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  Subjects -> CHEMISTRY (Total: 846 journals)
    - ANALYTICAL CHEMISTRY (50 journals)
    - CHEMISTRY (597 journals)
    - CRYSTALLOGRAPHY (22 journals)
    - ELECTROCHEMISTRY (25 journals)
    - INORGANIC CHEMISTRY (41 journals)
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    - PHYSICAL CHEMISTRY (66 journals)

CHEMISTRY (597 journals)                  1 2 3 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
2D Materials     Hybrid Journal   (Followers: 7)
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 26)
ACS Catalysis     Full-text available via subscription   (Followers: 31)
ACS Chemical Neuroscience     Full-text available via subscription   (Followers: 17)
ACS Combinatorial Science     Full-text available via subscription   (Followers: 23)
ACS Macro Letters     Full-text available via subscription   (Followers: 22)
ACS Medicinal Chemistry Letters     Full-text available via subscription   (Followers: 39)
ACS Nano     Full-text available via subscription   (Followers: 218)
ACS Photonics     Full-text available via subscription   (Followers: 10)
ACS Synthetic Biology     Full-text available via subscription   (Followers: 20)
Acta Chemica Iasi     Open Access   (Followers: 2)
Acta Chimica Sinica     Full-text available via subscription  
Acta Chimica Slovaca     Open Access   (Followers: 1)
Acta Chromatographica     Full-text available via subscription   (Followers: 9)
Acta Facultatis Medicae Naissensis     Open Access  
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 5)
Acta Scientifica Naturalis     Open Access   (Followers: 2)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 5)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 7)
Adsorption Science & Technology     Full-text available via subscription   (Followers: 5)
Advanced Functional Materials     Hybrid Journal   (Followers: 48)
Advanced Science Focus     Free   (Followers: 3)
Advances in Chemical Engineering and Science     Open Access   (Followers: 53)
Advances in Chemical Science     Open Access   (Followers: 12)
Advances in Chemistry     Open Access   (Followers: 12)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 18)
Advances in Drug Research     Full-text available via subscription   (Followers: 22)
Advances in Enzyme Research     Open Access   (Followers: 10)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 8)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 14)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 8)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 18)
Advances in Nanoparticles     Open Access   (Followers: 12)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 15)
Advances in Polymer Science     Hybrid Journal   (Followers: 40)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 18)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 18)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 5)
Advances in Science and Technology     Full-text available via subscription   (Followers: 10)
African Journal of Bacteriology Research     Open Access  
African Journal of Chemical Education     Open Access   (Followers: 2)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 7)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 2)
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 3)
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 65)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 14)
American Journal of Chemistry     Open Access   (Followers: 25)
American Journal of Plant Physiology     Open Access   (Followers: 13)
American Mineralogist     Full-text available via subscription   (Followers: 12)
Analyst     Full-text available via subscription   (Followers: 38)
Angewandte Chemie     Hybrid Journal   (Followers: 153)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 204)
Annales UMCS, Chemia     Open Access   (Followers: 1)
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 1)
Annual Reports in Computational Chemistry     Full-text available via subscription   (Followers: 3)
Annual Reports Section A (Inorganic Chemistry)     Full-text available via subscription   (Followers: 3)
Annual Reports Section B (Organic Chemistry)     Full-text available via subscription   (Followers: 7)
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: 14)
Anti-Infective Agents     Hybrid Journal   (Followers: 3)
Antiviral Chemistry and Chemotherapy     Hybrid Journal  
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 6)
Applied Spectroscopy     Full-text available via subscription   (Followers: 22)
Applied Surface Science     Hybrid Journal   (Followers: 26)
Arabian Journal of Chemistry     Open Access   (Followers: 6)
ARKIVOC     Open Access   (Followers: 2)
Asian Journal of Biochemistry     Open Access   (Followers: 1)
Atomization and Sprays     Full-text available via subscription   (Followers: 3)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 2)
Avances en Quimica     Open Access   (Followers: 1)
Biochemical Pharmacology     Hybrid Journal   (Followers: 9)
Biochemistry     Full-text available via subscription   (Followers: 278)
Biochemistry Insights     Open Access   (Followers: 5)
Biochemistry Research International     Open Access   (Followers: 6)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 9)
Bioinspired Materials     Open Access   (Followers: 3)
Biointerface Research in Applied Chemistry     Open Access   (Followers: 2)
Biointerphases     Open Access   (Followers: 1)
Biology, Medicine, & Natural Product Chemistry     Open Access  
Biomacromolecules     Full-text available via subscription   (Followers: 18)
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: 4)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 109)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 99)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 18)
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 the Chemical Society of Ethiopia     Open Access   (Followers: 2)
Bulletin of the Chemical Society of Japan     Full-text available via subscription   (Followers: 24)
Bulletin of the Korean Chemical Society     Hybrid Journal   (Followers: 1)
