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  Subjects -> CHEMISTRY (Total: 876 journals)
    - ANALYTICAL CHEMISTRY (54 journals)
    - CHEMISTRY (614 journals)
    - CRYSTALLOGRAPHY (21 journals)
    - ELECTROCHEMISTRY (26 journals)
    - INORGANIC CHEMISTRY (43 journals)
    - ORGANIC CHEMISTRY (48 journals)
    - PHYSICAL CHEMISTRY (70 journals)

CHEMISTRY (614 journals)                  1 2 3 4 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
2D Materials     Hybrid Journal   (Followers: 13)
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: 42)
ACS Chemical Neuroscience     Full-text available via subscription   (Followers: 20)
ACS Combinatorial Science     Full-text available via subscription   (Followers: 20)
ACS Macro Letters     Full-text available via subscription   (Followers: 25)
ACS Medicinal Chemistry Letters     Full-text available via subscription   (Followers: 40)
ACS Nano     Full-text available via subscription   (Followers: 265)
ACS Photonics     Full-text available via subscription   (Followers: 13)
ACS Synthetic Biology     Full-text available via subscription   (Followers: 23)
Acta Chemica Iasi     Open Access   (Followers: 2)
Acta Chimica Sinica     Full-text available via subscription   (Followers: 1)
Acta Chimica Slovaca     Open Access   (Followers: 1)
Acta Chimica Slovenica     Open Access  
Acta Chromatographica     Full-text available via subscription   (Followers: 8)
Acta Facultatis Medicae Naissensis     Open Access  
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 6)
Acta Scientifica Naturalis     Open Access   (Followers: 2)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 5)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 8)
Adsorption Science & Technology     Full-text available via subscription   (Followers: 5)
Advanced Functional Materials     Hybrid Journal   (Followers: 54)
Advanced Science Focus     Free   (Followers: 5)
Advances in Chemical Engineering and Science     Open Access   (Followers: 65)
Advances in Chemical Science     Open Access   (Followers: 16)
Advances in Chemistry     Open Access   (Followers: 20)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 19)
Advances in Drug Research     Full-text available via subscription   (Followers: 21)
Advances in Enzyme Research     Open Access   (Followers: 9)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 7)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 15)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 9)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 25)
Advances in Nanoparticles     Open Access   (Followers: 15)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 15)
Advances in Polymer Science     Hybrid Journal   (Followers: 43)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 17)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 18)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 6)
Advances in Science and Technology     Full-text available via subscription   (Followers: 12)
African Journal of Bacteriology Research     Open Access  
African Journal of Chemical Education     Open Access   (Followers: 3)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 7)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 2)
Al-Kimia : Jurnal Penelitian Sains Kimia     Open Access  
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 2)
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 61)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 15)
American Journal of Chemistry     Open Access   (Followers: 29)
American Journal of Plant Physiology     Open Access   (Followers: 11)
American Mineralogist     Hybrid Journal   (Followers: 15)
Analyst     Full-text available via subscription   (Followers: 38)
Angewandte Chemie     Hybrid Journal   (Followers: 164)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 236)
Annales UMCS, Chemia     Open Access  
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 5)
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: 9)
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: 13)
Anti-Infective Agents     Hybrid Journal   (Followers: 3)
Antiviral Chemistry and Chemotherapy     Hybrid Journal   (Followers: 1)
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 8)
Applied Spectroscopy     Full-text available via subscription   (Followers: 22)
Applied Surface Science     Hybrid Journal   (Followers: 31)
Arabian Journal of Chemistry     Open Access   (Followers: 5)
ARKIVOC     Open Access   (Followers: 1)
Asian Journal of Biochemistry     Open Access   (Followers: 1)
Atomization and Sprays     Full-text available via subscription   (Followers: 4)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 2)
Avances en Quimica     Open Access  
Biochemical Pharmacology     Hybrid Journal   (Followers: 10)
Biochemistry     Full-text available via subscription   (Followers: 337)
Biochemistry Insights     Open Access   (Followers: 6)
