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CHEMISTRY (656 journals)                  1 2 3 4 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
2D Materials     Hybrid Journal   (Followers: 14)
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 31)
ACS Catalysis     Hybrid Journal   (Followers: 53)
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: 45)
ACS Nano     Hybrid Journal   (Followers: 350)
ACS Photonics     Hybrid Journal   (Followers: 15)
ACS Symposium Series     Full-text available via subscription   (Followers: 1)
ACS Synthetic Biology     Hybrid Journal   (Followers: 24)
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: 62)
Advanced Science Focus     Free   (Followers: 5)
Advances in Chemical Engineering and Science     Open Access   (Followers: 85)
Advances in Chemistry     Open Access   (Followers: 28)
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: 28)
Advances in Nanoparticles     Open Access   (Followers: 17)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 18)
Advances in Polymer Science     Hybrid Journal   (Followers: 46)
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)
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: 34)
American Journal of Plant Physiology     Open Access   (Followers: 13)
American Mineralogist     Hybrid Journal   (Followers: 15)
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: 189)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 280)
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: 392)
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: 151)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 92)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 17)
Biosensors     Open Access   (Followers: 2)
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: 74)
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: 22)
Chemical Reviews     Hybrid Journal   (Followers: 228)
Chemical Science     Open Access   (Followers: 31)
Chemical Technology     Open Access   (Followers: 46)
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: 186)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 16)
Chemistry and Materials Research     Open Access   (Followers: 21)
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: 45)
Chemistry of Heterocyclic Compounds     Hybrid Journal   (Followers: 4)
Chemistry of Materials     Hybrid Journal   (Followers: 281)
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: 11)
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: 7)
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: 9)
Current Opinion in Molecular Therapeutics     Full-text available via subscription   (Followers: 13)
Current Research in Chemistry     Open Access   (Followers: 9)
Current Science     Open Access   (Followers: 92)

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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  [3185 journals]
  • Theoretical Study of the Internal Rotational Barriers of Fluorine,
           Chlorine, Bromine, and Iodine-substituted Ethanes
    • Abstract: Publication date: Available online 12 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Sílvio Quintino de Aguiar Filho, Adão Marcos Ferreira Costa, Igor Hernandes Santos Ribeiro, Rogério Custodio, Douglas Henrique Pereira Physical and chemical characteristics of flexible compounds are extremely dependent of internal rotation barriers. On the other hand, halides of organic compounds are extremely common, and the nature of their rotation barriers are still poorly understood. As a simple example, the experimental height of the internal rotational barrier decreases with the number of fluorine-substituted in ethane, C2H5F, C2H4F2, and C2H3F3. For chlorine-substituted ethane C2H5Cl, C2H4Cl2 and C2H3Cl3 the internal rotational barrier converges in an opposite manner. No experimental results are available for the bromine- and iodine-substituted compounds C2H5Br, C2H4Br2, C2H3Br3, C2H5l, C2H4l2, and C2H3l3. In light of lack of both an adequate explanation for this phenomenon and experimental results for Br and I, the present work studied these compounds using different levels of theory: MP2, MP3, MP4, QCISD(T) and CCSD(T) methods, and the G3 and G3CEP composite theories. The results showed that the G3 and G3CEP theories were the most accurate calculations for the F- and Cl- substituted compounds as a result of the additive contributions of the energy values. From Natural Bond Orbitals (NBO), Quantum Theory of Atoms in Molecules (QTAIM) and Energy Decomposition analysis (EDA) it was verified that the internal rotational barriers decrease with the addition of Fluorine atoms for fluorine-containing ethanes and can be explained by: π character in the C-F bond and delocalization indexes (DI(A)) by QTAIM analysis; the interaction of the ligand and anti-ligand orbitals by NBO analysis and for the descriptors by EDA. On the other hand, the enlargement of the barriers with the addition of Cl, Br and I atoms for substituted ethanes, are dominated by the large electronic cloud of these halogens generates significant steric repulsion.Graphical abstractGraphical abstract for this article
