On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
Reddy, Sandeep K, Straight, Shelby C, Bajaj, Pushp, Huy Pham, C, Riera, Marc, Moberg, Daniel R, Morales, Miguel A, Knight, Chris, Götz, Andreas W, Paesani, Francesco
Published in The Journal of chemical physics (21.11.2016)
Published in The Journal of chemical physics (21.11.2016)
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Journal Article
Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces
Riera, Marc, Mardirossian, Narbe, Bajaj, Pushp, Götz, Andreas W, Paesani, Francesco
Published in The Journal of chemical physics (28.10.2017)
Published in The Journal of chemical physics (28.10.2017)
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Journal Article
Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces
Bajaj, Pushp, Götz, Andreas W, Paesani, Francesco
Published in Journal of chemical theory and computation (14.06.2016)
Published in Journal of chemical theory and computation (14.06.2016)
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Journal Article
Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces
Bajaj, Pushp, Wang, Xiao-Gang, Carrington, Jr, Tucker, Paesani, Francesco
Published in The Journal of chemical physics (14.03.2018)
Published in The Journal of chemical physics (14.03.2018)
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Journal Article
On the representation of many-body interactions in water
Medders, Gregory R, Götz, Andreas W, Morales, Miguel A, Bajaj, Pushp, Paesani, Francesco
Published in The Journal of chemical physics (14.09.2015)
Published in The Journal of chemical physics (14.09.2015)
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Journal Article
Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes
Bajaj, Pushp, Zhuang, Debbie, Paesani, Francesco
Published in The journal of physical chemistry letters (06.06.2019)
Published in The journal of physical chemistry letters (06.06.2019)
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Journal Article
Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters
Bajaj, Pushp, Riera, Marc, Lin, Jason K, Mendoza Montijo, Yaira E, Gazca, Jessica, Paesani, Francesco
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.04.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.04.2019)
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Interactive module for dyslexic children
Bajaj, Pushp, Dewan, Basudha, Chauhan, Arjun, Sood, Meenakshi
Published in 2016 3rd International Conference on Computing for Sustainable Global Development (INDIACom) (01.03.2016)
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Published in 2016 3rd International Conference on Computing for Sustainable Global Development (INDIACom) (01.03.2016)
Conference Proceeding
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
Reddy, Sandeep K, Straight, Shelby C, Bajaj, Pushp, Pham, C Huy, Riera, Marc, Moberg, Daniel R, Morales, Miguel A, Knight, Chris, Andreas W Gotz, Paesani, Francesco
Published in arXiv.org (09.09.2016)
Published in arXiv.org (09.09.2016)
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Journal Article