Biochemistry Research International     Open Access   (Followers: 6)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 9)
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: 1)
Biomacromolecules     Full-text available via subscription   (Followers: 20)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Biomedical Chromatography     Hybrid Journal   (Followers: 7)
Biomolecular NMR Assignments     Hybrid Journal   (Followers: 3)
BioNanoScience     Partially Free   (Followers: 5)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 119)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 84)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 18)
Biosensors     Open Access   (Followers: 2)
Biotechnic and Histochemistry     Hybrid Journal   (Followers: 2)
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: 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: 10)
Canadian Mineralogist     Full-text available via subscription   (Followers: 6)
Carbohydrate Research     Hybrid Journal   (Followers: 26)
Carbon     Hybrid Journal   (Followers: 71)
Catalysis for Sustainable Energy     Open Access   (Followers: 7)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 7)
Catalysis Science and Technology     Free   (Followers: 8)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysts     Open Access   (Followers: 9)
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: 18)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Full-text available via subscription   (Followers: 73)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 26)
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 3)
Chemical Research in Toxicology     Full-text available via subscription   (Followers: 22)
Chemical Reviews     Full-text available via subscription   (Followers: 181)
Chemical Science     Open Access   (Followers: 23)
Chemical Technology     Open Access   (Followers: 22)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 5)
Chemical Week     Full-text available via subscription   (Followers: 7)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 56)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 24)
ChemInform     Hybrid Journal   (Followers: 8)
Chemistry & Biodiversity     Hybrid Journal   (Followers: 7)
Chemistry & Biology     Full-text available via subscription   (Followers: 32)
Chemistry & Industry     Hybrid Journal   (Followers: 6)
Chemistry - A European Journal     Hybrid Journal   (Followers: 151)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 16)
Chemistry and Materials Research     Open Access   (Followers: 20)
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: 44)
Chemistry of Materials     Full-text available via subscription   (Followers: 245)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 9)
Chemistry World     Full-text available via subscription   (Followers: 19)
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: 4)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 14)
Chemosensors     Open Access  
ChemPhysChem     Hybrid Journal   (Followers: 11)
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: 24)
Chromatography     Open Access   (Followers: 2)
Chromatography Research International     Open Access   (Followers: 6)
Clay Minerals     Full-text available via subscription   (Followers: 10)
Cogent Chemistry     Open Access  
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: 6)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 5)
Combustion Science and Technology     Hybrid Journal   (Followers: 22)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 2)
Composite Interfaces     Hybrid Journal   (Followers: 7)
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: 1)
Computational and Theoretical Chemistry     Hybrid Journal   (Followers: 9)
Computational Biology and Chemistry     Hybrid Journal   (Followers: 11)
Computational Chemistry     Open Access   (Followers: 2)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 10)
Coordination Chemistry Reviews     Full-text available via subscription   (Followers: 3)
Copernican Letters     Open Access   (Followers: 1)
Corrosion Series     Full-text available via subscription   (Followers: 6)
Critical Reviews in Biochemistry and Molecular Biology     Hybrid Journal   (Followers: 5)
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  
Current Metabolomics     Hybrid Journal   (Followers: 5)
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: 14)
Current Research in Chemistry     Open Access   (Followers: 8)
Current Science     Open Access   (Followers: 70)
Current Trends in Biotechnology and Chemical Research     Open Access   (Followers: 3)
Dalton Transactions     Full-text available via subscription   (Followers: 23)
Detection     Open Access   (Followers: 2)
Developments in Geochemistry     Full-text available via subscription   (Followers: 2)
Diamond and Related Materials     Hybrid Journal   (Followers: 12)
Dislocations in Solids     Full-text available via subscription  
Doklady Chemistry     Hybrid Journal  

