Pushp Bajaj
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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters …
SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ...
The Journal of chemical physics 145 (19), 194504, 2016
1282016
On the representation of many-body interactions in water
GR Medders, AW Götz, MA Morales, P Bajaj, F Paesani
The Journal of chemical physics 143 (10), 104102, 2015
802015
Toward chemical accuracy in the description of ion–water interactions through many-body representations. I. Halide–water dimer potential energy surfaces
P Bajaj, AW Gotz, F Paesani
Journal of chemical theory and computation 12 (6), 2698-2705, 2016
542016
i-TTM model for ab initio-based ion–water interaction potentials. 1. Halide–water potential energy functions
DJ Arismendi-Arrieta, M Riera, P Bajaj, R Prosmiti, F Paesani
The Journal of Physical Chemistry B 120 (8), 1822-1832, 2016
512016
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
M Riera, N Mardirossian, P Bajaj, AW Götz, F Paesani
The Journal of chemical physics 147 (16), 161715, 2017
342017
Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces
P Bajaj, XG Wang, T CarringtonJr, F Paesani
The Journal of chemical physics 148 (10), 102321, 2017
322017
Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex
P Bajaj, JO Richardson, F Paesani
Nature chemistry 11 (4), 367-374, 2019
282019
Halide ion microhydration: Structure, energetics, and spectroscopy of small halide–water clusters
P Bajaj, M Riera, JK Lin, YE Mendoza Montijo, J Gazca, F Paesani
The Journal of Physical Chemistry A 123 (13), 2843-2852, 2019
132019
Chemical accuracy in modeling halide ion hydration from many-body representations
F Paesani, P Bajaj, M Riera
Advances in Physics: X 4 (1), 1631212, 2019
132019
Specific ion effects on hydrogen-bond rearrangements in the halide–dihydrate complexes
P Bajaj, D Zhuang, F Paesani
The journal of physical chemistry letters 10 (11), 2823-2828, 2019
122019
Modeling hydration, one water molecule at a time: Towards realistic computer simulations through many-body representations and data-driven algorithm
MR Riambau, P Bajaj, C Egan, B Bizzarro, F Paesani
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Towards a realistic modeling of ion hydration, one molecule at a time
M Riera, P Bajaj, D Zhuang, C Egan, B Bizzarro, F Paesani
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Modeling hydration, one water molecule at a time
P Bajaj, M Riera, A Goetz, D Moberg, F Paesani
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
Achieving chemical accuracy across phases through many-body potential energy surfaces
P Bajaj, M Riera, F Paesani
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
Many-body molecular dynamics: Enabling computer simulations with chemical and spectroscopic accuracy from the gas to the condensed phase
F Paesani, P Bajaj, M Riera, O Hamto, S Brown
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018
2018
A Molecular Perspective on Ion Hydration
P Bajaj
University of California, San Diego, 2018
2018
Many-body potential energy surfaces with chemical and spectroscopic accuracy
F Paesani, P Bajaj, M Riera, S Straight
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
Toward a complete description of ion hydration from the gas to the condensed phase using many-body potentials
P Bajaj, F Paesani
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Nuclear Quantum Effects in Ion-Mediated Hydrogen-Bond Rearrangements
P Bajaj, M Riera, D Zhuang, F Paesani
Modeling Hydration, One Water Molecule at a Time
F Paesani, M Riera, C Egan, P Bajaj, D Zhuang, B Bizzarro
Report on the Workshop “Developing High-Dimensional Potential Energy …, 0
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