| Year |
Citation |
Score |
| 2023 |
Perrone M, Capelli R, Empereur-Mot C, Hassanali A, Pavan GM. Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables. Journal of Chemical and Engineering Data. 68: 3228-3241. PMID 38115916 DOI: 10.1021/acs.jced.3c00538 |
0.301 |
|
| 2023 |
Di Pino S, Donkor ED, Sánchez VM, Rodriguez A, Cassone G, Scherlis D, Hassanali A. ZundEig: The Structure of the Proton in Liquid Water from Unsupervised Learning. The Journal of Physical Chemistry. B. 127: 9822-9832. PMID 37930954 DOI: 10.1021/acs.jpcb.3c06078 |
0.31 |
|
| 2023 |
Azizi K, Laio A, Hassanali A. Solvation thermodynamics from cavity shapes of amino acids. Pnas Nexus. 2: pgad239. PMID 37545648 DOI: 10.1093/pnasnexus/pgad239 |
0.552 |
|
| 2023 |
Di Pino S, Perez Sirkin Y, Morzan UN, Sanchez VM, Hassanali A, Scherlis DA. Water Self-Dissociation is Insensitive to Nanoscale Environments. Angewandte Chemie (International Ed. in English). e202306526. PMID 37379226 DOI: 10.1002/anie.202306526 |
0.35 |
|
| 2023 |
Donkor ED, Laio A, Hassanali A. Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid Water. Journal of Chemical Theory and Computation. PMID 36920997 DOI: 10.1021/acs.jctc.2c01205 |
0.577 |
|
| 2023 |
Offei-Danso A, Morzan UN, Rodriguez A, Hassanali A, Jelic A. The collective burst mechanism of angular jumps in liquid water. Nature Communications. 14: 1345. PMID 36906703 DOI: 10.1038/s41467-023-37069-9 |
0.308 |
|
| 2022 |
Sengupta S, Gera R, Egan C, Morzan UN, Versluis J, Hassanali A, Bakker HJ. Observation of Strong Synergy in the Interfacial Water Response of Binary Ionic and Nonionic Surfactant Mixtures. The Journal of Physical Chemistry Letters. 11391-11397. PMID 36455883 DOI: 10.1021/acs.jpclett.2c02750 |
0.331 |
|
| 2022 |
Schönfeldová T, Dupertuis N, Chen Y, Ansari N, Poli E, Wilkins DM, Hassanali A, Roke S. Charge Gradients around Dendritic Voids Cause Nanoscale Inhomogeneities in Liquid Water. The Journal of Physical Chemistry Letters. 7462-7468. PMID 35930807 DOI: 10.1021/acs.jpclett.2c01872 |
0.34 |
|
| 2022 |
Offei-Danso A, Hassanali A, Rodriguez A. High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning. Journal of Chemical Theory and Computation. 18: 3136-3150. PMID 35472272 DOI: 10.1021/acs.jctc.1c01292 |
0.357 |
|
| 2022 |
Pruteanu CG, Robinson VN, Hassanali A, Scandolo S, Loveday JS, Ackland GJ. How to determine solubility in binary mixtures from neutron scattering data: The case of methane and water. The Journal of Chemical Physics. 156: 054502. PMID 35135259 DOI: 10.1063/5.0077912 |
0.305 |
|
| 2021 |
Azizi K, Laio A, Hassanali A. Model Folded Hydrophobic Polymers Reside in Highly Branched Voids. The Journal of Physical Chemistry Letters. 13: 183-189. PMID 34965118 DOI: 10.1021/acs.jpclett.1c03333 |
0.553 |
|
| 2021 |
Corti HR, Appignanesi GA, Barbosa MC, Bordin JR, Calero C, Camisasca G, Elola MD, Franzese G, Gallo P, Hassanali A, Huang K, Laria D, Menéndez CA, de Oca JMM, Longinotti MP, et al. Structure and dynamics of nanoconfined water and aqueous solutions. The European Physical Journal. E, Soft Matter. 44: 136. PMID 34779954 DOI: 10.1140/epje/s10189-021-00136-4 |
0.363 |
|
| 2021 |