        1 2 3 4 | 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  [3177 journals]
  • Chapter One Benchmark Databases of Intermolecular Interaction Energies:
           Design, Construction, and Significance
    • Authors: Konrad Patkowski
      Pages: 3 - 91
      Abstract: Publication date: 2017
      Source:Annual Reports in Computational Chemistry, Volume 13
      Author(s): Konrad Patkowski
      Theoretical and computational chemistry is constantly striving for a more accurate, more efficient, and more robust description of noncovalent interactions. In this quest, a very important factor has been the development of benchmark databases of accurate interaction energies for model complexes. In this review, we first establish the coupled-cluster approach with single, double, and perturbative triple excitations (CCSD(T)) at the complete basis set (CBS) limit as the method of choice for generating accurate benchmark interaction energies and illustrate the options and challenges to obtaining a precise CCSD(T)/CBS estimate. We then discuss the effects beyond the frozen-core CCSD(T) level that need to be included to further improve the accuracy. Moving on from single-system interaction energies to complete databases, we discuss the issues of geometrical and system type diversity that need to be considered for the transferability of the conclusions reached for a particular dataset. We then review the most popular existing databases of noncovalently interacting dimers and clusters, paying special attention to the newest and largest “third-generation” benchmark sets exhibiting the highest diversity. While benchmark noncovalent databases have been utilized for a broad range of purposes, we focus our attention on their use in the assessment and refinement of various efficient approximations to CCSD(T)/CBS, including density functional, wavefunction, semiempirical, and force field approaches.

      PubDate: 2017-12-12T10:41:59Z
      DOI: 10.1016/bs.arcc.2017.06.004
      Issue No: Vol. 13 (2017)
       
  • Chapter Five Plane-Wave DFT Methods for Chemistry
    • Authors: Eric J. Bylaska
      Pages: 185 - 228
      Abstract: Publication date: 2017
      Source:Annual Reports in Computational Chemistry, Volume 13
      Author(s): Eric J. Bylaska
      A detailed description of modern plane-wave density functional theory (DFT) methods and software (contained in the NWChem package) is described that allows for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e., hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications on the structure of the goethite + water interface and the hydrolysis of nitroaromatic molecules are described.

      PubDate: 2017-12-12T10:41:59Z
      DOI: 10.1016/bs.arcc.2017.06.006
      Issue No: Vol. 13 (2017)
       
  • Chapter Six Gaussian Accelerated Molecular Dynamics: Theory,
           Implementation, and Applications
    • Authors: Yinglong Miao; J. Andrew McCammon
      Pages: 231 - 278
      Abstract: Publication date: 2017
      Source:Annual Reports in Computational Chemistry, Volume 13
      Author(s): Yinglong Miao, J. Andrew McCammon
      A novel Gaussian Accelerated Molecular Dynamics (GaMD) method has been developed for simultaneous unconstrained enhanced sampling and free energy calculation of biomolecules. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of the biomolecules. Furthermore, by constructing a boost potential that follows a Gaussian distribution, accurate reweighting of GaMD simulations is achieved via cumulant expansion to the second order. The free energy profiles obtained from GaMD simulations allow us to identify distinct low energy states of the biomolecules and characterize biomolecular structural dynamics quantitatively. In this chapter, we present the theory of GaMD, its implementation in the widely used molecular dynamics software packages (AMBER and NAMD), and applications to the alanine dipeptide biomolecular model system, protein folding, biomolecular large-scale conformational transitions, and biomolecular recognition.

