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10 results in Authors: Ali Hassanali

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

KwangHyok Jong, Yavar T. Azar, Luca Grisanti, Amberley D. Stephens, Saul T.E. Jones, Dan Credgington, Gabi Kaminski, Ali Hassanali

Version 1 posted 17 October 2018

560

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Citations

Theoretical and Computational Chemistry

Review

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

Unmesh Mondal, Ivan Girotto, Ali Hassanali, Prasenjit Ghosh

Version 1 posted 08 May 2023

132

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Theoretical and Computational Chemistry

Working Paper

Free Energy Decompositions Illuminate Synergistic Effects in Interfacial Binding Thermodynamics of Mixed Surfactant Systems

Colin Egan, Ali Hassanali

Version 1 posted 07 June 2023

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Theoretical and Computational Chemistry

Working Paper

The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

Gonzalo Díaz Mirón, Jonathan A. Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Nicola Seriani, Nađa Došlić, Ivan Rivalta, Marco Garavelli, Dario A. Estrin, Gabriele S. Kaminski Schierle, Mariano C. González Lebrero, Ali Hassanali, Uriel N. Morzan

Version 1 posted 18 January 2023

304

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Physical Chemistry

Working Paper

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Mattia Perrone, Riccardo Capelli, Charly Empereur-mot, Ali Hassanali, Giovanni M. Pavan

Version 1 posted 27 July 2023

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Physical Chemistry

Working Paper

pH drives electron density fluctuations that enhance electric field-induced liquid flow

Saranya Pullanchery, Sergey Kulik, Tereza Schönfeldová, Giuseppe Cassone, Ali Hassanali, Sylvie Roke

Version 1 posted 23 June 2023

225

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Physical Chemistry

Working Paper

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

Rahul Gera, Huib Bakker, Ricardo Franklin, Uriel N. Morzan, Gabriele Falciani, Luca Bergamasco, Indraneel Sen, Silvia Dante, Eliodoro Chiavazzo, Ali Hassanali

Version 1 posted 25 May 2021

750

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Physical Chemistry

Working Paper

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, Ali Hassanali

Version 2 posted 14 March 2022

334

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Physical Chemistry

Working Paper

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

Muhammad Nawaz Qaisrani, Jawad Ur Rehman, Roman Belousov, Elham Moharramzadeh Goliaei, Ivan Girotto, Ricardo Franklin, Oriol Güell, Ali Hassanali, Edgar Roldan

Version 3 posted 19 April 2021

1,264

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Theoretical and Computational Chemistry

Working Paper

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

Giulia Sormani, Aruna Korde, Alex Rodriguez, Melissa Denecke, Ali Hassanali

Version 1 posted 05 June 2023

162

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10 results in Ali Hassanali in Authors: Ali Hassanali

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

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

Free Energy Decompositions Illuminate Synergistic Effects in Interfacial Binding Thermodynamics of Mixed Surfactant Systems

The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

pH drives electron density fluctuations that enhance electric field-induced liquid flow

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

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

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

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

10 results in Authors: Ali Hassanali