and Engineering News     Free   (Followers: 23)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Full-text available via subscription   (Followers: 76)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 27)
Chemical Physics Letters : X     Open Access   (Followers: 2)
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 3)
Chemical Research in Toxicology     Hybrid Journal   (Followers: 23)
Chemical Reviews     Hybrid Journal   (Followers: 236)
Chemical Science     Open Access   (Followers: 33)
Chemical Technology     Open Access   (Followers: 49)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 5)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 56)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 21)
ChemInform     Hybrid Journal   (Followers: 8)
Chemistry     Open Access  
Chemistry & Biodiversity     Hybrid Journal   (Followers: 7)
Chemistry & Biology     Full-text available via subscription   (Followers: 32)
Chemistry & Industry     Full-text available via subscription   (Followers: 8)
Chemistry - A European Journal     Hybrid Journal   (Followers: 192)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 17)
Chemistry Africa : A Journal of the Tunisian Chemical Society     Hybrid Journal  
Chemistry and Materials Research     Open Access   (Followers: 22)
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry Education Research and Practice     Free   (Followers: 5)
Chemistry in Education     Open Access   (Followers: 9)
Chemistry International     Open Access   (Followers: 3)
Chemistry Letters     Full-text available via subscription   (Followers: 46)
Chemistry of Heterocyclic Compounds     Hybrid Journal   (Followers: 4)
Chemistry of Materials     Hybrid Journal   (Followers: 285)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 10)
Chemistry World     Full-text available via subscription   (Followers: 21)
Chemistry-Didactics-Ecology-Metrology     Open Access   (Followers: 1)
ChemistryOpen     Open Access   (Followers: 1)
Chemkon - Chemie Konkret, Forum Fuer Unterricht Und Didaktik     Hybrid Journal  
Chemoecology     Hybrid Journal   (Followers: 3)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 15)
Chemosensors     Open Access  
ChemPhysChem     Hybrid Journal   (Followers: 12)
ChemPlusChem     Hybrid Journal   (Followers: 2)
ChemTexts     Hybrid Journal  
CHIMIA International Journal for Chemistry     Full-text available via subscription   (Followers: 2)
Chinese Journal of Chemistry     Hybrid Journal   (Followers: 6)
Chinese Journal of Polymer Science     Hybrid Journal   (Followers: 12)
Chromatographia     Hybrid Journal   (Followers: 22)
Chromatography     Open Access   (Followers: 3)
Chromatography Research International     Open Access   (Followers: 5)
Clay Minerals     Hybrid Journal   (Followers: 10)
Cogent Chemistry     Open Access   (Followers: 2)
Colloid and Interface Science Communications     Open Access  
Colloid and Polymer Science     Hybrid Journal   (Followers: 11)
Colloids and Interfaces     Open Access  
Colloids and Surfaces B: Biointerfaces     Hybrid Journal   (Followers: 8)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 4)
Combustion Science and Technology     Hybrid Journal   (Followers: 24)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 2)
Communications Chemistry     Open Access   (Followers: 2)
Composite Interfaces     Hybrid Journal   (Followers: 8)
Comprehensive Chemical Kinetics     Full-text available via subscription   (Followers: 1)
Comptes Rendus Chimie     Full-text available via subscription  
Comptes Rendus Physique     Full-text available via subscription   (Followers: 2)
Computational and Theoretical Chemistry     Hybrid Journal   (Followers: 9)
Computational Biology and Chemistry     Hybrid Journal   (Followers: 13)
Computational Chemistry     Open Access   (Followers: 3)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 10)
Coordination Chemistry Reviews     Full-text available via subscription   (Followers: 4)
Copernican Letters     Open Access   (Followers: 1)
Corrosion Series     Full-text available via subscription   (Followers: 7)
Critical Reviews in Biochemistry and Molecular Biology     Hybrid Journal   (Followers: 8)
Croatica Chemica Acta     Open Access  
Crystal Structure Theory and Applications     Open Access   (Followers: 4)
CrystEngComm     Full-text available via subscription   (Followers: 13)
Current Catalysis     Hybrid Journal   (Followers: 2)
Current Chromatography     Hybrid Journal  
Current Green Chemistry     Hybrid Journal   (Followers: 2)
Current Metabolomics     Hybrid Journal   (Followers: 6)
Current Microwave Chemistry     Hybrid Journal  
Current Opinion in Colloid & Interface Science     Hybrid Journal   (Followers: 10)

