Ali A Hassanali

发表

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

Jérôme Cuny, J. Cuny, A. Hassanali, 2014, The journal of physical chemistry. B.

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

Thomas Spura, Jan Kessler, Pouya Partovi-Azar, 2015, The journal of physical chemistry. B.

The fuzzy quantum proton in the hydrogen chloride hydrates.

Michele Parrinello, Michele Ceriotti, Chris J Pickard, 2012, Journal of the American Chemical Society.

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

Dongping Zhong, S. J. Singer, A. Hassanali, 2011, The journal of physical chemistry. B.

An AIMD study of the CPD repair mechanism in water: reaction free energy surface and mechanistic implications.

Dongping Zhong, S. J. Singer, A. Hassanali, 2011, The journal of physical chemistry. B.

The excess proton at the air-water interface: The role of instantaneous liquid interfaces.

Federico Giberti, A. Hassanali, F. Giberti, 2017, The Journal of chemical physics.

Hydration dynamics and time scales of coupled water-protein fluctuations.

Dongping Zhong, S. J. Singer, Tanping Li, 2007, Journal of the American Chemical Society.

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

Chris J Pickard, Yu Xie, Jérôme Cuny, 2016, Journal of chemical theory and computation.

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

A. Hassanali, Ali A Hassanali, KwangHyok Jong, 2018, The journal of physical chemistry. B.

Model Folded Hydrophobic Polymers Reside in Highly Branched Voids.

A. Laio, A. Hassanali, Ali A Hassanali, 2021, The journal of physical chemistry letters.

Solvation thermodynamics from cavity shapes of amino acids

A. Laio, A. Hassanali, Ali A Hassanali, 2023, PNAS nexus.

Charge Gradients around Dendritic Voids Cause Nanoscale Inhomogeneities in Liquid Water.

D. Wilkins, A. Hassanali, Yixing Chen, 2022, The journal of physical chemistry letters.

Insights into the Emerging Networks of Voids in Simulated Supercooled Water.

G. Sosso, Berk Onat, A. Hassanali, 2020, The journal of physical chemistry. B.

Spontaneously Forming Dendritic Voids in Liquid Water Can Host Small Polymers.

A. Laio, A. Hassanali, Ali A Hassanali, 2019, The journal of physical chemistry letters.

High and low density patches in simulated liquid water.

G. Sosso, S. Caravati, A. Hassanali, 2018, The Journal of chemical physics.

On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water.

Grant M. Rotskoff, Suriyanarayanan Vaikuntanathan, G. Sosso, 2017, The journal of physical chemistry. A.

Water Determines the Structure and Dynamics of Proteins.

Richard H. Henchman, P. Pohl, D. van der Spoel, 2016, Chemical reviews.

Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions.

Clyde A. Daly, D. Ben‐Amotz, Shannon R. Pattenaude, 2017, The journal of physical chemistry letters.

Learning the Hydrophobic, Hydrophilic, and Aromatic Character of Amino Acids from Thermal Relaxation and Interfacial Thermal Conductance.

A. Hassanali, A. Rajabpour, Ali A Hassanali, 2021, The journal of physical chemistry. B.

Proton transfer through the water gossamer

Ali Hassanali, Michele Parrinello, Thomas D. Kühne, 2013, Proceedings of the National Academy of Sciences.

DNA Binding to the Silica Surface.

S. J. Singer, A. Hassanali, Y. Shin, 2015, The journal of physical chemistry. B.

Network approach towards understanding the crazing in glassy amorphous polymers

Areejit Samal, R. P. Vivek-Ananth, R. P. Sreejith, 2017, 1710.01996.

Hydrogen Bonds and Life in the Universe

Giovanni Vladilo, Ali Hassanali, A. Hassanali, 2018, Life.

Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine.

Ali Hassanali, Ralph Gebauer, P. Ghosh, 2016, The Journal of chemical physics.

On the recombination of hydronium and hydroxide ions in water

Ali Hassanali, Michele Parrinello, Meher K Prakash, 2011, Proceedings of the National Academy of Sciences.

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

M. Parrinello, J. Cuny, A. Hassanali, 2014, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces

A. Hassanali, Ali A Hassanali, E. Poli, 2019, Nature Communications.

Toward understanding optical properties of amyloids: a reaction path and nonadiabatic dynamics study.

A. Hassanali, L. Grisanti, Ali A Hassanali, 2020, Journal of the American Chemical Society.

Intracellular Aβ42 Aggregation Leads to Cellular Thermogenesis

Edward N. Ward, C. Kaminski, A. Hassanali, 2022, bioRxiv.

Structure and dynamics of nanoconfined water and aqueous solutions

D. Scherlis, G. Appignanesi, I. Szleifer, 2021, The European Physical Journal E.

Zirconium Coordination Chemistry and Its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics

A. Hassanali, Ali A Hassanali, Giulia Sormani, 2023, ACS Omega.

Hydrogen Bond Networks and Hydrophobic Effects in the Amyloid β30–35 Chain in Water: A Molecular Dynamics Study

Ali A Hassanali, K. Jong, Luca Grisanti, 2016, bioRxiv.

Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures.

Clemens F Kaminski, Ali Hassanali, Ralph Gebauer, 2016, Journal of the American Chemical Society.

Low energy optical excitations as an indicator of structural changes initiated at the termini of amyloid proteins.

Y. T. Azar, A. Hassanali, D. Credgington, 2018, Physical chemistry chemical physics : PCCP.

LOW ENERGY OPTICAL EXCITATIONS

Y. T. Azar, D. Credgington, G. K. Schierle, 2018 .

Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terephthalic Acid.