C - Journal of Carbon Research     Open Access   (Followers: 2)
Canadian Association of Radiologists Journal     Full-text available via subscription   (Followers: 2)
Canadian Journal of Chemistry     Full-text available via subscription   (Followers: 10)
Canadian Mineralogist     Full-text available via subscription   (Followers: 3)
Carbohydrate Research     Hybrid Journal   (Followers: 26)
Carbon     Hybrid Journal   (Followers: 67)
Catalysis for Sustainable Energy     Open Access   (Followers: 6)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 8)
Catalysis Science and Technology     Free   (Followers: 6)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysts     Open Access   (Followers: 7)
Cellulose     Hybrid Journal   (Followers: 7)
Cereal Chemistry     Full-text available via subscription   (Followers: 4)
ChemBioEng Reviews     Full-text available via subscription   (Followers: 1)
ChemCatChem     Hybrid Journal   (Followers: 8)
Chemical and Engineering News     Free   (Followers: 12)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Full-text available via subscription   (Followers: 69)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 23)
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 3)
Chemical Research in Toxicology     Full-text available via subscription   (Followers: 19)
Chemical Reviews     Full-text available via subscription   (Followers: 165)
Chemical Science     Open Access   (Followers: 21)
Chemical Technology     Open Access   (Followers: 15)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 4)
Chemical Week     Full-text available via subscription   (Followers: 7)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 55)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 25)
ChemInform     Hybrid Journal   (Followers: 7)
Chemistry & Biodiversity     Hybrid Journal   (Followers: 6)
Chemistry & Biology     Full-text available via subscription   (Followers: 30)
Chemistry & Industry     Hybrid Journal   (Followers: 5)
Chemistry - A European Journal     Hybrid Journal   (Followers: 137)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 15)
Chemistry and Materials Research     Open Access   (Followers: 17)
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry Education Research and Practice     Free   (Followers: 5)
Chemistry in Education     Open Access   (Followers: 9)
Chemistry International     Hybrid Journal   (Followers: 2)
Chemistry Letters     Full-text available via subscription   (Followers: 43)
Chemistry of Materials     Full-text available via subscription   (Followers: 189)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 9)
Chemistry-Didactics-Ecology-Metrology     Open Access  
ChemistryOpen     Open Access   (Followers: 2)
Chemkon - Chemie Konkret, Forum Fuer Unterricht Und Didaktik     Hybrid Journal  
Chemoecology     Hybrid Journal   (Followers: 2)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 15)
Chemosensors     Open Access  
ChemPhysChem     Hybrid Journal   (Followers: 8)
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: 10)
Chromatographia     Hybrid Journal   (Followers: 23)
Chromatography Research International     Open Access   (Followers: 7)
Clay Minerals     Full-text available via subscription   (Followers: 9)
Cogent Chemistry     Open Access  
Colloid and Interface Science Communications     Open Access  
Colloid and Polymer Science     Hybrid Journal   (Followers: 10)
Colloids and Surfaces B: Biointerfaces     Hybrid Journal   (Followers: 8)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 3)
Combustion Science and Technology     Hybrid Journal   (Followers: 18)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 2)
Composite Interfaces     Hybrid Journal   (Followers: 6)
Comprehensive Chemical Kinetics     Full-text available via subscription   (Followers: 2)
Comptes Rendus Chimie     Full-text available via subscription  
Comptes Rendus Physique     Full-text available via subscription   (Followers: 1)
Computational and Theoretical Chemistry     Hybrid Journal   (Followers: 9)
Computational Biology and Chemistry     Hybrid Journal   (Followers: 12)
Computational Chemistry     Open Access   (Followers: 2)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 9)
Coordination Chemistry Reviews     Full-text available via subscription   (Followers: 2)
Copernican Letters     Open Access  
Critical Reviews in Biochemistry and Molecular Biology     Hybrid Journal   (Followers: 5)
Crystal Structure Theory and Applications     Open Access   (Followers: 3)
CrystEngComm     Full-text available via subscription   (Followers: 10)
Current Catalysis     Hybrid Journal   (Followers: 2)
Current Metabolomics     Hybrid Journal   (Followers: 4)
Current Opinion in Colloid & Interface Science     Hybrid Journal   (Followers: 9)
Current Research in Chemistry     Open Access   (Followers: 8)
Current Science     Open Access   (Followers: 48)
Dalton Transactions     Full-text available via subscription   (Followers: 18)
Detection     Open Access   (Followers: 2)
Developments in Geochemistry     Full-text available via subscription   (Followers: 2)
Diamond and Related Materials     Hybrid Journal   (Followers: 11)
Dislocations in Solids     Full-text available via subscription  
Doklady Chemistry     Hybrid Journal  
Drying Technology: An International Journal     Hybrid Journal   (Followers: 3)
Eclética Química     Open Access   (Followers: 1)
Ecological Chemistry and Engineering S     Open Access   (Followers: 4)
Ecotoxicology and Environmental Contamination     Open Access  
Educación Química     Open Access   (Followers: 1)
Education for Chemical Engineers     Hybrid Journal   (Followers: 5)
EJNMMI Radiopharmacy and Chemistry     Open Access  
Elements     Full-text available via subscription   (Followers: 2)
Environmental Chemistry     Hybrid Journal   (Followers: 8)
Environmental Chemistry Letters     Hybrid Journal   (Followers: 4)
Environmental Science & Technology Letters     Full-text available via subscription   (Followers: 5)
Environmental Science : Nano     Partially Free   (Followers: 1)
Environmental Toxicology & Chemistry     Hybrid Journal   (Followers: 19)