Gera R, Bakker HJ, Franklin-Mergarejo R, Morzan UN, Falciani G, Bergamasco L, Versluis J, Sen I, Dante S, Chiavazzo E, Hassanali AA. Emergence of Electric Fields at the Water-C12E6 Surfactant Interface. Journal of the American Chemical Society. PMID 34498857 DOI: 10.1021/jacs.1c05112 |
0.337 |
|
| 2020 |
Cuny J, Cerda Calatayud J, Ansari N, Hassanali AA, Rapacioli M, Simon A. Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges. The Journal of Physical Chemistry. B. PMID 32696649 DOI: 10.1021/acs.jpcb.0c04167 |
0.31 |
|
| 2020 |
Belousov R, Qaisrani MN, Hassanali A, Roldán É. First-passage fingerprints of water diffusion near glutamine surfaces. Soft Matter. PMID 32510065 DOI: 10.1039/D0Sm00541J |
0.486 |
|
| 2020 |
Pruteanu CG, Naden Robinson V, Ansari N, Hassanali A, Scandolo S, Loveday JS. Squeezing Oil into Water under Pressure: Inverting the Hydrophobic Effect. The Journal of Physical Chemistry Letters. 4826-4833. PMID 32496780 DOI: 10.1021/Acs.Jpclett.0C01410 |
0.43 |
|
| 2020 |
Poli E, Jong KH, Hassanali A. Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces. Nature Communications. 11: 901. PMID 32060273 DOI: 10.1038/S41467-020-14659-5 |
0.401 |
|
| 2020 |
Ansari N, Onat B, Sosso GC, Hassanali AA. Insights into the Emerging Networks of Voids in Simulated Supercooled Water. The Journal of Physical Chemistry. B. PMID 32032486 DOI: 10.1021/acs.jpcb.9b10144 |
0.322 |
|
| 2019 |
Shadrack DM, Swai HS, Hassanali A. A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitors. Journal of Molecular Graphics & Modelling. 96: 107510. PMID 31877402 DOI: 10.1016/J.Jmgm.2019.107510 |
0.304 |
|
| 2019 |
Jong KH, Azar YT, Grisanti L, Stephens AD, Jones STE, Credgington D, Kaminski Schierle GS, Hassanali A. Low energy optical excitations as an indicator of structural changes initiated at the termini of amyloid proteins. Physical Chemistry Chemical Physics : Pccp. PMID 31661536 DOI: 10.1039/C9Cp04648H |
0.32 |
|
| 2019 |
Ansari N, Laio A, Hassanali AA. Spontaneously Forming Dendritic Voids in Liquid Water Can Host Small Polymers. The Journal of Physical Chemistry Letters. PMID 31469575 DOI: 10.1021/Acs.Jpclett.9B02052 |
0.597 |
|
| 2019 |
Qaisrani MN, Grisanti L, Gebauer R, Hassanali A. Structural and dynamical heterogeneities at glutamine-water interfaces. Physical Chemistry Chemical Physics : Pccp. 21: 16083-16094. PMID 31298261 DOI: 10.1039/C9Cp02259G |
0.481 |
|
| 2019 |
Rajabpour A, Seif R, Arabha S, Heyhat MM, Merabia S, Hassanali A. Thermal transport at a nanoparticle-water interface: A molecular dynamics and continuum modeling study. The Journal of Chemical Physics. 150: 114701. PMID 30901998 DOI: 10.1063/1.5084234 |
0.377 |
|
| 2018 |
Ansari N, Dandekar R, Caravati S, Sosso GC, Hassanali A. High and low density patches in simulated liquid water. The Journal of Chemical Physics. 149: 204507. PMID 30501251 DOI: 10.1063/1.5053559 |
0.448 |
|
| 2018 |
Perez Sirkin YA, Hassanali AA, Scherlis DA. One Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes. The Journal of Physical Chemistry Letters. PMID 30113846 DOI: 10.1021/Acs.Jpclett.8B02183 |
0.389 |
|
| 2018 |
Jong K, Hassanali AA. A Data Science Approach to Understanding Water Networks Around Biomolecules: The Case of Tri-Alanine in Liquid Water. The Journal of Physical Chemistry. B. PMID 30019898 DOI: 10.1021/acs.jpcb.8b03644 |
0.319 |
|
| 2018 |
