Publications

Surface stratification determines the interfacial water structure of simple electrolyte solutions
The distribution of ions at the air/water interface plays a decisive role in many natural processes. Several studies have reported that …
Yair Litman, Kuo-Yang Chiang, Takakazu Seki, Yuki Nagata, Mischa Bonn
Cite Project Project DOI URL
Surface stratification determines the interfacial water structure of simple electrolyte solutions
Fully First-Principles Surface Spectroscopy with Machine Learning
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the …
Yair Litman, Jinggang Lan, Yuki Nagata, David M. Wilkins
Cite Project Project DOI URL
Fully First-Principles Surface Spectroscopy with Machine Learning
A Hybrid-DFT Study of Intrinsic Point Defects in MX2 (M=Mo, W; X=S, Se) Monolayers
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under …
Alaa Akkoush, Yair Litman, Mariana Rossi
Cite Project Project DOI URL
A Hybrid-DFT Study of Intrinsic Point Defects in MX2 (M=Mo, W; X=S, Se) Monolayers
Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra
The impact of the vibrational coupling of the OH stretch mode on the spectra differs significantly between IR and Raman spectra of …
Kazuki Inoue, Yair Litman, David M. Wilkins, Yuki Nagata, Masanari Okuno
Cite Project Project DOI URL
Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic …
Yair Litman, Franco P. Bonafé, Alaa Akkoush, Heiko Appel, Mariana Rossi
Cite Project Project DOI URL
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications
In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) …
Yair Litman, Eszter S. Pós, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, Mariana Rossi
Cite Project DOI URL
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. I. Theory
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological …
Yair Litman, Eszter S. Pós, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, Mariana Rossi
Cite Project DOI URL
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation
Charge-transfer enhancement of Raman scattering plays a crucial role in current-carrying molecular junctions. However, the microscopic …
Borja Cirera, Yair Litman, Chenfang Lin, Alaa Akkoush, Adnan Hammud, Martin Wolf, Mariana Rossi, Takashi Kumagai
Cite Project Project DOI URL
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
The nuclear tunneling crossover temperature (Tc) of hydrogen transfer reactions in supported molecular-switch architectures can lie …
Yair Litman, Mariana Rossi
Cite Project Project DOI URL
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces
Y. Litman
Cite
Zero-point energy and tunnelling: general discussion
No abstract available
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
Cite DOI URL
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics
The temperature dependence of vibrational spectra can provide information about structural changes of a system and also serve as a …
Yair Litman, Jörg Behler, Mariana Rossi
Cite Project Project DOI URL
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics
Spectroscopic signatures of quantum effects: general discussion
No abstract available
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 Segatta, Alessandro Troisi, Graham Worth
Cite DOI URL
Quantum coherence in complex environments: general discussion
No abstract available
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
Cite DOI URL
Emerging opportunities and future directions: general discussion
No abstract available
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
Cite DOI URL
i-PI 2.0: A universal force engine for advanced molecular simulations
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by …
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
Cite Project DOI URL
i-PI 2.0: A universal force engine for advanced molecular simulations
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule, a complex paradigmatic system in which the making …
Yair Litman, Jeremy O. Richardson, Takashi Kumagai, Mariana Rossi
Cite Project Project DOI URL
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au
Tautomerization in single porphycene molecules is investigated on Cu(111), Ag(111), and Au(111) surfaces by a combination of …
Takashi Kumagai, Janina N. Ladenthin, Yair Litman, Mariana Rossi, Leonhard Grill, Sylwester Gawinkowski, Jacek Waluk, Mats Persson
Cite Project Project DOI URL
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light …
Yair Litman, Davide Donadio, Michele Ceriotti, Mariana Rossi
Cite Project DOI URL
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Photophysics of Xanthene Dyes at High Concentrations in Solid Environments: Charge Transfer Assisted Triplet Formation
Abstract The photophysical behavior of two xanthene dyes, Eosin Y and Phloxine B, included in microcrystalline cellulose particles is …
Yair E. Litman, Hernán B. Rodríguez, Silvia E. Braslavsky, Enrique San Román
Cite DOI URL
Positional Isotope Exchange in HX·(H2O)n (X = F, I) Clusters at Low Temperatures
We present molecular dynamics simulation results describing proton/deuteron exchange equilibria along hydrogen bonds at the vicinity of …
Yair E. Litman, Pablo E. Videla, Javier Rodriguez, Daniel Laria
Cite DOI URL
Tuning the concentration of dye loaded polymer films for maximum photosensitization efficiency: phloxine B in poly(2-hydroxyethyl methacrylate)
Fluorescence and singlet molecular oxygen (1O2) quantum yields for phloxine B loaded poly(2-hydroxyethyl methacrylate) thin films are …
Yair Litman, Hernán B. Rodríguez, Enrique San Román
Cite DOI URL
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
Laser-induced optoacoustic spectroscopy (LIOAS), diffuse reflectance laser flash photolysis (DRLFP), and laser-induced luminescence …
Yair Litman, Matthew G. Voss, Hernán B. Rodríguez, Enrique San Román
Cite DOI URL