  • A Coupled Cluster Theory Based on Quantum Electrodynamics: Method for
           Closed Shells
    • Abstract: Publication date: Available online 11 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Sambhu N. Datta An electrodynamical coupled cluster (CC) methodology that is based on the standard QED Hamiltonian written using the Dirac-Fock picture of matter fields and Coulomb gauge is discussed here. It employs the combination of a radiative cluster, a pure matter cluster and its pair modification, and relies on the customary CC approach. Averaging over the radiation state is done first, and the cluster operator for radiative effects leads to Lamb, Breit and hyperfine interactions. Relativistic correlation effects are determined next while using the matter cluster in the traditional way of CC. When the matter cluster is extended to include deexcitations to negative-energy levels, vacuum polarization effects are generated from the pair part of Coulomb interaction. The resulting ground state correlation energy includes both relativistic and QED corrections, the latter including Lamb, Breit, hyperfine and pair energy contributions. The many-electron part of the theory is formulated here for closed shell species.Graphical abstractGraphical abstract for this article
  • Quantum Chemical Study on Gas-phase Oligomerization in AlGaN MOCVD Growth
    • Abstract: Publication date: Available online 4 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Liu Tang, Ran Zuo, Hong Zhang, Yinmei Yuan The gas-phase oligomerization reaction path in the growth of AlGaN by MOCVD has been calculated using quantum chemical calculations with density functional theory. The oligomerization of two types amides DMAlNH2 and DMGaNH2 (including heterogeneous oligomerization and homogeneous oligomerization) and subsequent CH4 elimination reactions were investigated at different temperatures. The degree for formation of the various oligomers and the different types of oligomers that could appear at different temperature ranges has been analyzed. DMAlNH2 has a stronger oligomerization ability than DMGaNH2, and the presence of DMAlNH2 can promote DMGaNH2 to form heterogeneous oligomers, which successfully explains the gas phase scavenging effect. Dimers are mainly oligomers in gas phase and their CH4 elimination reactions are mainly intramolecular reactions rather than intermolecular reactions. Pure gas [AlN] or [GaN] molecules are theoretically impossible to form.Graphical abstractWhich represent the schematic diagram of AlGaN reaction pathways. G1∼G9 are oligomerization reactions in which G1∼G3 form dimers and G4∼G9 form trimers. The blue and red boxes represent homogeneous and heterogeneous oligomers, respectively. The dashed box indicates the non-probale products to be formed.Graphical abstract for this article
  • Composition effect on melting behaviors of Cu-Au-Pt trimetallic nanoalloys
    • Abstract: Publication date: Available online 4 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Songül Taran In this study, molecular dynamics simulations were performed on 55-atom icosahedral Cu13AunPt42-n, Au13CunPt42-n and Pt13AunCu42-n (n=1-41) nanoalloys. In order to present the composition effect on the melting behaviors in detail, three different icosahedral compositions corresponding to Cu13Au13Pt29, Au13Cu29Pt13 and Pt13Au29Cu13 were selected from Cu13AunPt42-n, Au13CunPt42-n and Pt13AunCu42-n nanoalloy systems. The temperature dependence of the caloric curve, Lindemann index, heat capacity and root mean square displacement methods was analyzed thoroughly to clarify the simulation results. The simulation results showed that the melting temperature is closely associated with the composition and also atomic distribution of the nanoalloys. It was observed that Au atoms are generally more movable than Cu and Pt atoms in Cu-Au-Pt trimetallic nanoalloys with increasing temperature. Moreover, the Lindemann index variations of second and third layers showed that pre-melting of shell occurs especially for Au13Cu29Pt13 and Pt13Au29Cu13 nanoalloys in these three compositions.Graphical abstractGraphical abstract for this article
  • Theoretical Design and Simulations of Hole Transporting Materials Based on
           for Organic-Inorganic Hybrid Perovskite Solar Cells
    • Abstract: Publication date: Available online 3 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Bing Zhang, Yingxue Xu, Jieqin Yang, Yinjie Liao, Lei Tong, Shijie Zhou 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene represents one of the most effective hole transporting materials in high efficiency perovskite solar cells. Due to the electronic structural diversity of the perovskite material, 20 spirobifluorene derivatives were designed based on the 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene structural template aiming to achieve suitable energy level alignment with perovskite materials that have lower valence band maximums. The designed molecules aim to obtain better absorption spectrum complementation with low-dimensional perovskite materials to eventually get solar cells with ideal efficiencies. The geometry changes caused by different substitutions of diphenylamine groups, the highest occupied molecular orbital energy level regulations by the introduction of nitrogen atoms and methoxy groups on different sites, the reorganization energy variations and the adsorption spectra of all the novel structures were carefully predicated and compared with available experimental data. The relationships between the structural variations and the electronic and energy changes are qualitatively and quantitatively discussed.Graphical abstractGraphical abstract for this article
  • Design of Active Sites in Zeolite Catalysts using Modern Semiempirical
           Methods: The Case of Mordenite
    • Abstract: Publication date: Available online 30 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Alexander V. Vorontsov, Héctor Valdés, Panagiotis G. Smirniotis Zeolites are widely used for numerous processes for production of a vast number of chemicals, fuels and commercial goods. Preparation of zeolite catalysts that have improved selectivity for the desired products, operate at lower temperature and possess increased stability is therefore of great interest. The key to such improved zeolite catalysts is in the design of active sites and facilitation of mass transfer via optimization of the porous structure. At the same time, undesirable sites that inhibit desirable properties of the active sites need to be removed or blocked. The strength and structure of either the Brønsted or Lewis acid sites, directly determines their catalytic activity and selectivity for each reaction. In the present study, the structure and acidity of active sites in zeolites are investigated for the example of mordenite using modern semiempirical methods pm7 and scc-dftb (dftb2). Models AlHSi95O192 and Al2H2Si94O192 are used for Brønsted acid sites and Al2Si94O191 for Lewis acid sites. In agreement with previous studies, the stability of T1, T2, T3 and T4 sites is similar. Many different configurations of pair-wise located Al atoms were studied. In the present work it was found that some of the pair-wise located Al atoms possess Brønsted acid sites with strength much higher than that for single Brønsted acid sites. However, since their stability is not the highest among other double sites, special preparation methods need to be developed for selectively obtaining these very active sites. The stability of different Lewis acid sites is also considered.Graphical abstractGraphical abstract for this article
  • Effect of fluorination of the donor unit on the properties of
           benzodithiophene-triazole based donor-acceptor systems for polymer solar
           cells: A computational investigation
    • Abstract: Publication date: Available online 28 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Mohd Shavez, Juri Goswami, Aditya N. Panda The present computational study is aimed at understanding the effect of introduction of electron-withdrawing fluorine atoms into the donor side of donor-acceptor oligomers for application in solar cells. Starting from reported experimental results, a series of nine benzodithiophene-triazole based oligomers are designed by modifying the benzothiophene unit. Properties such as HOMO-LUMO positions, IPs and EAs, absorptions, optical bandgaps and charge transport properties of these newly designed oligomers are calculated. Introduction of fluorine atom lowers both the HOMO and LUMO levels. These oligomers show better charge carrier mobilities than the parent oligomers and this hints at better PCEs for modified systems.Graphical abstractStructure and properties of nine newly designed oligomers based on benzodithiophene-triazole are explored. These oligomers exhibit better charge carrier mobilities than the parent oligomers.Graphical abstract for this article
  • M(C6H6R)2 (R = BH, Be; M = Cr, Mo, W): Transition-metal sandwich complexes
           with η 7-coordination borepin and beryllepin: A DFT study
    • Abstract: Publication date: Available online 23 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Yupeng Tang, Yanfei Zhao, Gaofeng Wang, Nan Li In this article, the geometrical and electronic structures of a series of borepin and beryllepin transition-metal sandwich complexes M(C6H6R)2 (R = BH, Be; M = Cr, Mo, W) have been systematically investigated at the B3LYP and BP86 levels of theory. Comparing to Cr(C6H6)2, the optimized structures possess the relatively larger binding energies, similar HOMO-LUMO and fundamental gaps. The topology parameters and energy decomposition analyses show the M-C6H6R bonding interactions are mostly covalent bonds. The detailed molecular orbital and Adaptive Natural Density Partitioning analyses indicate that the spd-π interaction plays an important role in stabilizing M(C6H6R)2. Nucleus independent chemical shift (NICS) analysis indicates the aromaticity of the C6H7B/C6H6Be ligands is strengthened by the metal atoms in the sandwich complexes M(C6H6R)2. Based on the negative free energy changes of the reactions of the C6H7B/C6H6Be ligands with M(C6H6)2, the concerned borepin and beryllepin sandwich complexes probably are synthesized in gas phases.Graphical abstractGraphical abstract for this article
