382 citations · 762 across the 21 of their papers we have counts for
23 papers
Interfacial Water Responds Linearly to Charge yet Is Charge-Asymmetric
Yair Litman, Yongkang Wang, Stephen J. Cox +2
The organization of interfacial water shapes the electric double layer behavior in aqueous electrolytes. Asymmetries upon charge reversal are commonly attributed to specific ion ad…
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene
Xavier R. Advincula, Yair Litman, Jiuyang Shi +3
Simulations of water at solid interfaces routinely disagree on basic properties, from contact angle to friction, depending on the model used, whether an empirical force field or a…
Disentangling Surface Charge and Electrolyte Effects on Interfacial Water at Electrified Pt(111)
Thorben Eggert, Lang Li, Yair Litman +3
The structure of interfacial water at electrified metal electrodes is known to affect electrocatalysis, and experiments highlight its sensitivity to electrolyte ion identity and ap…
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
Xavier R. Advincula, Kara D. Fong, Yongkang Wang +4
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from ou…
Wetting Transparency of Graphene: A macroscopic Window but Nanoscopic Mirror
Yongkang Wang, Yair Litman, Minhaeng Cho +2
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate…
Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
Krystof Brezina, Yair Litman, Mariana Rossi
Tip-enhanced Raman spectroscopy (TERS) is a powerful method for imaging vibrational motion and chemically characterizing surface-bound systems. Theoretical simulations of TERS imag…
Reevaluating Anomalous Electric Fields at the Air-Water Interface: A Surface-Specific Spectroscopic Survey
Joseph C. Shirley, Zi Xuan Ng, Kuo-Yang Chiang +4
The notion that large electric fields at the air-water interface catalyze spontaneous chemical reactions has sparked significant debate, with far reaching implications for atmosphe…
How reactive is water at the nanoscale and how to control it?
Xavier R. Advincula, Yair Litman, Kara D. Fong +3
Nanoconfined water plays a key role in nanofluidics, electrochemistry, and catalysis, yet its reactivity remains a matter of debate. Prior studies have reported both enhanced and s…
Entropy governs the structure and reactivity of water dissociation under electric fields
Yair Litman, Angelos Michaelides
The response of water to electric fields is critical to the performance and stability of electrochemical devices, and the selectivity of enzymatic, atmospheric, and organic reactio…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Quantum rates in dissipative systems with spatially varying friction
Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo +3
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quan…
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman +13
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the…
Fully First-Principles Surface Spectroscopy with Machine Learning
Yair Litman, Jinggang Lan, Yuki Nagata +1
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous developme…
A Hybrid-DFT Study of Intrinsic Point Defects in (=Mo, W; =S, Se) Monolayers
Alaa Akkoush, Yair Litman, Mariana Rossi
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for mater…
Thermal quenching of classical and semiclassical scrambling
Vijay Ganesh Sadhasivam, Andrew C. Hunt, Lars Meuser +2
Quantum scrambling often gives rise to short-time exponential growth in out-of-time-ordered correlators (OTOCs). The scrambling rate over an isolated saddle point at finite tempera…
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Y. Litman, F. P. Bonafé, A. Akkoush +2
Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simul…
The Surface of Electrolyte Solutions is Stratified
Yair Litman, Kuo-Yang Chiang, Takakazu Seki +2
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are su…
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y. Litman, E. S. Pós, C. L. Box +3
In part I, we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the \textit{ab initio} electronic friction formalism…
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y. Litman, E. S. Pós, C. L. Box +3
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modelling of such re…
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Yair Litman, Mariana Rossi
The nuclear tunneling crossover temperature () of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the…
Elucidating the NuclearQuantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Yair Litman, Jeremy O. Richardson, Takashi Kumagai +1
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic pot…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Yair Litman, Davide Donadio, Michele Ceriotti +1
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects…