2016 Journal Articles
Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water
Piero Gasparotto, Ali A. Hassanali, and Michele Ceriotti
Journal of Chemical Theory and Computation Article ASAP
Characterizing the local solvation environment of OH− in water clusters with AIMD
Yanier Crespo and Ali Hassanali
The Journal of Chemical Physics, 144, 074304 (2016)
Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures
Dorothea Pinotsi, Luca Grisanti, Pierre Mahou, Ralph Gebauer, Clemens F. Kaminski, Ali Hassanali, and Gabriele S. Kaminski Schierle
Journal of the American Chemical Society 138 (9), 3046-3057 (2016)
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
Jérôme Cuny, Yu Xie, Chris J. Pickard, and Ali A. Hassanali
Journal of Chemical Theory and Computation 12 (2), 765-773 (2016)
2015 Journal Articles
The Role of Quantum Vibrations on the Structural, Electronic and Optical Properties of 9-Methylguanine
Yu Kay Law and Ali A. Hassanali
J. Phys. Chem. A, 119 (44), pp 10816–10827 (2015)
DNA Binding to the Silica Surface
Bobo Shi, Yun Kyung Shin, Ali A. Hassanali, and Sherwin J. Singer
J. Phys. Chem. B, 119 (34), pp 11030–11040 (2015)
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
Jan Kessler, Hossam Elgabarty, Thomas Spura, Kristof Karhan, Pouya Partovi-Azar, Ali A. Hassanali, and Thomas D. Kühne
J. Phys. Chem. B, 119 (31), pp 10079–10086 (2015)
Unveiling the Janus-like Properties of OH-
Yanier Crespo and Ali A. Hassanali
J. Phys. Chem. Lett., 6 (2), pp 272–278 (2015)
2014 Journal Articles
Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base
Jerome Cuni and Ali A. Hassanali
J. Phys. Chem. B 118(48), 13903-13912 (2014)
The role of quantum effects on structural and electronic fluctuations in neat and charged water
Federico Giberti, Ali A. Hassanali, Michele Ceriotti and Michele Parrinello
J. Phys. Chem. B 118(46), 13226-13235 (2014)
The role of the umbrella inversion mode in proton diffusion
Ali A. Hassanali, Federico Giberti, Gabriele Sosso and Michele Parrinello
Chem. Phys. Letters. (599), 133-138 (2014)
Anomalous water diffusion in salt solutions
Yun Ding, Ali A. Hassanali and Michele Parrinello
PNAS 111(9) 3310-3315 (2014)
Aqueous solutions: state of the art in ab initio molecular dynamics
Ali A. Hassanali, Jerome Cuny, Vincenzo Verdolino and Michele Parrinello.
Review in Phil. Trans. R. Soc. A, 372, 20120482 (2014)
2013 Journal Articles
Proton Transfer through the Water Gossamer
Ali A. Hassanali, Federico Giberti, Jerome Cuny, Thomas Kuhne and Michele Parrinello.
PNAS 110(34) 13723-13728 (2013)
2012 Journal Articles
Ultrafast dynamics of nonequilibrium electron transfer in photoinduced redox cycle: Solvent mediation and conformational flexibility
Yating Kao, Xumin Guo, Yi Yang, Zheyun Liu, Ali A. Hassanali, Qin Hua Song, Lijuan Wang and Dongping Zhong
J. Phys. Chem. B, 116, 9130-40(2012) .
The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates
Ali A. Hassanali, Jerome Cuny, Michele Ceriotti and Michele Parrinello.
J. Amer. Chem. Soc. 134(20):8557 (2012).
2011 Journal Articles
On the Recombination of Hydronium and Hydroxide ions in water
Ali A. Hassanali, Meher Prakash, Hagai Eshet and Michele Parrinello.
PNAS 108(51):20410 (2011).
An AIMD study of the CPD Dimer Repair Mechanism in Water: Role of Solvent in Ring Splitting
Ali A. Hassanali, Dongping Zhong and Sherwin J. Singer.
J. Phys. Chem. B 115(14):3860 (2011).
An AIMD study of the CPD Dimer Repair Mechanism in Water: Reaction Free energy Surface and Mechanistic implications
Ali A. Hassanali, Dongping Zhong and Sherwin J. Singer.
J. Phys. Chem. B 115(14):3848 (2011).
2010 Journal Articles
The Dissociated Amorphous Silica Surface: Model development and evaluation
Ali A. Hassanali, Hui Zhang, Yun Kyung Shin, Chris Knight and Sherwin J. Singer.
J. Comput. Theoretical. Chem. 6(11):3456 (2010).
The Water-Amorphous Silica Interface: Analysis of the Stern layer and Surface conduction
Hui Zhang, Ali A. Hassanali, Yun Kyung Shin, Chris Knight and Sherwin J. Singer.
J. Chem. Phys. 134(2):024705 (2010).
2008 Journal Articles
Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of its Hydration Layer
Tanping Li, Ali A. Hassanali and Sherwin J. Singer.
J. Phys. Chem. B 112(50):16121 (2008).
2007 Journal Articles
Model for the Water-Amorphous Silica Interface: The Undissociated Surface
Ali A. Hassanali and Sherwin J. Singer.
J. Phys. Chem. B 111(38):11181 (2007).
Hydration Dynamics and Time Scales of Coupled Water-Protein Fluctuations
Tanping Li, Ali A. Hassanali, Ya-Ting Kao, Dongping Zhong and Sherwin J. Singer.
J. Amer. Chem. Soc. 129(11):3376 (2007).
Static and Dynamic Properties of theWater/Amorphous Silica Interface: A model for the Undissociated Surface
Ali A. Hassanali and Sherwin J. Singer.
J. Computer-Aided Materials Design. 14(1):53 (2007).
2006 Journal Articles
A Molecular Dynamics Study of Lys-Trp-Lys: Structure and Dynamics in Solution Following Photoexcitation
Ali A. Hassanali, Tanping Li, Dongping Zhong and Sherwin J. Singer.
J. Phys. Chem. B 110(21):10497 (2006)
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