  • Interaction properties of benzyl chloride and chlorobenzene on violet
           phosphorene sheets – a first-principles perception
    • Abstract: Publication date: Available online 23 August 2019Source: Computational and Theoretical ChemistryAuthor(s): R. Bhuvaneswari, V. Nagarajan, R. Chandiramouli In the present model, we aim to sense the availability of organic compounds, benzyl chloride and chlorobenzene with the help of violet phosphorene (VP). In order to enunciate the utilization of VP as a chief component in detecting the aforementioned volatile organic compounds, ATK-VNL package is applied to scrutinize the geometric and electronic attributes of VP. The electronic properties like band structure, electron density and projected density of states (DOS) spectrum are estimated for pristine and organic compounds surface assimilated VP. Initially, the stability of VP is affirmed with the aid of formation energy and the work is carried out. In addition, the surface assimilating parameters like average energy gap variation, Bader charge transfer, and adsorption energy are computed to validate our proposed work. As a whole, this work ensures the employment of VP as a base component to detect the availability of volatile organic compounds benzyl chloride and chlorobenzene.Graphical abstractGraphical abstract for this article
  • Nanofilter based on functionalized carbon nanostructures for the
           adsorption of pentachlorophenol molecules
    • Abstract: Publication date: Available online 22 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Laura F.O. Vendrame, Tais Zuchetto, Solange Binotto Fagan, Ivana Zanella Increased consumption of industrialized products, medicines, and the mechanization of agribusiness have introduced new contaminants into aquatic systems. Pentachlorophenol (PCP) is a fungicide, insecticide, and bactericide that presents high human toxicity. This paper discusses the use of carbon nanostructures (CNS), such as fullerene, carbon nanotubes and graphene, as possible nanofilter platforms for PCP adsorption. The study shows electronic and structural effects of the PCP interaction on CNS through ab initio calculations. The results show that the most stable configurations of the PCP interaction with CNS exhibited a binding energy less of than 0.95 eV; the minimum distance between the atoms of the CNS and PCP was in the range of 1.7 Å; small charge transfer and negligible modifications on the electronic character of the CNS, characteristic of a physical adsorption regime. These results are very promising because they indicate the capacity for CNS to serve as a nanofilter platform.Graphical abstractGraphical abstract for this article
  • The interaction of hyaluronic acid and graphene tuned by functional
           groups: A density functional study
    • Abstract: Publication date: Available online 22 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Qun Wang, Wenqi She, Xiong Lu, Pengfei Li, Yuxi Sun, Xiaodong Liu, Wenhui Pan, Ke Duan Graphene-hyaluronic acid (HA) composites have desirable physicochemical properties for various biomedical applications. However, pure graphene lacks functional groups for interactions with HA. Thus, surface modification of graphene is frequently required for tailoring their interactions. In this work, interactions of HA and modified graphene were investigated by the density functional theory. Graphene was simulated to be modified with -OH, -COOH, O-containing, N-containing, or N-O-containing groups. Results indicated that their interactions could be effectively tuned through introduction of these functional groups. Strongest interactions were found between HA and graphene modified with the combination of -OH, -COOH, and epoxy groups. The results are expected to provide useful information assisting the design and preparation of HA-graphene composites for biomedical applications requiring different properties.Graphical abstractThe chemical functional groups can be able to tune interaction between hyaluronic acid and pure graphene.Graphical abstract for this article
  • Hydrogen bonding interaction of N5H with water: A First
           Principle Calculations
    • Abstract: Publication date: Available online 21 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Ravinder Pawar, Venkatesan Subramanian The cyclopentazol (N5H) and its anion counterpart (N5–) have been studied extensively over the years and detected in the gas phase as well as in solution recently. In the present investigation, an attempt has been made to understand the interaction with water molecule using first principle calculations. Nature of interactions have been studied using both energy decomposition analysis and atoms in molecule (AIM) theory calculations. Further, the strength of non-covalent interactions were analysed using IGMplots.Graphical abstractGraphical abstract for this article
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