Dandekar R, Hassanali AA. Hierarchical lattice models of hydrogen-bond networks in water. Physical Review. E. 97: 062113. PMID 30011567 DOI: 10.1103/PhysRevE.97.062113 |
0.31 |
|
| 2018 |
Ulman K, Busch S, Hassanali AA. Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water. The Journal of Chemical Physics. 148: 222826. PMID 29907069 DOI: 10.1063/1.5008665 |
0.323 |
|
| 2018 |
Vladilo G, Hassanali A. Hydrogen Bonds and Life in the Universe. Life (Basel, Switzerland). 8. PMID 29301382 DOI: 10.3390/Life8010001 |
0.316 |
|
| 2018 |
Jong K, Ansari N, Grisanti L, Hassanali A. Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations Journal of Molecular Liquids. 263: 501-509. DOI: 10.1016/J.Molliq.2018.05.011 |
0.388 |
|
| 2017 |
Giberti F, Hassanali AA. The excess proton at the air-water interface: The role of instantaneous liquid interfaces. The Journal of Chemical Physics. 146: 244703. PMID 28668040 DOI: 10.1063/1.4986082 |
0.38 |
|
| 2017 |
Jong K, Grisanti L, Hassanali AA. Hydrogen Bond Networks and Hydrophobic Effects in the Amyloid β30-35 Chain in Water: A Molecular Dynamics Study. Journal of Chemical Information and Modeling. PMID 28603985 DOI: 10.1021/acs.jcim.7b00085 |
0.328 |
|
| 2017 |
Shi B, Shin YK, Hassanali AA, Singer SJ. Biomolecules at the amorphous silica/water interface: Binding and fluorescence anisotropy of peptides. Colloids and Surfaces. B, Biointerfaces. 157: 83-92. PMID 28578272 DOI: 10.1016/J.Colsurfb.2017.05.048 |
0.518 |
|
| 2016 |
Sosso GC, Caravati S, Rotskoff G, Vaikuntanathan S, Hassanali AA. On the Role of Non-Spherical Cavities in Short Length-Scale Density Fluctuations in Water. The Journal of Physical Chemistry. A. PMID 27935707 DOI: 10.1021/Acs.Jpca.6B11168 |
0.336 |
|
| 2016 |
Sappati S, Hassanali A, Gebauer R, Ghosh P. Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine. The Journal of Chemical Physics. 145: 205102. PMID 27908111 DOI: 10.1063/1.4968046 |
0.382 |
|
| 2016 |
Agmon N, Bakker HJ, Campen RK, Henchman RH, Pohl P, Roke S, Thämer M, Hassanali A. Protons and Hydroxide Ions in Aqueous Systems. Chemical Reviews. PMID 27314430 DOI: 10.1021/Acs.Chemrev.5B00736 |
0.389 |
|
| 2016 |
Bellissent-Funel MC, Hassanali A, Havenith M, Henchman R, Pohl P, Sterpone F, van der Spoel D, Xu Y, Garcia AE. Water Determines the Structure and Dynamics of Proteins. Chemical Reviews. PMID 27186992 DOI: 10.1021/Acs.Chemrev.5B00664 |
0.444 |
|
| 2016 |
Crespo Y, Hassanali A. Characterizing the local solvation environment of OH(-) in water clusters with AIMD. The Journal of Chemical Physics. 144: 074304. PMID 26896983 DOI: 10.1063/1.4941107 |
0.362 |
|
| 2016 |
Gasparotto P, Hassanali AA, Ceriotti M. Probing defects and correlations in the hydrogen-bond network of ab initio water. Journal of Chemical Theory and Computation. PMID 26881726 DOI: 10.1021/Acs.Jctc.5B01138 |
0.532 |
|
| 2016 |
Pinotsi D, Grisanti L, Mahou P, Gebauer R, Kaminski CF, Hassanali A, Kaminski Schierle GS. Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures. Journal of the American Chemical Society. PMID 26824778 DOI: 10.1021/Jacs.5B11012 |
0.346 |
|
| 2015 |
Crespo Y, Hassanali A. Unveiling the Janus-Like Properties of OH(-). The Journal of Physical Chemistry Letters. 6: 272-8. PMID 26263462 DOI: 10.1021/Jz502286B |
0.34 |
|
| 2015 |
Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 119: 10079-86. PMID 26174102 DOI: 10.1021/Acs.Jpcb.5B04185 |
0.601 |
|
| 2015 |
Shi B, Shin YK, Hassanali AA, Singer SJ. DNA Binding to the Silica Surface. The Journal of Physical Chemistry. B. PMID 25966319 DOI: 10.1021/Acs.Jpcb.5B01983 |
0.508 |
|
| 2014 |
Cuny J, Hassanali AA. Ab initio molecular dynamics study of the mechanism of proton recombination with a weak base. The Journal of Physical Chemistry. B. 118: 13903-12. PMID 25415885 DOI: 10.1021/jp507246e |
0.332 |
|
| 2014 |
Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water. The Journal of Physical Chemistry. B. 118: 13226-35. PMID 25286281 DOI: 10.1021/Jp507752E |
0.633 |
|
| 2014 |
Ding Y, Hassanali AA, Parrinello M. Anomalous water diffusion in salt solutions. Proceedings of the National Academy of Sciences of the United States of America. 111: 3310-5. PMID 24522111 DOI: 10.1073/Pnas.1400675111 |
0.546 |
|
| 2014 |
Hassanali AA, Cuny J, Verdolino V, Parrinello M. Aqueous solutions: state of the art in ab initio molecular dynamics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20120482. PMID 24516179 DOI: 10.1098/Rsta.2012.0482 |
0.493 |
|
| 2014 |
Hassanali AA, Cuny J, Verdolino V, Parrinello M. Aqueous solutions: State of the art in ab initio molecular dynamics Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 372. DOI: 10.1098/rsta.2012.0482 |
0.416 |
|
| 2014 |
Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water Journal of Physical Chemistry B. 118: 13226-13235. DOI: 10.1021/jp507752e |
0.604 |
|
| 2014 |
Hassanali AA, Giberti F, Sosso GC, Parrinello M. The role of the umbrella inversion mode in proton diffusion Chemical Physics Letters. 599: 133-138. DOI: 10.1016/J.Cplett.2014.03.034 |
0.482 |
|
| 2013 |
Hassanali A, Giberti F, Cuny J, Kühne TD, Parrinello M. Proton transfer through the water gossamer Proceedings of the National Academy of Sciences of the United States of America. 110: 13723-13728. PMID 23868853 DOI: 10.1073/Pnas.1306642110 |
0.648 |
|
| 2012 |
Kao YT, Guo X, Yang Y, Liu Z, Hassanali A, Song QH, Wang L, Zhong D. Ultrafast dynamics of nonequilibrium electron transfer in photoinduced redox cycle: solvent mediation and conformation flexibility. The Journal of Physical Chemistry. B. 116: 9130-40. PMID 22735101 DOI: 10.1021/Jp304518F |
0.333 |
|
| 2012 |
Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M. The fuzzy quantum proton in the hydrogen chloride hydrates Journal of the American Chemical Society. 134: 8557-8569. PMID 22500856 DOI: 10.1021/Ja3014727 |
0.606 |
|
| 2012 |
Shi B, Zhang H, Hassanali A, Shin YK, Knight C, Singer SJ. Static and dynamic properties of the electrical double layer near amorphous silica: Relevance for device design Technical Proceedings of the 2012 Nsti Nanotechnology Conference and Expo, Nsti-Nanotech 2012. 665-668. |
0.471 |
|
| 2012 |
Shi B, Shin YK, Hassanali A, Singer SJ. Atomistic simulations of biomolecules at the water-amorphous silica interface: Application to peptides and DNA oligomers Technical Proceedings of the 2012 Nsti Nanotechnology Conference and Expo, Nsti-Nanotech 2012. 341-344. |
0.514 |
|
| 2011 |
Hassanali A, Prakash MK, Eshet H, Parrinello M. On the recombination of hydronium and hydroxide ions in water Proceedings of the National Academy of Sciences of the United States of America. 108: 20410-20415. PMID 22143756 DOI: 10.1073/Pnas.1112486108 |