        1 2 3 4 | Last

Similar Journals
Journal Cover
Computational and Theoretical Chemistry
Journal Prestige (SJR): 0.506
Citation Impact (citeScore): 1
Number of Followers: 9  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2210-271X
Published by Elsevier Homepage  [3181 journals]
  • The effect of interstitial boron on the mechanisms of acetylene
           hydrogenation catalyzed by Pd6: A DFT study
    • Abstract: Publication date: Available online 13 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Jianfeng Wang, Wenshu Hao, Li-Juan Ma, Jianfeng Jia, Hai-Shun Wu Detailed DFT calculations of C2H2 hydrogenation on Pd6, Pd6+ and Pd6B clusters were performed to explore the effect of interstitial B on the mechanisms of C2H2 hydrogenation catalyzed by Pd6. The results show that the Pd6B cluster has the lowest diffusion barriers of H atoms and dissociated barriers of H2; the interstitial B atom can simultaneously improve both the activity and selectivity of C2H2 hydrogenation to C2H4 on Pd6 cluster by altering the major product and the optimal pathway. Moreover, the higher charge is conducive to enhancing the adsorption of C2H2 and C2H4, rather than the selectivity of C2H4 formation. Our work provides some insight into the activity selectivity charge relationship of Pd-based catalysts in C2H2 selective hydrogenation.Graphical abstractGraphical abstract for this article
       
  • Silicon carbide nanobelt: a novel molecule with potential technological
           application
    • Abstract: Publication date: Available online 11 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Leonardo S. Barbosa, Luciano A. Leal, Ricardo Gargano, Ricardo Gargano, David L. Azevedo Recently, Povie et al. synthesized and isolated the (12)cyclophenacene (carbon nanobelt). Inspired by this synthesis, this work proposes a new molecule based on carbon nanobelt and composed by silicon carbide (SiC nanobelt). An extensive theoretical study indicated that SiC nanobelt has a stable structure, behaves like a semiconductor and absorbs in the visible region with a maximum peak around 490nm, presenting photoluminescence properties. These properties suggest that the synthesis of this molecule is feasible and it possesses a range of potential technological applications. It is expected that this study will stimulate and guide future experiments on SiC nanobelt synthesis.Graphical abstractGraphical abstract for this article
       
  • How does a weak interaction change from a reactive complex to a saddle
           point in a reaction'
    • Abstract: Publication date: Available online 11 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Wanqiu Huang, Runxing Lin, Xiaotian Zhao, Qiuxia Li, Yugang Huang, Guodong Ye An activation strain model was used to reveal the behavior of interaction, which was divided into four types as it proceeded from the reaction complex to the saddle point. For the 1,3-dipolar cycloaddition reaction, the interaction remained nearly zero at the first stage, but then decreased dramatically to become negative in the final stage. For the hydrogen atom transfer reaction, it started with a large positive value, which then fell to zero in the end. For Sn2 reaction, it decreased asymptotically from the beginning to the end. For the free radical addition reaction, meanwhile, it began on a zero point and climbed steadily up to a high positive value, but then decreased slightly at the saddle point. The use of an independent gradient model reveals a weak interaction containing both attractive and repulsive forces. These four types of behavior are the result of a compromise/balance between attraction and repulsion forces.Graphical abstractGraphical abstract for this article
       