      PubDate: 2017-12-12T10:41:59Z
      DOI: 10.1016/bs.arcc.2017.06.005
      Issue No: Vol. 13 (2017)
       
  • The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure
           by Means of the Extreme-Pressure Polarizable Continuum Model
    • Authors: Roberto Cammi
      Abstract: Publication date: Available online 1 August 2017
      Source:Annual Reports in Computational Chemistry
      Author(s): Roberto Cammi
      A new quantum chemical method, XP-PCM, for studying reactive systems at extreme high pressures (p > 1 GPa) is reviewed. The method is an extension of the standard polarizable continuum model, that is, usually used for the description of a molecular solute at a standard condition of pressure and temperature. It introduces the effects of the pressure by means of the increase of the Pauli repulsion interaction between the solute and the environment, which is the dominant component of the intermolecular interactions in dense system at extreme high pressure. The XP-PCM method allows one to build an effective potential energy surface from which the effect of the pressure on the activation energy and the reaction energy can be determined. From this information, the activation and reaction volumes can be estimated. The Diels–Alder dimerization of cyclopentadiene under extremely high pressure is presented as working case.

      PubDate: 2017-08-03T23:06:33Z
      DOI: 10.1016/bs.arcc.2017.06.001
       
  • Interpreting Bonding and Spectra With Correlated, One-Electron Concepts
           From Electron Propagator Theory
    • Authors: Joseph V. Ortiz
      Abstract: Publication date: Available online 1 August 2017
      Source:Annual Reports in Computational Chemistry
      Author(s): Joseph V. Ortiz
      Electron propagator theory provides a strategy with computational and interpretive advantages for the prediction of electron attachment and detachment energies and other properties of molecules and molecular ions. Although the effects of electron correlation may be systematically included up to the exact limit, transparent generalizations of one-electron concepts also are procured by the electron propagator approach to molecular electronic structure. Generalized molecular-orbital concepts emerge from the Dyson quasiparticle equation, including correlated electron binding energies and their Dyson orbitals. This information suffices to predict transition probabilities which are probed in various kinds of spectroscopic and scattering experiments. Relationships between correlated transition and reference-state properties are discussed. Approximations in the self-energy operator, wherein relaxation and correlation effects on electron binding energies reside, are described. Emphasis is placed on approaches that employ a separation between occupied and virtual spin-orbitals such as the renormalized partial third order, the nondiagonal renormalized second order, the second-order transition operator and the Brueckner-doubles, triple-index ionization operator methods. Computational characteristics of these methods are compared with those of older precedents, including the second order, outer valence green function, and GW self-energies. Results of numerical tests on molecules of general interest and improved strategies for treating basis-set effects are reviewed. Recent and noteworthy applications to molecular wires, solvated molecules and ions, gas-phase anions, super-halogens, positron–molecule complexes, anionic resonances, and photoionization cross sections are summarized.

      PubDate: 2017-08-03T23:06:33Z
      DOI: 10.1016/bs.arcc.2017.06.002
       
  • Dissociation in Binary Acid/Base Clusters: An Examination of
           Inconsistencies Introduced Into the Many-Body Expansion by Naïve
           Fragmentation Schemes
    • Authors: Gregory S. Tschumper; Thomas L. Ellington; Sarah N. Johnson
      Abstract: Publication date: Available online 1 August 2017
      Source:Annual Reports in Computational Chemistry
      Author(s): Gregory S. Tschumper, Thomas L. Ellington, Sarah N. Johnson
      Certain processes, such as proton transfer or dissociation, can introduce inconsistencies into computational techniques based on the many-body expansion if the identities of the fragments that define the expansion change. This report uses simple binary acid/base clusters to illustrate this potential problem and to quantify the effects of these inconsistencies on the total and relative electronic energies of the clusters. The 2-body:Many-body CCSD(T):MP2 approach developed in our lab typically deviates from CCSD(T) reference values by only a few hundredths of a kcal mol−1 for clusters in which monomer-based fragment definitions are entirely consistent. These deviations generally grow to at least several tenths of a kcal mol−1 for clusters where inconsistencies are introduced by such simple fragment definitions. In fact, the magnitude of the discrepancies can actually exceed 1kcal mol−1 (or 25%) for the relative electronic energies.

      PubDate: 2017-08-03T23:06:33Z
      DOI: 10.1016/bs.arcc.2017.06.003
       
 
 
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