Related papers: A CCSD(T)-based permutationally invariant polynomi…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…
We explore by means of modeling how absorptive-dispersive mixing between the second- and third-order terms modify the imaginary chi(2)total responses from air/water interfaces under conditions of varying charge densities and ionic strength.…
We report on extensive molecular dynamics atomistic simulations of a \textit{meta}-substituted \textit{poly}-phenylacetylene (pPA) foldamer dispersed in three solvents, water \ce{H2O}, cyclohexane \ce{cC6H12}, and \textit{n}-hexane…
Understanding the semiconductor-electrolyte interface in photoelectrochemical (PEC) systems is crucial for optimizing stability and reactivity. Despite the challenges in establishing reliable surface structure models during PEC cycles, this…
We present the first successful potential model description of Li-6 -- He-4 scattering. The differential cross-sections for three energies and the vector analyzing powers for two energies were fitted by a single potential with energy…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
The mode specific dissociative chemisorption dynamics of ammonia on the Ru(0001) surface is investigated using a quasi-classical trajectory (QCT) method on a new global potential energy surface (PES) with twelve dimensions. The PES is…
Characterizing long-range electric fields and built-in potentials in functional materials at nano- to micrometer scales is of supreme importance for optimizing devices. E.g., the functionality of semiconductor heterostructures or battery…
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…
Gaussian process regression has recently emerged as a powerful, system-agnostic tool for building global potential energy surfaces (PES) of polyatomic molecules. While the accuracy of GP models of PES increases with the number of potential…
We explore the possible existence of light $\phi$-mesic nuclei using HAL QCD $\phi N$ interactions for the $^2S_{1/2}$ and $^4S_{3/2}$ channels. Particularly, using the Faddeev formalism in configuration space, the $\phi NN$ system, and…
Modification of surfaces to enable dropwise condensation is a promising approach for achieving high condensation rates. In this work, we present an experimental study on condensation of water on copper surfaces coated with an ultrathin, 5…
A Geant4-based Monte Carlo model for Heavy-Ion Therapy (MCHIT) is used to study radiation fields of H-1, He-4, Li-7 and C-12 beams with similar ranges (~160-180 mm) in water. Microdosimetry spectra are simulated for wall-less and walled…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
We evaluate the interaction potential between a hydrogen and an antihydrogen using the second-order perturbation theory within the framework of the four-body system in a separable two-body basis. We find that the H-Hbar interaction…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…