  • Mo 2 )&rft.title=Computational+and+Theoretical+Chemistry&rft.issn=2210-271X&rft.date=&rft.volume=">A Quantum Monte Carlo Study of the Molybdenum Dimer ( Mo 2 )
    • Abstract: Publication date: Available online 11 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Adem Halil Kulahlioglu, Lubos Mitas We have studied the molybdenum dimer (Mo2) system. The binding energy was calculated by means of the fixed-node DMC (FN-DMC) method. The Slater part of the trial wave function was constructed by the Selected-CI method by using the orbitals generated by the KS-DFT method with a hybrid meta-GGA exchange and correlation functional, TPSSh. We also carried out CCSD(T) calculations which were subsequently extrapolated to the complete basis set (CBS) limit. The results are presented.Graphical abstractGraphical abstract for this article
       
  • Reaction mechanism and kinetics of Criegee intermediate CH2OO with
           CH2=C(CH3)CHO
    • Abstract: Publication date: Available online 8 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Jie Cai, Yousong Lu, Weina Wang, Long Chen, Fengyi Liu, Wenliang Wang The comprehensive mechanism and kinetics for CH2OO with methacrolein (CH2=C(CH3)CHO, MACR) reaction were investigated at the CCSD(T)/6-311+G(2df,2p)//M06-2X/6-311+G(2df,2p) level of theory. The results show that three kinds of mechanisms including cycloaddition, oxidation and insertion have been identified. Among them, the cycloaddition of CH2OO adding to C=O bond of MACR is more favorable, which occurs via a deeply submerged barrier leading to the formation of energized secondary ozonide (SOZ). The nascent SOZ mainly further decomposes into methacrylic acid and formaldehyde or formic acid and methacrolein, in which formic acid generation follows stepwise and concerted mechanism involving a catalysis for rearrangement of CH2OO by methacrolein. The calculated rate constant for the title reaction at 300 K using canonical variational transition state theory with small curvature tunneling correction is 1.00 × 10−12 cm3∙molecule−1∙s−1, which is close to the experimental value of (4.4 ± 1.0) × 10−13 cm3∙molecule−1∙s−1. The results reveal that the reaction provides a new pathway to produce organic acids. However, the contribution of acids from this reaction is small as its relative lower rate, compared to atmospheric CH2OO loss occurring through the hydrolysis of CH2OO + (H2O)n (n = 1-2).Graphical abstractGraphical abstract for this article
       
  • Thermal Reaction of 1,8-Diketone: A Computational Study
    • Abstract: Publication date: Available online 8 November 2019Source: Computational and Theoretical ChemistryAuthor(s): M. Emin Cinar Thermal reaction of 1,8-diketone in presence of Lawessońs reagent (LR) or P4S10 under toluene reflux condition provided expected fused five-membered thiophene and dithiin compounds along with 2,4-diphenylthiophene (2,4-DPT), 2,5-diphenylthiophene (2,5-DPT) and 3,6-diphenylthieno[3,2-b][1], [4]dithiine (3,6-DPTDT). DFT level computations conducted to shed light on this intriguing mechanism indicate in situ generation of phenylthiirene from phenylthiiran analogue, which leads to the formation of the 2,4-DPT and 2,5-DPT based on the literature. Phenylthiiran undergoes successive intramolecular reactions yielding a precursor 3-phenyl-1,2-dithiete, which renders 2,5- and 2-6-diphenyl-1,4-dithiin. These 1,4-dithiins result in 2,4-DPT and 2,5-DPT by overcoming relatively high activation barriers. On the other hand, acid catalyzed ring opening reactions of two phenylthiirenes followed by intramolecular reactions yield the 2,4-DPT and 2,5-DPT. Formation of the fused five-membered thiophene and 3,6-DPTDT takes place in successive reactions of 1,4-dithiin. These results decipher the intricate mechanism of thermal reaction of 1,8-diketone in presence of P4S10.Graphical abstractGraphical abstract for this article
       
