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130626  eng 
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a 9789400709232

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1 

a Leszczynski, Jerzy
e [editor]

245 
0 
0 
a Practical Aspects of Computational Chemistry II
h Elektronische Ressource
b An Overview of the Last Two Decades and Current Trends
c edited by Jerzy Leszczynski, Manoj Shukla

250 


a 1st ed. 2012

260 


a Dordrecht
b Springer Netherlands
c 2012, 2012

300 


a XII, 544 p
b online resource

505 
0 

a On two recent developments in the description of molecular properties in solution by using the Polarizable Continuum Model (PCM): the coupledcluster theory, and the molecules at extreme pressures  The distribution of internal distances for ionic pairs in solvents of various polarity  Digraph in Chemistry: All Possible Structures and Temperaturedependent Distribution of Water Cluster  "GeneralizedEnsemble Algorithms for Simulations of Complex Molecular Systems"  "GeneralizedEnsemble Algorithms for Simulations of Complex Molecular Systems"  Modelling of Chemical Reactivity of Carbon Nanotubes: A Review  Advancing Understanding and Design of Functional Materials through Theoretical and Computational Chemical Physics  New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity and Toxicity  Progress in Predictions of Environmentally Important PhysicoChemical Properties of Energetic Materials: Applications of QuantumChemical Calculations  Stateoftheart calculations of the 3d transitionmetal dimers: Mn2 and Sc2  Theoretical Study of Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes  Application of QuantumChemical Techniques to Model Environmental Mercury Depletion Reactions  Computational Perspectives on Organolithium Carbenoids  Potential Path of DNA Damage: Electron Attachment Induced DNA Single Strand Breaks

653 


a Chemistry, Physical and theoretical

653 


a Theoretical Chemistry

653 


a Mathematical physics

653 


a Theoretical, Mathematical and Computational Physics

700 
1 

a Shukla, Manoj
e [editor]

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0 
7 
a eng
2 ISO 6392

989 


b Springer
a Springer eBooks 2005

028 
5 
0 
a 10.1007/9789400709232

856 
4 
0 
u https://doi.org/10.1007/9789400709232?nosfx=y
x Verlag
3 Volltext

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0 

a 541.2

520 


a Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by wellknown experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed.

520 


a electronic structure and properties of 3d transition metal dimers, the bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of lowenergy electron induced DNA damage. This volume is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information toundergraduate, graduate, and PhD students as well as to established researchers

520 


a Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the CoupledCluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperaturedependent distribution of water cluster, generalizedensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walledcarbon nanotube, designing of functional materials, importance of longrange dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physicochemical properties of energetic materials,