        1 2 3 | Last

Journal Cover Annual Reports in Computational Chemistry
  [SJR: 0.954]   [H-I: 18]   [3 followers]  Follow
    
   Full-text available via subscription Subscription journal
   ISSN (Print) 1574-1400
   Published by Elsevier Homepage  [3031 journals]
  • Annual Reports in Computational Chemistry
    • Abstract: Publication date: 2016
      Source:Annual Reports in Computational Chemistry, Volume 12


      PubDate: 2016-10-10T16:35:50Z
       
  • Cumulative Index
    • Abstract: Publication date: 2016
      Source:Annual Reports in Computational Chemistry, Volume 12


      PubDate: 2016-10-10T16:35:50Z
       
  • Computer Simulation and Modeling Techniques in the Study of
           Nanoparticle-Membrane Interactions
    • Authors: Wang
      Abstract: Publication date: Available online 3 June 2016
      Source:Annual Reports in Computational Chemistry
      Author(s): Z. Ge, Y. Wang
      Given the increased exposure of our environment to nanoparticles (NPs), extensive research has been performed to investigate their interactions with biological systems with the hope of developing NPs that are both safer and more efficient in their designed functions. The plasma membrane represents the first barrier against the entry of nanoparticles into a cell. Depending on their physicochemical properties, most NPs either undergo direct translocation or use the endocytosis pathway to cross this barrier. In this chapter, we review recent computational studies aimed at understanding NP-membrane interactions during these processes. The focus is the technical aspects of these studies to provide a detailed account of the simulation and modeling approaches, which range from all-atom to coarse-grained molecular dynamics simulations, dissipative particle dynamics simulations to continuum modeling. We highlight key steps in the construction and parameterization of the NP model under the framework of each method, followed by example applications reported in recent years. In the last section, we briefly discuss the prospect and challenges of computer simulation and modeling studies aimed at understanding NP-membrane interactions.