  • Theoretical study of the mechanism of Pd(II)-catalyzed nucleophilic
           addition initiated by aminopalladation
    • Abstract: Publication date: 15 December 2019Source: Computational and Theoretical Chemistry, Volume 1170Author(s): Wen-Mei Wei, Feng-Qi Dong, Ren-Hui Zheng, Xue Yang, Wei-Jun Fang, Yi-De Qin Palladium(II) complexes are important in organometallic chemistry because they are easily stored and handled due to their electrophilicity and solubility in most common organic solvents. Here, we study the potential energy surface of the reaction of Pd(II)-catalyzed nucleophilic addition initiated by aminopalladation using density functional theory calculations and elucidate its mechanism. The results show that the reaction paths suggested in He et al. [32] are unlikely to occur due to the high energy of their reaction barriers. We also propose a new reaction path that can produce the corresponding products.Graphical abstractGraphical abstract for this article
       
  • Quantum chemical calculation based investigation of synergistic chelating
           between multiple Hydroxyamide ligands and La3+ ion
    • Abstract: Publication date: Available online 5 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Anindita Pati, T.K. Kundu, Snehanshu Pal In this paper, Density Functional Method at B3LYP/SDD level has been implemented in order to study enhanced interaction with lanthanum ion (La3+) in presence of multiple molecules of chelating ligand hydroxyamide (HA) for efficient extraction of lanthanides. Geometrical analysis of optimized structure, thermochemical analysis, potential energy surface study, electron density profile determination and localized orbital locator analysis, molecular orbital analysis, density of states analysis and vibrational spectral (IR spectra) analysis of the complex consisting of one, two, three, and four hydroxyamide ligands with lanthanum have been performed. Calculated geometrical parameters, interaction energies, change in Gibb’s free energy, change in enthalpy, change in entropy, and HOMO-LUMO study indicate the formation feasibility, as well as stability of the complexes, is enhanced while a higher number of hydroxyamide ligand interact with La(III). Structural analysis and vibrational analysis exhibit the formation of hydrogen bond-like non-bonded interaction between hydroxyamide and lanthanum. The orbital analysis provides the underlying reason for the bond formation between lanthanum and doubly bonded oxygen atom with carbon in the hydroxyamide ligand. The above study helps to analyse the interaction of lanthanum with hydroxyamide in order to design chelating extractant for efficient extraction of this rare earth element.Graphical abstractA different number of Hydroxyamide ligands forming cluster complexes with La (III) ion have been theoretically characterized using density functional theory. The results indicate the formation feasibility, as well as stability of the complexes, is enhanced while a higher number of hydroxyamide ligand interact with La (III) and exhibit the formation of hydrogen bonds like non-bonded interaction between hydroxyamide and lanthanum.Graphical abstract for this article
       
  • Mechanisms of Visible-Light-Induced Csp2-H Functionalization of
           1-Methylquinoxalin-2(1H)-one and Tetrahydrofuran: a DFT Investigation
    • Abstract: Publication date: Available online 1 November 2019Source: Computational and Theoretical ChemistryAuthor(s): Da-Gang Zhoun The mechanisms for the visible-light-induced C-H cross-dehydrogenative coupling reaction between tetrahydrofuran and 1-methylquinoxalin-2(1H)-one were investigated using M06-2X-D3/6-311+G(d,p) method and level, and SMD model was applied to simulate the solvent effect. The computational results suggested that photocatalyst rose bengal could absorb energy from visible-light to become the first excited state (S1), which would convert tert-butyl hydroperoxide into free radicals via two possible paths; then the C-H activation of tetrahydrofuran should be finished via five probable paths; the obtained intermediate interacts with 1-methylquinoxalin-2(1H)-one to generate the product complex; finally, 1-methyl-3-(tetrahydrofuran-2-yl)quinoxalin-2(1H)-one would be yielded via one dehydrogenation and single electron transfer (SET) reactions. From the free energy surfaces, it indicates that path a3 and path a4 with lower energy barriers can accelerate this C-H cross-dehydrogenative coupling reaction at the reactive temperature. The results could provide valuable insights into these types of interactions and related ones.Graphical abstractGraphical abstract for this article
       
