Publications

i-PI 3.0: a flexible, efficient framework for advanced atomistic simulations

i-PI 3.0: a flexible, efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam MY Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E Li, Eszter S Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, Michele Ceriotti
arXiv, 2405.15224, (2024)
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Quantum rates in dissipative systems with spatially varying friction

Quantum rates in dissipative systems with spatially varying friction
Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo, Mariana Rossi, Stuart C. Althorpe, Yair Litman
J. Chem. Phys., (accepted) , (2024)
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Learning Electronic Polarizations in Aqueous Systems

Learning Electronic Polarizations in Aqueous Systems
Arnab Jana, Sam Shepherd, Yair Litman, David M. Wilkins
J. Chem. Inf. Model., 64, 4426-4435 (2024)
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Surface stratification determines the interfacial water structure of simple electrolyte solutions

Surface stratification determines the interfacial water structure of simple electrolyte solutions
Yair Litman, Kuo-Yang Chiang, Takakazu Seki, Yuki Nagata, Mischa Bonn
Nature Chemistry, 16, 644-650 (2024)
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A Hybrid-DFT Study of Intrinsic Point Defects in MX2 (M=Mo, W; X=S, Se) Monolayers

A Hybrid-DFT Study of Intrinsic Point Defects in MX2 (M=Mo, W; X=S, Se) Monolayers
Alaa Akkoush, Yair Litman, Mariana Rossi
Phys. Status Solidi A, 221, 2300180 (2024)
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Fully First-Principles Surface Spectroscopy with Machine Learning

Fully First-Principles Surface Spectroscopy with Machine Learning
Yair Litman, Jinggang Lan, Yuki Nagata, David M. Wilkins
J. Phys. Chem. Lett, 14, 8175-8182 (2023)
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First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Yair Litman, Franco P. Bonafé, Alaa Akkoush, Heiko Appel, Mariana Rossi
J. Phys. Chem. Lett., 14, 6850-6859 (2023)
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Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra

Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra
Kazuki Inoue, Yair Litman, David M. Wilkins, Yuki Nagata, Masanari Okuno
J. Phys. Chem. Lett., 14, 3063-3068 (2023)
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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications
Yair Litman, Eszter S. Pós, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, Mariana Rossi
J. Chem. Phys., 156, 194107 (2022)
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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory
Yair Litman, Eszter S. Pós, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, Mariana Rossi
J. Chem. Phys. , 156, 194106 (2022)
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Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation

Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation
Borja Cirera, Yair Litman, Chenfang Lin, Alaa Akkoush, Adnan Hammud, Martin Wolf, Mariana Rossi, Takashi Kumagai
Nano Lett.., 22, 2170-2176 (2022)
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Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions

Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Yair Litman, Mariana Rossi
Phys. Rev. Lett., 125, 216001 (2020)
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Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces
Yair Litman
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Zero-point energy and tunnelling: general discussion
Stuart C. Althorpe, Antonios M. Alvertis, William Barford, Raz L. Benson, Irene Burghardt, Samuele Giannini, Scott Habershon, Sharon Hammes-Schiffer, Sam Hay, Srinivasan Iyengar, Aaron Kelly, Ksenia Komarova, Joseph Lawrence, Yair Litman, Craig Martens, Reinhard J. Maurer, Dave Plant, Mariana Rossi, Ken Sakaushi, Addison Schile, Simone Sturniolo, David P. Tew, George Trenins, Graham Worth
Faraday Discuss., 221, 478-500 (2020)
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Quantum coherence in complex environments: general discussion
Antonios M. Alvertis, William Barford, Susannah Bourne Worster, Irene Burghardt, Animesh Datta, Arend Dijkstra, Thomas Fay, Soumya Ghosh, Tobias Grünbaum, Scott Habershon, P. J. Hore, David Hutchinson, Srinivasan Iyengar, Alex R. Jones, Garth Jones, Ksenia Komarova, Joseph Lawrence, Jérémie Léonard, Yair Litman, Jonathan Mannouch, David Manolopoulos, Craig Martens, Manel Mondelo-Martell, David Picconi, Dave Plant, Ken Sakaushi, Maximilian A. C. Saller, Addison Schile, Gregory D. Scholes, Javier Segarra-Martí, Francesco Segatta, Alessandro Troisi, Graham Worth
Faraday Discuss., 221, 168-201 (2020)
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Emerging opportunities and future directions: general discussion
Stuart C. Althorpe, William Barford, Jochen Blumberger, Callum Bungey, Irene Burghardt, Animesh Datta, Soumya Ghosh, Samuele Giannini, Tobias Grünbaum, Scott Habershon, Sharon Hammes-Schiffer, Sam Hay, Srinivasan Iyengar, Garth Jones, Aaron Kelly, Ksenia Komarova, Joseph Lawrence, Yair Litman, Jonathan Mannouch, David Manolopoulos, Craig Martens, Reinhard J. Maurer, Marko Melander, Mariana Rossi, Ken Sakaushi, Maximilian Saller, Addison Schile, Simone Sturniolo, George Trenins, Graham Worth
Faraday Discuss., 221, 564-581 (2020)
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Spectroscopic signatures of quantum effects: general discussion
Antonios M. Alvertis, William Barford, Susannah Bourne Worster, Irene Burghardt, Alex Chin, Animesh Datta, Arend Dijkstra, Thomas Fay, Helen Fielding, Tobias Grünbaum, Scott Habershon, Sharon Hammes-Schiffer, Srinivasan Iyengar, Alex R. Jones, Ksenia Komarova, Jérémie Léonard, Yair Litman, David Picconi, Dave Plant, Addison Schile, Gregory D. Scholes, Javier Segarra-Martí, Francesco Segata, Alessandro Trossi, Graham Worth
Faraday. Discuss., 221, 322-349 (2020)
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Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics

Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics
Yair Litman, Jörg Behler, Mariana Rossi
Faraday Discuss., 221, 526-546 (2020)
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i-PI 2.0: A universal force engine for advanced molecular simulations

i-PI 2.0: A universal force engine for advanced molecular simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Richardson, Alexandre Tkatchenko, Gareth A. Tribello, Veronique Van Speybroeck, Michele Ceriotti
Comput. Phys. Commun., 236, 214-223 (2019)
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Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Yair Litman, Jeremy O. Richardson, Takashi Kumagai, Mariana Rossi
J. Am. Chem. Soc., 141, 2526-2534 (2019)
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Photophysics of Xanthene Dyes at High Concentrations in Solid Environments: Charge Transfer Assisted Triplet Formation

Photophysics of Xanthene Dyes at High Concentrations in Solid Environments: Charge Transfer Assisted Triplet Formation
Yair Litman, Hernan B. Rodriguez, Silvia E. Braslavsky, Enrique San Roman
Photochem. and Photobiol., 94, 865-874 (2018)
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Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Yair Litman, Davide Donadio, Michele Ceriotti, Mariana Rossi
J. Chem. Phys., 148, 102320 (2018)
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Takashi Kumagai, Janina N. Ladenthin, Yair Litman, Mariana Rossi, Leonhard Grill, Sylwester Gawinkowski, Jacek Waluk, Mats Persson
J. Chem. Phys., 148, 102330 (2018)
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Positional Isotope Exchange in HX·(H2O)n (X = F, I) Clusters at Low Temperatures

Positional Isotope Exchange in HX·(H2O)n (X = F, I) Clusters at Low Temperatures
Yair Litman, Pablo E. Videla, Javier Rodriguez, Daniel Laria
J. Phys. Chem. A., 120, 7213-7224 (2016)
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Tuning the concentration of dye loaded polymer films for maximum photosensitization efficiency: phloxine B in poly(2-hydroxyethyl methacrylate)

Tuning the concentration of dye loaded polymer films for maximum photosensitization efficiency: phloxine B in poly(2-hydroxyethyl methacrylate)
Yair Litman, Hernan B. Rodriguez, Enrique San Roman
Photochem. Photobiol. Sci., 15, 80-85 (2016)
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Effect of Concentration on the Formation of Rose Bengal Triplet State on Microcrystalline Cellulose: A Combined Laser-Induced Optoacoustic Spectroscopy, Diffuse Reflectance Flash Photolysis, and Luminescence Study

Effect of Concentration on the Formation of Rose Bengal Triplet State on Microcrystalline Cellulose: A Combined Laser-Induced Optoacoustic Spectroscopy, Diffuse Reflectance Flash Photolysis, and Luminescence Study
Yair Litman, Matthew G. Voss, Hernan B. Rodriguez, Enrique San Roman
J. Phys. Chem. A., 118, 10531-10537 (2014)
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Novel, simple and fast automated synthesis of 18F-choline in a single Synthera module

Novel, simple and fast automated synthesis of 18F-choline in a single Synthera module
Yair Litman, Pablo Pace, Leandro Silva, Carlos Hormigo, Ricardo Caro, Hector Gutierrez, Maria Bastianello, Guillermo Casale
AIP Conf. Proc., 1509, 223-227 (2012)
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