      PubDate: 2016-06-15T15:22:20Z
       
  • Prediction of Thermochemical Properties Across the Periodic Table: A
           Review of the correlation consistent Composite Approach (ccCA) Strategies
           and Applications
    • Authors: Peterson D.A.; Penchoff A.K. Wilson
      Abstract: Publication date: Available online 5 May 2016
      Source:Annual Reports in Computational Chemistry
      Author(s): C. Peterson, D.A. Penchoff, A.K. Wilson
      Accurate predictions of thermochemical and spectroscopic properties present challenges as computational costs (eg, memory, disk space, and CPU time) increase when the size of the molecular species and basis sets increase. The correlation consistent Composite Approach (ccCA) is an ab initio composite method that has been designed without empirically optimized parameters to model the energetics of molecules with a goal of predicting energetics within 1kcal/mol for main group species, 3kcal/mol for transition metal species, and 5kcal/mol for lanthanides, from reliable, well-established experimental values. ccCA combines a series of less computationally expensive, albeit, less accurate methodologies, to replicate a much more costly, though much more accurate methodology. Variants of ccCA have been developed to predict chemical properties of compounds containing elements throughout the periodic table. These ccCA variants include methods to accurately describe transition metals, as well as heavy main group, and f-block elements. Some ccCA formulations have been designed to enable the description of large complexes and biomolecules, as well as incorporating solvation effects. An overview of ccCA, the different variants of the method, and applications to organic, transition metal, biochemical, and heavy element species are discussed.

      PubDate: 2016-05-05T19:31:03Z
       
  • Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group
           Elements
    • Authors: T.H. Dunning; D.E. Woon L.T. T.Y. Takeshita B.A. Lindquist Leiding
      Abstract: Publication date: Available online 23 March 2016
      Source:Annual Reports in Computational Chemistry
      Author(s): T.H. Dunning, D.E. Woon, L.T. Xu, T.Y. Takeshita, B.A. Lindquist, J. Leiding
      The valence of an element often exceeds the number of singly occupied orbitals in the electronic configuration of the ground state of the atom. In the early main group elements, the increase in valence is attributed to the formation of sp n hybrid orbitals and in the late main group elements beyond the first row to the formation of 3-center, 4-electron (3c-4e) bonds. Our studies have shown that a single new concept—recoupled pair bonding—underlies the increases in valence in both groups of elements. In this report, we describe recent studies of the CF n and SF n molecules that illustrate the nature of recoupled pair bonds and recoupled pair bond dyads and compare and contrast the recoupled pair bonds formed with the electrons in ns lone pairs (early main group elements) and np lone pairs (late main group elements beyond the first row). Recoupled pair bonding also accounts for many of the other differences in the chemistry of the elements in the first and subsequent rows of the Periodic Table, which is known as the first row anomaly.

      PubDate: 2016-03-26T02:30:36Z
       
  • The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster
           Theory on the Feller–Peterson–Dixon Composite Method
    • Authors: D. Feller; K.A. Peterson; D.A. Dixon
      Pages: 47 - 78
      Abstract: Publication date: Available online 8 August 2016
      Source:Annual Reports in Computational Chemistry
      Author(s): D. Feller, K.A. Peterson, D.A. Dixon
      The degree of completeness in the one-particle expansion, which in most standard orbital–based electronic structure methods involves atom-centered Gaussian basis functions, is central to the prediction of accurate atomic and molecular properties. While there are hundreds of basis sets in the literature capable of yielding low-to-medium quality results, high accuracy requires the use of a convergent and computationally efficient sequence of basis sets capable of systematically addressing the painfully slow one-particle expansion. This issue will be discussed in the context of the Feller–Peterson–Dixon composite method which is intended for well-converged thermochemical and spectroscopic properties across a large portion of the periodic table. Two strategies, one involving very large basis sets and the other involving newly developed, explicitly correlated methods, will be contrasted. Comparison with well-established experimental data covering hundreds of chemical systems (neutral molecules, anions, and cations in both ground and excited states) demonstrates that this admittedly computationally expensive approach is capable of achieving root–mean–square deviation agreement for atomization energies, electron affinities, and ionization potentials within ±0.5kcal/mol and maximum errors within ±1kcal/mol.