  • Structure and electronic excitation spectra of low-lying isomers of Aun
           clusters (n = 2-20). A DFT study
    • Abstract: Publication date: Available online 30 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Anastasiia S. Loginova, Liana A. Savintseva, Stanislav K. Ignatov The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91 / LANL2DZ) has been carried out in order to locate the low-lying isomers of Aun clusters (n = 2–20) modeling the sub-nanoparticles of the photocatalytic composite materials. The total energies, thermodynamic parameters and electronic properties of the located global and low-lying sructures of various multiplicities are estimated, and their dependence on the nuclearity and cluster morphology are discussed. For the low-lying isomers, the electronic excitations spectra were calculated at the CAM-B3LYP/LANL2DZ level, and the electronic density redistribution during the excitations were analyzed. This analysis demonstrates that the planar clusters have the highest absorption ability and, at the same time, are the favorable structures for the intermolecular charge redistribution.Graphical abstractGraphical abstract for this article
       
  • Probing the catalytic activity of pristine and doped Pd and Ni metal
           clusters towards H2O molecule
    • Abstract: Publication date: Available online 28 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Pragnya Paramita Samal, Krati Joshi, Selvaraj Kaliaperumal, Sailaja Krishnamurty Electrolysis of H2O to produce molecular hydrogen, the most environment friendly and energy efficient fuel, using cost effective catalysts is one of the major global research challenges. To date, Pt remains the best suitable and yet highly expensive electro-catalyst for hydrogen evolution reaction. Design of an alternative cost-effective catalyst requires a fundamental molecular level understanding of the water molecule adsorption and its activation. In that context, we examine the adsorption and activation of water molecule on model alternative catalysts namely, Ni6 and Pd6 clusters using density functional theory based methodology. Ni6 and Pd6 clusters and their singly doped counterparts are used for this study. Mo, W, Fe, Co and Cu are used as doping elements. To quantify the influence of medium (neutral and alkaline) on the activation of the water molecule, Ni based clusters are considered in neutral and anionic states, respectively. The activity of these clusters towards H2O molecule is evaluated in terms of the adsorption energy, charge transfer, bandgap, red shift in O-H stretching frequency and dissociation barriers for H2O. The studies demonstrate that doping with Co in all the studied clusters (Pd6, Ni6 and anionic Ni6) increases their activity. Best activity is noted for Fe doped neutral Ni6 clusters with a dissociation barrier of 5.76 kcal/mol.Graphical abstractGraphical abstract for this article
       
  • First-Principle Studies on the Gas Phase OH-initiated Oxidation of
           O-Toluidine
    • Abstract: Publication date: Available online 25 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Mohamed A. Abdel-Rahman, Mohamed F. Shibl, Safinaz H. El-Demerdash, Ahmed M. El-Nahas In the present work, the gas phase reaction of OH radical initiated O-toluidine (OTOD) oxidation is investigated at ROCBS-QB3. Different pathways for OH radical additions to the benzene ring sites and H-atom abstractions are explored in details. At 200 K, the oxidation mechanism of OTOD is thoroughly dominated by the OH-addition to the aromatic ring, whereas the main favorable route is the OH addition to C2 atom with a branching ratio of 52.76%. Raising temperature to 1000 K, the total abstraction of amine's hydrogens becomes the main oxidation pathway for OTOD with contributions of 29.29%. The atmospheric lifetimes of aniline and OTOD are calculated to be 20.74 and 11.23 min., respectively. The fate of OTOD-OH2 (P2) adduct with atmospheric O2 molecule is inspected using the unimolecular Rice-Ramsperger-Kassel-Marcus (RRKM-ME) to verify our results at transition state theory (TST) and shows pressure and temperature dependence of the secondary oxidation mechanism.Graphical abstractGraphical abstract for this article
       
