An Evolutionary Algorithm for the Global Optimization of Molecular Clusters: Application to Water, Benzene, and Cation-benzene



Journal of Physical Chemistry A, Journal of Physical Chemistry A, February 2011

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Year 2015 : 3 citations

 Low?energy structures of benzene clusters with a novel accurate potential surface
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 Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
LFL Oliveira, J Cuny, M Morinière, L Dontot… - Physical Chemistry …, 2015 -

 Pure and Hybrid Evolutionary Computing in Global Optimization of Chemical Structures: from Atoms and Molecules to Clusters and Crystals
K Sarkar, SP Bhattacharyya - arXiv preprint arXiv:1509.00028, 2015 -

Year 2014 : 6 citations

 Exploring energy landscapes: from molecular to mesoscopic systems
D Chakrabarti, H Kusumaatmaja, V Rühle… - Physical Chemistry …, 2014 -

 Quantum chemical investigations on molecular clusters
SR Gadre, SD Yeole, N Sahu - Chemical reviews, 2014 - ACS Publications

 Structure, spectroscopy and electronic properties of neutral lattice-like (MgO) n clusters: a study based on a blending of DFT with stochastic algorithms inspired by …
SG Neogi, P Chaudhury - Structural Chemistry, 2014 - Springer

 Hydration of HNO 3–HOCl clusters: Bonding properties
FM Balc?, N Uras-Aytemiz, R Escribano… - Computational and …, 2014 - Elsevier

 Activation of Pt–O and Pt–H bonds: DFT studies on adsorption of [Gd (H 2 O) n] 3+(n= 8–9) with Ptn (n= 3–7) cluster
M Carmona-Pichardo, RL Camacho-Mendoza… - Computational and …, 2014 - Elsevier

 Potassium ion surrounded by aromatic rings: molecular dynamics of the first solvation shell
M Albertí, A Aguilar, JMC Marques - The European Physical Journal D, 2014 - Springer

Year 2013 : 7 citations

 PDECO: Parallel differential evolution for clusters optimization
Z Chen, X Jiang, J Li, S Li… - Journal of computational …, 2013 - Wiley Online Library

 Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6) n-(H2O) m (n= 1–4; m= 1–6) aggregates
M Albertí, NF Lago - The European Physical Journal D, 2013 - Springer

 A sphere-cut-splice crossover for the evolution of cluster structures
Z Chen, X Jiang, J Li, S Li - The Journal of chemical physics, 2013 -

 Structures, stability, and growth sequence patterns of small homoclusters of naphthalene, anthracene, phenanthrene, phenalene, naphthacene, and pyrene
H Takeuchi - Computational and Theoretical Chemistry, 2013 - Elsevier

 Double ?–? stacking dynamics of benzene trimer cation: direct ab initio molecular dynamics (AIMD) study
H Tachikawa - Theoretical Chemistry Accounts, 2013 - Springer

 A Model Potential for Acetonitrile: from Small Clusters to Liquid
M Albertí, A Amat, F De Angelis… - The Journal of Physical …, 2013 - ACS Publications

 A sphere-cut-splice crossover for the evolution of cluster
Z Chen, X Jiang, J Li, S Li - 2013 -

Year 2012 : 5 citations

 Matthew A. Addicoat, Alister J. Page, Zoe E. Brain, Lloyd Flack , Keiji Morokuma, Stephan Irle. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes. Journal of Chemical Theory and Computation, 2012 - ACS Publications.

 M Albertí, A Aguilar, JM Lucas, F. Pirani. Competitive Role of CH4–CH4 and CH? ? Interactions in C6H6–(CH4) n Aggregates: The Transition from Dimer to Cluster Features. The Journal of Physical Chemistry A, 2012 - ACS Publications.

 M Albertí, A Costantini, A Laganá. F. Pirani. Are Micelles Needed to Form Methane Hydrates in Sodium Dodecyl Sulfate Solutions? The Journal of Physical Chemistry B, 2012 - ACS Publications.

 H Tachikawa. Direct Ab-Initio Molecular Dynamics (MD) Study on the Ionization on Benzene Dimer. RSC Advances, 2012.

 O Paranaiba Vilela Neto, AS Pimentel, M. Pacheco, E. Silveira. Evolutionary algorithms applied to elucidate ionic water cluster structure formation. Proceedings of GECCO-2012.

Year 2011 : 3 citations

 M Albertí, F Pirani. Features of Ar Solvation Shells in Neutral and Ionic Clustering: The Competitive Role of Two-Body and Many-Body Interactions. The Journal of Physical Chemistry A, 2011 - ACS Publications

 ZE Brain, MA Addicoat. Optimization of a genetic algorithm for searching molecular conformer space. The Journal of chemical physics, 2011.

 D Chakrabarti, TS Totton, M Kraft, D. Wales. A survey of the potential energy surface for the (benzene) 13 cluster. Phys. Chem. Chem. Phys., 2011.