Related papers: Improving Potential Energy Surfaces Using Experime…
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here…
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…
Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be…
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
The ultracold mixture of \Na and \Rb atoms has become an important system for investigating physics in Bose-Bose atomic mixtures and for forming ultracold ground-state polar molecules. In this work, we provide an improved characterization…
Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
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…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They…
Transition state theory was introduced in the 1930s to account for chemical reactions. Central to this theory is the idea of a potential energy surface (PES). It was assumed that such a surface could be constructed using eigensolutions of…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
We show that low-energy inelastic cross sections can decrease as well as increase in the vicinity of a zero-energy Feshbach resonance. When an external field is used to tune across such a resonance, the real and imaginary parts of the…
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
We present the first fully ab initio calculations of collision-induced broadening and shift of spectral lines in antiprotonic helium ($\bar{p}$He$^{+}$) perturbed by atomic helium. To overcome critical limitations of previous studies, we…
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…