  • Structural and electronic properties of nanosize semiconductor CeSi n 0/-
           (n=4–20)material: A double-hybrid density functional theory
           investigation
    • Abstract: Publication date: Available online 25 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Yaqing Chen, Jucai Yang, Caixia Dong Structural evolution model, HOMO-LUMO gap, relative stability, magnetic moment and spectral property of nanosize CeSin0/- (n=4–20) semiconductor material were performed by employing double-hybrid density functional scheme. Optimized geometries for CeSin displayed that the most stable structure is Ce-substituted for a Si in the ground state of Sin+1 with n≤17; Ce atom as linker connects two small silicon subclusters with n=17-19; and Ce atom is encapsulated into cage-like Si framework with≥20. For anion, the most stable structure of CeSin- is Ce-linked configuration with n=8-18 excluded n=9, and Ce atom is encapsulated into cage-like motif with n=19-20. The spectral information was reported. The 4f electron of Ce atom in CeSin0/- does not participate in bonding, resulting the total magnetic moments of neutral and anionic CeSin0/- clusters are 2 and 1 μB, respectively. HOMO-LUMO gap, relative stability and chemical bonding analyses revealed that encapsulated configuration of CeSi20- is a “magic” cluster.Graphical abstractGraphical abstract for this article
       
  • Exploring response of Li2 molecule to external electric field:
           A DFT and SAC-CI study
    • Abstract: Publication date: Available online 23 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Garima Chanana, Kriti Batra, Vinod Prasad Quantum chemical calculations are performed using Gaussian16W Software to theoretically investigate the response of Li2 molecule to external electric field. Ground state properties of Li2 molecule in the presence of electric field are modelled using Density Functional Theory(CAM-B3LYP/[6-311++G(3df,3pd)]) while excited states are modelled using Symmetry Adapted Cluster Configuration Interaction theory and 6-311++G∗∗ basis set. The effect of external electric field on ground state properties including structural (bond length, total energy, harmonic vibrational frequency and rotational constant), electronic (dipole moment and polarizability) and thermodynamic (vibrational contribution to partition function, thermal energy, entropy and specific heat capacity) properties is reported. External electric field modifies the charge distribution within the molecule and hence its molecular properties. Potential energy curves and transition dipole moments of 22 states (13Singlet + 9Triplet) are also reported. The computed parameters agree well with the experimental data wherever the later is available.Graphical abstractGraphical abstract for this article
       
  • Theoretical study of the structure and photoelectrical properties of
           tellurium (Te) doped graphene with the external electrical field
    • Abstract: Publication date: Available online 23 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Yuhua Wang, Weihua Wang, Shuyun Zhu, Ge Yang, Zhiqiang Zhang, Ping Li The models and photoelectrical properties of Te doped graphenes with different contents (1Te-G, 2Te-G, 3Te-G and 4Te-G) were built and analyzed by using DFT method, and their properties were also discussed under the external electric field (-0.6 to 0.6 eV/Å). The phonon dispersion and formation energy of Te doped graphenes indicated that their structures were stable and it can be synthesized by conventional methods. Moreover, the band gaps of Te doped graphens were increased from 0.434 eV, 0.521eV, 0.588eV to 0.990 (the indirect one is 0.910) eV with the increase of Te atoms content in the graphene, and the effective masses of electrons and holes were increased with the increase in the concentration of Te atom in Te doped graphen. Taking 4Te-G as example, its band gap was increased from 0.245 to 1.152 eV in the range -0.6 to 0.6 eV/Å. The optical analysis date indicated that the peak (dielectric function, refractive index, reflectivity and loss function) curves of Te doped graphenes in low frequency region were gradually red-shifted with the increase of Te atoms content in the graphene, and there was no significant change in the high frequency region. Under the applied electric field, their corresponding peaks curve were not changed in the low frequency. But under the action of a positive electric field, these peak curves with increased intensity were blue-shifted regardless of the magnitude of the applied electric field intensity. However, the negative electric field has the opposite effect.Graphical abstractFig. The evolution of the band gap and optical properties of Te doped graphene with the Te atoms content and the applied electric fieldGraphical abstract for this article
       
