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Matteo Cavalleri
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103 followers
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How to tell if a toy is for boys or girls #giftguide  
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New work in the +International Journal of Quantum Chemistry  discusses the main challenges in the use of DFT to study catalysis by transition metal oxides with strongly correlated electrons. #Freetoread #DFT+U
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It is only by combining theoretical and experimental strategies that real insight in the complex microscopic aspects of the molecule-to-material transformation processes can be achieved. #CVD #Freetoread 
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Do you know that calculating the properties of electrons using random samples can lead to much higher accuracy solutions of the Schrödinger equation?
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In their #Freetoread review on global optimization of clusters, Sven Heiles and Roy Johnston examine how genetic algorithms and basin hopping (and other "classical" global optimization techniques) can be adapted to work with first-principles schemes. 
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The development of more powerful global search algorithms and increasingly efficient electronic structure methods over the past decade, coupled with significant enhancements in computer power, has facilitated the exploration of clusters and nanoparticles at relatively high levels of theory. A new,  #freetoread  review in +International Journal of Quantum Chemistry describes the implementation and application of global optimization algorithms to search for global minimum cluster structures directly using electronic structure methods. These methods are critically compared with search algorithms using empirical potentials and possible future trends are discussed.
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