0.568 |
|
| 2011 |
Hassanali AA, Zhong D, Singer SJ. An AIMD study of the CPD repair mechanism in water: reaction free energy surface and mechanistic implications. The Journal of Physical Chemistry. B. 115: 3848-59. PMID 21417374 DOI: 10.1021/Jp107722Z |
0.551 |
|
| 2011 |
Hassanali AA, Zhong D, Singer SJ. An AIMD study of CPD repair mechanism in water: role of solvent in ring splitting. The Journal of Physical Chemistry. B. 115: 3860-71. PMID 21417372 DOI: 10.1021/Jp107723W |
0.508 |
|
| 2011 |
Zhang H, Hassanali AA, Shin YK, Knight C, Singer SJ. The water-amorphous silica interface: analysis of the Stern layer and surface conduction. The Journal of Chemical Physics. 134: 024705. PMID 21241144 DOI: 10.1063/1.3510536 |
0.544 |
|
| 2010 |
Hassanali AA, Zhang H, Knight C, Shin YK, Singer SJ. The Dissociated Amorphous Silica Surface: Model Development and Evaluation. Journal of Chemical Theory and Computation. 6: 3456-71. PMID 26617097 DOI: 10.1021/Ct100260Z |
0.563 |
|
| 2010 |
Hassanali AA, Zhang H, Knight C, Shin YK, Singer SJ. The dissociated amorphous silica surface: Model development and evaluation Journal of Chemical Theory and Computation. 6: 3456-3471. DOI: 10.1021/ct100260z |
0.471 |
|
| 2009 |
Hassanali A, Zhong D, Singer S. Molecular Mechanisms in the Repair of the Cyclobutane Dimer Biophysical Journal. 96: 342a. DOI: 10.1016/J.Bpj.2008.12.1717 |
0.592 |
|
| 2009 |
Hassanali A, Zhang H, Shin YK, Knight C, Singer SJ. A Realistic Model For The Water-amorphous Silica Interface: Insights Into The Electrical Double Layer And Bioengineering Applications Biophysical Journal. 96: 52a. DOI: 10.1016/J.Bpj.2008.12.164 |
0.609 |
|
| 2009 |
Li T, Hassanali AA, Zhong D, Singer SJ. Hydration Dynamics As Revealed By The Fluorescence Stokes Shift: The Origin Of Slow Hydration Dynamics And Breakdown Of Linear Response Biophysical Journal. 96: 302a. DOI: 10.1016/J.Bpj.2008.12.1503 |
0.54 |
|
| 2008 |
Li T, Hassanali AA, Singer SJ. Origin of slow relaxation following photoexcitation of W7 in myoglobin and the dynamics of its hydration layer. The Journal of Physical Chemistry. B. 112: 16121-34. PMID 19368022 DOI: 10.1021/Jp803042U |
0.571 |
|
| 2007 |
Hassanali AA, Singer SJ. Model for the water-amorphous silica interface: the undissociated surface. The Journal of Physical Chemistry. B. 111: 11181-93. PMID 17803296 DOI: 10.1021/Jp062971S |
0.596 |
|
| 2007 |
Li T, Hassanali AA, Kao YT, Zhong D, Singer SJ. Hydration dynamics and time scales of coupled water-protein fluctuations. Journal of the American Chemical Society. 129: 3376-82. PMID 17319669 DOI: 10.1021/Ja0685957 |
0.581 |
|
| 2007 |
Hassanali AA, Singer SJ. Static and dynamic properties of the water/amorphous silica interface: A model for the undissociated surface Journal of Computer-Aided Materials Design. 14: 53-63. DOI: 10.1007/S10820-006-9038-5 |
0.6 |
|
| 2006 |
Hassanali AA, Li T, Zhong D, Singer SJ. A molecular dynamics study of Lys-Trp-Lys: structure and dynamics in solution following photoexcitation. The Journal of Physical Chemistry. B. 110: 10497-508. PMID 16722759 DOI: 10.1021/Jp0601926 |
0.575 |
|
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