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Theoretical and computational chemistry

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  1. Computer-Aided Conformation-Dependent Design of Copolymer Sequences

    A survey is given of the simulation methods as applied to the design of nontrivial sequences in synthetic copolymers aimed at achieving desired...
    Pavel G. Khalatur, Alexei R. Khokhlov in Conformation-Dependent Design of Sequences in Copolymers I
    Chapter

  2. After-Action of the Ideas of I.M. Lifshitz in Polymer and Biopolymer Physics

    We review the development of ideas in polymer physics initially formulated by I.M. Lifshitz. We start with general issues in polymer statistics,...
    Alexander Yu. Grosberg, Alexei R. Khokhlov in Conformation-Dependent Design of Sequences in Copolymers II
    Chapter

  3. Role of Physical Factors in the Process of Obtaining Copolymers

    A brief introduction into the principles of the statistical description of the chemical structure of linear heteropolymers is given....
    Semion I. Kuchanov, Alexei R. Khokhlov in Conformation-Dependent Design of Sequences in Copolymers II
    Chapter

  4. Crystallographic Studies of Native and Mutant Orotidine 5′phosphate Decarboxylases

    This review aims to use the results of an approach combining crystallographic structure analysis with mutational studies as a framework for the...
    Ning Wu, Emil F. Pai in Orotidine Monophosphate Decarboxylase
    Chapter

  5. Application of Evolutionary Algorithms to Global Cluster Geometry Optimization

    This contribution focuses upon the application of evolutionary algorithms to the nondeterministic polynomial hard problem of global cluster geometry...
    Bernd Hartke in Applications of Evolutionary Computation in Chemistry
    Chapter

  6. Angular momentum and spectral decomposition of ring currents: aromaticity and the annulene model

    By a widely accepted criterion, an aromatic (anti-aromatic) π-conjugated system is one that sustains a global diatropic (paratropic) ring current...
    A. Soncini, P. W. Fowler, L. W. Jenneskens in Intermolecular Forces and Clusters I
    Chapter

  7. Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques

    Methods, evolutionary and systematic search approaches, and applications of crystal structure prediction of closest-packed and framework materials...
    Scott M. Woodley in Applications of Evolutionary Computation in Chemistry
    Chapter

  8. Survey of Enzymological Data on ODCase

    OMP decarboxylase (ODCase) has been the subject of enzymological, structural, and theoretical studies for several decades, yet its highly proficient...
    Jeffrey A. Smiley in Orotidine Monophosphate Decarboxylase
    Chapter

  9. Triplet Emitters for OLED Applications. Mechanisms of Exciton Trap** and Control of Emission Properties

    Triplet emitter materials present attractive possibilities for optimizations of organic/organometallic light emitting diodes (OLEDs). This is due to...
    Hartmut Yersin in Transition Metal and Rare Earth Compounds
    Chapter

  10. Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules

    This article is devoted to the most recent, i.e. taking place within the last few years, theoretical developments in the field of intermolecular...
    Krzysztof Szalewicz, Konrad Patkowski, Bogumil Jeziorski in Intermolecular Forces and Clusters II
    Chapter

  11. n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters

    A new methodology is proposed in which large basis set MP2-level calculations can be extended to water clusters with as many as 50 monomers. The...
    R. A. Christie, K. D. Jordan in Intermolecular Forces and Clusters II
    Chapter

  12. Interaction Potentials for Water from Accurate Cluster Calculations

    Recent advances in the area of ab initio theory combined with the development of efficient electronic structure software suites that take...
    Sotiris S. Xantheas in Intermolecular Forces and Clusters II
    Chapter

  14. Co-Oligomerization of 1,3-Butadiene and Ethylene Promoted by Zerovalent ‘Bare’ Nickel Complexes

    The transition-metal-catalyzed cyclooligomerization of 1,3-dienes and the co-oligomerization of 1,3-dienes and alkenes, that involve the...
    Sven Tobisch in Theoretical Aspects of Transition Metal Catalysis
    Chapter

  15. What Has Theory and Crystallography Revealed About the Mechanism of Catalysis by Orotidine Monophosphate Decarboxylase?

    In 1995, Wolfenden and Radzicka showed that orotidine 5′-monophosphate decarboxylase (ODCase) was the most proficient enzyme. Since then, the...
    K. N. Houk, Dean J. Tantillo, ... Yunfeng Hu in Orotidine Monophosphate Decarboxylase
    Chapter

  16. Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-Metal Complexes

    Many σ-bond activation reactions are classified into two main categories, oxidative addition and metathesis, except for several examples. Important...
    Shigeyoshi Sakaki in Theoretical Aspects of Transition Metal Catalysis
    Chapter

  17. Late Transition Metals as Homo- and Co-Polymerization Catalysts

    In the present account we address two aspects of the polymerization processes catalyzed by the late-transition-metal complexes: (i) influence of the...
    Artur Michalak, Tom Ziegler in Theoretical Aspects of Transition Metal Catalysis
    Chapter

  18. Modelling Intermolecular Forces for Organic Crystal Structure Prediction

    Computational prediction of the crystal structures of an organic molecule requires sufficiently accurate models for the forces between the...
    Sarah (Sally) L. Price, Louise S. Price in Intermolecular Forces and Clusters I
    Chapter

  19. Interactions with Aromatic Rings

    Intermolecular interactions of aromatic molecules (π/π, OH/π, NH/π and cation/π interactions) are important in many fields of chemistry and...
    Seiji Tsuzuki in Intermolecular Forces and Clusters I
    Chapter

  20. Catalysis by Enzyme Conformational Change

    An energy decomposition scheme is presented to elucidate the importance of the change of protein conformation substates to the reduction of...
    Jiali Gao, Kyoungrim Lee Byun, Ronald Kluger in Orotidine Monophosphate Decarboxylase
    Chapter
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