Publications by authors named "Colleen Bertoni"

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The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems.
Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S Leang

J Chem Theory Comput· March 2024

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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.
Federico Zahariev, Peng Xu, Bryce M Westheimer, Simon Webb, Jorge Galvez Vallejo, Colleen Bertoni

J Chem Theory Comput· October 2023

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Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller-Plesset perturbation method.
Buu Q Pham, Laura Carrington, Ananta Tiwari, Sarom S Leang, Melisa Alkan, Colleen Bertoni

J Chem Phys· April 2023

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Prediction of correlation energies using variational subspace valence bond.
Graham D Fletcher, Colleen Bertoni, Murat Keceli, Michael J D'Mello

J Chem Phys· September 2022

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Recent developments in the general atomic and molecular electronic structure system.
Giuseppe M J Barca, Colleen Bertoni, Laura Carrington, Dipayan Datta, Nuwan De Silva

J Chem Phys· April 2020

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Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method.
Graham D Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello

J Comput Chem· June 2019

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Multipole Moments in the Effective Fragment Potential Method.
Colleen Bertoni, Lyudmila V Slipchenko, Alston J Misquitta, Mark S Gordon

J Phys Chem A· March 2017

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Analytic Gradients for the Effective Fragment Molecular Orbital Method.
Colleen Bertoni, Mark S Gordon

J Chem Theory Comput· October 2016

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Efficient and accurate fragmentation methods.
Spencer R Pruitt, Colleen Bertoni, Kurt R Brorsen, Mark S Gordon

Acc Chem Res· September 2014

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Mechanisms Underlying Ion Transport in Lamellar Block Copolymer Membranes.
Venkat Ganesan, Victor Pyramitsyn, Colleen Bertoni, Manas Shah

ACS Macro Lett· April 2012

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