  • The CBS values of Δf H o 298.15 and S o 298.15 Of the phenoxy radicals,
           formed by abstraction of H atom from the components of surrogate bio-oil
    • Abstract: Publication date: Available online 22 October 2019Source: Computational and Theoretical ChemistryAuthor(s): G.A. Poskrebyshev In the present work, the standard thermochemical properties of the most thermochemically stable radicals, produced by abstraction of the hydrogen atom from 2,4-dimethylphenol (2,4-xylenol), 2-methoxy-4-methylphenol, 3-methoxy-4-formylphenol (vanillin), are determined using the results of RO/CBS-4M and RO/CBS-QB3 calculations. It is found that the formation of phenoxy radicals is the most thermochemically favorable pathway for the H atom abstraction from the considered compounds.The consistent values of the standard enthalpies of formation of the most thermochemically stable structures are determined using the RO/CBS-4M and RO/CBS-QB3 thermochemistry of the homodesmotic reactions, as well as using the correction dependencies.The values of the standard entropies of these compounds, calculated in the present work, are also reported.Graphical abstractGraphical abstract for this article
       
  • The Effects of Substituent Position and Orientation on the Structures and
           Dipole Moments of the Cyanocyclohexanes Using Density Functional Theory
           Calculations
    • Abstract: Publication date: Available online 21 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Kyle D. McNamara, Robert W. Zoellner The effects of position and orientation (axial/equatorial) on the structures and dipole moments of all possible cyano-substituted cyclohexanes were examined using B3LYP/6-311++G**. All optimized molecules exhibited the chair conformation; molecules exhibiting dipole moments ≥6.00 D were examined to determine the effect of substituent position and orientation on the dipole moment. Axial substituents had a greater effect than did equatorial on the dipole moment. For conformer pairs, axial substituents produced higher energy conformers, indicating that equatorial substituents lowered steric interference. Intramolecular non-bonded distances between co-facial axial/axial and vicinal axial/equatorial cyano-groups did not support the idea of greater axial steric demand. The ranges, but not the magnitudes, of ring C-C-C angles were influenced the atoms vicinal to the central carbon atom of the angle. Patterns in the highest occupied and lowest unoccupied molecular orbital energies may provide a basis from which specific cyanocyclohexanes may be “tuned” for electron-acceptor properties.Graphical abstractGraphical abstract for this article
       
  • DFT Calculations of the Structural, Electronic, Optical and Vibrational
           Properties of Anhydrous Orthorhombic L-Threonine Crystals
    • Abstract: Publication date: Available online 21 October 2019Source: Computational and Theoretical ChemistryAuthor(s): Roniel L. Araújo, Manoel S. Vasconcelos, Carlos A. Barboza, José X. Lima Neto, Eudenilson L. Albuquerque, Umberto L. Fulco The structural, electronic, optical, vibrational and thermodynamic properties of the anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a pseudopotential approach within the density functional theory (DFT) method. We have considered both the generalized gradient approximation with dispersion correction (GGA+TS) and the local density approximation (LDA), respectively, as our exchange functionals. Within the GGA+TS calculations, an excellent agreement between the measured X-ray and our theoretical unit cell parameters was obtained, with deviations Δa,Δb,Δc of -0.08 Å, 0.12 Å, and 0.01 Å, respectively, for an 830 eV cutoff energy. Besides, a direct-band gap E(Γ→Γ)=5.06 eV, was found in agreement with the experimental 4.96 eV result. The optical properties have been calculated considering [001] as the incidence direction of polarization of the incident light. The normal vibration’s modes, the infrared and Raman spectra of L-threonine, as well as the thermodynamic properties were also obtained and analyzed.Graphical abstractGraphical abstract for this article
       
 
 
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