P. Ghosh, A. Hassanali, Ali A Hassanali, 2023, The journal of physical chemistry. B.

Phospholipids dock SARS-CoV-2 spike protein via hydrophobic interactions: a minimal in-silico study of lecithin nasal spray therapy

A. Hassanali, O. Güell, R. Belousov, 2021, The European Physical Journal E.

Hierarchical lattice models of hydrogen-bond networks in water.

A. Hassanali, Ali A Hassanali, Rahul Dandekar, 2017, Physical review. E.

Protons and Hydroxide Ions in Aqueous Systems.

Richard H. Henchman, P. Pohl, A. Hassanali, 2016, Chemical reviews.

Structural and dynamical fingerprints of the anomalous dielectric properties of water under confinement

A. Hassanali, A. Esfandiar, M. Ejtehadi, 2020, Physical Review Materials.

Biomolecules at the amorphous silica/water interface: Binding and fluorescence anisotropy of peptides.

S. J. Singer, A. Hassanali, Y. Shin, 2017, Colloids and surfaces. B, Biointerfaces.

Short hydrogen bonds enhance nonaromatic protein-related fluorescence

Elyse M. Kleist, R. Gebauer, J. Zeitler, 2020, Proceedings of the National Academy of Sciences.

Intrinsic fluorescence in non-aromatic peptide structures is induced by collective vibrations, charge reorganisation and short hydrogen bonds, as shown in a new glutamine-related structure

Elyse M. Kleist, R. Gebauer, J. Zeitler, 2020 .

Charge transfer across C–H⋅⋅⋅O hydrogen bonds stabilizes oil droplets in water

S. Roke, Ali A Hassanali, S. Pullanchery, 2021, Science.

Statistical physics of inhomogeneous transport: Unification of diffusion laws and inference from first-passage statistics.

A. Hassanali, R. Belousov, Ali A Hassanali, 2021, Physical review. E.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores.

Yu Kay Law, A. Hassanali, Ali A Hassanali, 2018, The Journal of chemical physics.

Non-Aromatic Fluorescence in Biological Matter: The Exception or the Rule?

A. Hassanali, G. K. Kaminski Schierle, M. C. González Lebrero, 2022, The journal of physical chemistry. B.

The water-amorphous silica interface: analysis of the Stern layer and surface conduction.

S. J. Singer, Christopher Knight, A. Hassanali, 2011, The Journal of chemical physics.

The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

I. Rivalta, A. Hassanali, G. K. Kaminski Schierle, 2023, Nature communications.

On-off transition and ultrafast decay of amino acid luminescence driven by modulation of supramolecular packing

I. Slutsky, E. Shirshin, B. Yakimov, 2021, bioRxiv.

A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils.

R. Gebauer, G. K. Kaminski Schierle, D. Pinotsi, 2017, Physical chemistry chemical physics : PCCP.

Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid Water.

A. Laio, A. Hassanali, Ali A Hassanali, 2022, Journal of chemical theory and computation.

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

S. J. Singer, A. Hassanali, D. Zhong, 2011, The journal of physical chemistry. B.

Water at molecular interfaces : structure and dynamics near biomolecules and amorphous silica.

Ali A. Hassanali, A. Hassanali, Ali A Hassanali, 2010 .

High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning.

Alex Rodriguez, A. Hassanali, Ali A Hassanali, 2021, Journal of chemical theory and computation.

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

J. Cuny, A. Hassanali, A. Simon, 2020, The journal of physical chemistry. B.

Anomalous water diffusion in salt solutions

M. Parrinello, A. Hassanali, Yun Ding, 2014, Proceedings of the National Academy of Sciences.

Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables

Charly Empereur-mot, Riccardo Capelli, Ali A Hassanali, 2023, Journal of chemical and engineering data.

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water.

Michele Ceriotti, Piero Gasparotto, Ali A. Hassanali, 2016, Journal of chemical theory and computation.

Free energy decompositions illuminate synergistic effects in interfacial binding thermodynamics of mixed surfactant systems.

A. Hassanali, Ali A Hassanali, Colin K. Egan, 2023, The Journal of chemical physics.

Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method.

A. Hassanali, Michael A Sentef, Uriel N. Morzan, 2024, Journal of chemical theory and computation.

First-passage fingerprints of water diffusion near glutamine surfaces.

A. Hassanali, R. Belousov, Ali A Hassanali, 2020, Soft matter.

Structural and dynamical heterogeneities at glutamine-water interfaces.

R. Gebauer, A. Hassanali, L. Grisanti, 2019, Physical chemistry chemical physics : PCCP.

Proton transfer through the water gossamer

M. Parrinello, T. Kühne, J. Cuny, 2013, Proceedings of the National Academy of Sciences.

Unveiling the Janus-Like Properties of OH(-).

Y. Crespo, Ali A Hassanali, 2015, The journal of physical chemistry letters.

Emergence of Electric Fields at the Water-C12E6 Surfactant Interface.

L. Bergamasco, S. Dante, H. Bakker, 2021, Journal of the American Chemical Society.

Examining the origins of observed terahertz modes from an optically pumped atomistic model protein in aqueous solution

A. Hassanali, P. Kurian, Uriel N. Morzan, 2022, PNAS nexus.

Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations

A. Hassanali, L. Grisanti, Ali A Hassanali, 2018, Journal of Molecular Liquids.

Beyond Local Structures in Critical Supercooled Water through Unsupervised Learning.

Ali A Hassanali, Adu Offei-Danso, E. D. Donkor, 2024, The journal of physical chemistry letters.