Hassanali AA - Search Results

1

Ab initio molecular dynamics study of the mechanism of proton recombination with a weak base.

Cuny J, Hassanali AA. Cuny J, et al. Among authors: hassanali aa. J Phys Chem B. 2014 Dec 4;118(48):13903-12. doi: 10.1021/jp507246e. Epub 2014 Nov 21. J Phys Chem B. 2014. PMID: 25415885

2

The fuzzy quantum proton in the hydrogen chloride hydrates.

Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M. Hassanali AA, et al. J Am Chem Soc. 2012 May 23;134(20):8557-69. doi: 10.1021/ja3014727. Epub 2012 May 14. J Am Chem Soc. 2012. PMID: 22500856

3

Proton transfer through the water gossamer.

Hassanali A, Giberti F, Cuny J, Kühne TD, Parrinello M. Hassanali A, et al. Proc Natl Acad Sci U S A. 2013 Aug 20;110(34):13723-8. doi: 10.1073/pnas.1306642110. Epub 2013 Jul 18. Proc Natl Acad Sci U S A. 2013. PMID: 23868853 Free PMC article.

4

Aqueous solutions: state of the art in ab initio molecular dynamics.

Hassanali AA, Cuny J, Verdolino V, Parrinello M. Hassanali AA, et al. Philos Trans A Math Phys Eng Sci. 2014 Feb 10;372(2011):20120482. doi: 10.1098/rsta.2012.0482. Print 2014 Mar 13. Philos Trans A Math Phys Eng Sci. 2014. PMID: 24516179

5

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.

Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD. Kessler J, et al. Among authors: hassanali aa. J Phys Chem B. 2015 Aug 6;119(31):10079-86. doi: 10.1021/acs.jpcb.5b04185. Epub 2015 Jul 23. J Phys Chem B. 2015. PMID: 26174102

6

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation.

Cuny J, Xie Y, Pickard CJ, Hassanali AA. Cuny J, et al. Among authors: hassanali aa. J Chem Theory Comput. 2016 Feb 9;12(2):765-73. doi: 10.1021/acs.jctc.5b01006. Epub 2016 Jan 19. J Chem Theory Comput. 2016. PMID: 26730889 Free article.

7

A Data Science Approach to Understanding Water Networks Around Biomolecules: The Case of Tri-Alanine in Liquid Water.

Jong K, Hassanali AA. Jong K, et al. Among authors: hassanali aa. J Phys Chem B. 2018 Aug 16;122(32):7895-7906. doi: 10.1021/acs.jpcb.8b03644. Epub 2018 Aug 8. J Phys Chem B. 2018. PMID: 30019898

8

Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges.

Cuny J, Cerda Calatayud J, Ansari N, Hassanali AA, Rapacioli M, Simon A. Cuny J, et al. Among authors: hassanali aa. J Phys Chem B. 2020 Aug 27;124(34):7421-7432. doi: 10.1021/acs.jpcb.0c04167. Epub 2020 Aug 18. J Phys Chem B. 2020. PMID: 32696649

9

Model for the water-amorphous silica interface: the undissociated surface.

Hassanali AA, Singer SJ. Hassanali AA, et al. J Phys Chem B. 2007 Sep 27;111(38):11181-93. doi: 10.1021/jp062971s. Epub 2007 Sep 6. J Phys Chem B. 2007. PMID: 17803296

10

An AIMD study of CPD repair mechanism in water: role of solvent in ring splitting.

Hassanali AA, Zhong D, Singer SJ. Hassanali AA, et al. J Phys Chem B. 2011 Apr 14;115(14):3860-71. doi: 10.1021/jp107723w. Epub 2011 Mar 18. J Phys Chem B. 2011. PMID: 21417372 Free PMC article.

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