      PubDate: 2016-08-09T02:58:57Z
      DOI: 10.1016/bs.arcc.2016.02.001
       
  • Computational Isotope Geochemistry
    • Authors: J.R. Rustad
      Pages: 117 - 156
      Abstract: Publication date: Available online 8 September 2016
      Source:Annual Reports in Computational Chemistry
      Author(s): J.R. Rustad
      Isotope fractionation factors play a key role in modern geochemistry and are used to interpret a broad range of natural phenomena over a wide range of temporal scales. Experimental advances in this area have been driven by significant improvements in mass spectrometry techniques coupled to advances in computational chemistry methods due to advances in software and substantial improvements in hardware. The prediction of isotope fractionation factors requires the ability to predict harmonic frequencies to high accuracy due to the fact that the changes are often in parts per 1000 (per mil). This requires the choice of a good model system that captures the critical geochemical features, the appropriate choice of the computational electronic structure method (correlated molecular orbital theory at least at the second-order Møller–Plesset theory level vs. density functional theory with an appropriate exchange-correlation functional), the choice of the basis set, and the potential use of implicit models for solvation and/or the solid state environment. This chapter describes the computational approaches needed for the prediction of isotope fractionation factors and provides example of the application of these methods to geochemical systems containing atoms from across the periodic table.

      PubDate: 2016-09-14T01:18:25Z
      DOI: 10.1016/bs.arcc.2016.07.001
       
  • Chapter One A Practical Guide to Reliable First Principles Computational
           Thermochemistry Predictions Across the Periodic Table
    • Abstract: 2012
      Publication year: 2012
      Source:Annual Reports in Computational Chemistry, Volume 8

      The Feller–Peterson–Dixon approach to the reliable prediction of thermochemical properties to chemical accuracy is described. The method calculates the total atomization energy of a molecule and then uses experimental atomic heats of formation to calculate the heat of formation. The method is based on extrapolating coupled cluster CCSD(T) calculations of the valence electronic energy to the complete basis set limit followed by additive corrections to the electronic energy including: core–valence interactions, scalar relativistic, spin–orbit, and higher order corrections beyond CCSD(T). Corrections for the nuclear motion in terms of the zero-point energy need to be included and for high-accuracy, Born–Oppenheimer corrections may be added. Issues with these terms and the experimental atomic data are described. A summary of the reliability of the approach is presented.

      PubDate: 2012-12-15T09:26:46Z
       
  • Chapter Two Ab Initio Composite Approaches Potential Energy Surfaces and
           Excited Electronic States
    • Abstract: 2012
      Publication year: 2012
      Source:Annual Reports in Computational Chemistry, Volume 8

      The correlation consistent composite approach (ccCA) is a thermochemical model devised to achieve energetics (i.e. enthalpies of formation, ionization potentials, and proton affinities) akin to those obtained using electronic correlation methods such as CCSD(T) at the complete basis set limit, but at much greater computational efficiency. While the approach has proven great utility, the prediction of features of potential energy surfaces, bond formation and bond breaking, and excited states can warrant a multireference wavefunction-based approach. This report illustrates the development of MR-ccCA, a multireference analog of ccCA, which is based upon a CASPT2 reference. The successful application of MR-ccCA has been demonstrated in the study of potential energy curves of C2, spectroscopic constants of C2, N2, and O2, and properties of silicon compounds and a few other first row and second row molecules.

      PubDate: 2012-12-15T09:26:46Z
       
 
 
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