검색결과 : 14건
| No. | Article |
|---|---|
| 1 |
Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges Cuny J, Calatayud JC, Ansari N, Hassanali AA, Rapacioli M, Simon A Journal of Physical Chemistry B, 124(34), 7421, 2020 |
| 2 |
A Data Science Approach to Understanding Water Networks Around Biomolecules: The Case of Tri-Alanine in Liquid Water Jong K, Hassanali AA Journal of Physical Chemistry B, 122(32), 7895, 2018 |
| 3 |
Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine Law YK, Hassanali AA Journal of Physical Chemistry A, 119(44), 10816, 2015 |
| 4 |
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, Kuhne TD Journal of Physical Chemistry B, 119(31), 10079, 2015 |
| 5 |
DNA Binding to the Silica Surface Shi B, Shin YK, Hassanali AA, Singer SJ Journal of Physical Chemistry B, 119(34), 11030, 2015 |
| 6 |
The role of the umbrella inversion mode in proton diffusion Hassanali AA, Giberti F, Sosso GC, Parrinello M Chemical Physics Letters, 599, 133, 2014 |
| 7 |
The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water Giberti F, Hassanali AA, Ceriotti M, Parrinello M Journal of Physical Chemistry B, 118(46), 13226, 2014 |
| 8 |
Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base Cuny J, Hassanali AA Journal of Physical Chemistry B, 118(48), 13903, 2014 |
| 9 |
The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M Journal of the American Chemical Society, 134(20), 8557, 2012 |
| 10 |
An AIMD Study of the CPD Repair Mechanism in Water: Reaction Free Energy Surface and Mechanistic Implications Hassanali AA, Zhong DP, Singer SJ Journal of Physical Chemistry B, 115(14), 3848, 2011 |