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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...
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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...
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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...
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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,...
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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....
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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...
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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...
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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...
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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...
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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...
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Water Solutions of Amphiphilic Polymers: Nanostructure Formation and Possibilities for Catalysis
A concept of amphiphilicity in application to monomer units of water-soluble polymers is presented. Molecular simulation and experimental studies...
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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...
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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...
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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...
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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...
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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...
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Transition Metal Catalyzed σ-Bond Activation and Formation Reactions
The factors controlling the transition metal catalyzed σ-bond (including H-H, C-H and C-C) activation and formation, the fundamental steps of many...
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Applications of Evolutionary Computation in Structure Determination from Diffraction Data
Evolutionary algorithms are finding increasing use in the study of a wide range of different types of diffraction data. In this chapter, we review...
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Excited States and Optical Spectroscopy of Nitronyl Nitroxides and their Lanthanide and Transition Metal Complexes
Nitronyl nitroxides are stable free radicals that have been used to prepare new molecular solids with intriguing magnetic properties. These...