Differential cross section for elastic collision, first exited state and ionization of water moleculeThe radiolysis of water is an important study in microdosimetry, one of the resulting and important molecules in this study is the OH-. Theoretical quantum mechanics calculations are used to…C. H. Zepeda Fernández, U. Reyes Ortega, F. Magaña Ibañez et al.·Sep 13, 2023SaveLearn
Interaction of CH3CN and CH3NC with He : potential energy surfaces and low-energy scatteringSeveral nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH3CN) and methyl isocyanide (CH3NC) of interest here, have been observed in various astrophysical environments. The…Malek Ben Khalifa, Paul J. Dagdigian, Jérôme Loreau·Sep 13, 2023SaveLearn
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug DiscoveryMachine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening a large chemical space in silico. A successful approach for representing…Ronen Taub, Yonatan Savir·Sep 12, 2023SaveLearn
Using Metadynamics to Reveal Extractant Conformational Free Energy LandscapesUnderstanding the impact of extractant functionalization in solvent extraction is essential to guide the development of better separations processes. Traditionally, computational extractant design…Xiaoyu Wang, Michael J. Servis·Sep 12, 2023SaveLearn
Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular InteractionsDetermining the Fourier representation of various molecular interactions is important for constructing density-based field theories from a microscopic point of view, enabling a multiscale bridge…Jaehyeok Jin, David R. Reichman·Sep 12, 2023SaveLearn
Pentagon, Hexagon, or Bridge? Identifying the Location of a Single Vanadium Cation on Buckminsterfullerene SurfaceBuckminsterfullerene C60 has received extensive research interest ever since its discovery. In addition to its interesting intrinsic properties of exceptional stability and electron-accepting…Jianzhi Xu, Joost M. Bakker, Olga V. Lushchikova et al.·Sep 12, 2023SaveLearn
Inductive Proof of Borchardt's TheoremWe provide an inductive proof of Borchardt's theorem for calculating the permanent of a Cauchy matrix via the determinants of auxiliary matrices. This result has implications for antisymmetric…Andy A. Chavez, Alec P. Adam, Paul W. Ayers et al.·Sep 12, 2023SaveLearn
Photodetachment dynamics using nonlocal dicrete-state-in-continuum modelIn this preprint I propose that the non local discrete-state-in-continuum model previously successfully used to describe the inelastic electron molecule collisions can also be used to model the…Martin Čížek·Sep 11, 2023SaveLearn
The role of molecular structure on the microscopic thermodynamics: unveiling with Femtosecond Optical TweezersMicroscopic thermodynamic studies can elucidate specific molecular interactions. In this work, we report the microscopic thermodynamics in binary liquid mixtures, which elucidate the role of…Ajitesh Singh, Dipankar Mondal, Krishna Kant Singh et al.·Sep 11, 2023SaveLearn
Computing equilibrium free energies through a nonequilibrium quenchMany methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium…Kangxin Liu, Grant M. Rotskoff, Eric Vanden-Eijnden et al.·Sep 10, 2023SaveLearn
On the Effect of Aleatoric and Epistemic Errors on the Learnability and Quality of NN-based Potential Energy SurfacesThe effect of noise in the input data for learning potential energy surfaces (PESs) based on neural networks for chemical applications is assessed. Noise in energies and forces can result from…S. Goswami, S. Käser, R. J. Bemish et al.·Sep 10, 2023SaveLearn
A step toward density benchmarking -- the energy-relevant "mean field error"Since the development of generalized gradient approximations in the 1990s, approximations based on density functional theory have dominated electronic structure theory calculations. Modern…Tim Gould·Sep 9, 2023SaveLearn
Modeling Nuclear Quantum Effects on Long Range Electrostatics in Nonuniform FluidsNuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions,…Richard C. Remsing·Sep 8, 2023SaveLearn
Strong Electron Correlation from Partition Density Functional TheoryStandard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated…Yi Shi, Yuming Shi, Adam Wasserman·Sep 8, 2023SaveLearn
The three channels of many-body perturbation theory: GW, particle-particle, and electron-hole T-matrix self-energiesWe derive the explicit expression of the three self-energies that one encounters in many-body perturbation theory: the well-known GW self-energy, as well as the particle-particle and electron-hole…Roberto Orlando, Pina Romaniello, Pierre-François Loos·Sep 8, 2023SaveLearn
SPAHM(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representationsRecently, we introduced a class of molecular representations for kernel-based regression methods -- the spectrum of approximated Hamiltonian matrices (SPAHM) -- that takes advantage of…Ksenia R. Briling, Yannick Calvino Alonso, Alberto Fabrizio et al.·Sep 6, 2023SaveLearn
Nonunitary projective transcorrelation theory inspired by the F12 ansatzAn alternative nonunitary transcorrelation, inspired by the F12 ansatz, is investigated. In contrast to the Jastrow transcorrelation of Boys-Handy, the effective Hamiltonian of this projective…Seiichiro L. Ten-no·Sep 6, 2023SaveLearn
Interpretations of High-Order Transient Absorption SpectroscopiesTransient absorption (TA) spectroscopy has long been an invaluable tool for determining the energetics and dynamics of excited states in atomic, molecular, and solid-state systems. When pump pulse…Peter A. Rose, Jacob J. Krich·Sep 6, 2023SaveLearn
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data SetsComputation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is necessary to eliminate…Kesha Sorathia, Damyan Frantzov, David P. Tew·Sep 6, 2023SaveLearn
Deterministic/Fragmented-Stochastic Exchange for Large Scale Hybrid DFT CalculationsWe develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel…Nadine C. Bradbury, Tucker Allen, Minh Nguyen et al.·Sep 5, 2023SaveLearn
Classification of La3+ and Gd3+ rare earth ions using surface-enhanced Raman scatteringIn this study, surface-enhanced Raman scattering (SERS) spectra of different rare earth (RE) ion-citrate complexes were investigated for the first time for the qualitative classification of RE3+…Hao Jin, Tamitake Itoh, Yuko S. Yamamoto·Sep 5, 2023SaveLearn
All-optical coherent control of chiral electronic transitions for highly enantioselective photochemistryEnantioselective photochemistry provides access to unique molecular structures and functions, with deep implications for fundamental science and industrial applications. Current methods for highly…Andrés Ordóñez, Patricia Vindel-Zandbergen, David Ayuso·Sep 5, 2023SaveLearn
A Diffusion Quantum Monte Carlo Approach to the Polaritonic Ground StateMaking and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects the communities of…Braden M. Weight, Sergei Tretiak, Yu Zhang·Sep 5, 2023SaveLearn
Topical Issue "Dynamics of Systems on the Nanoscale (2021)". EditorialExploration of the structure formation and dynamics of animate and inanimate matter on the nanometer scale is a highly interdisciplinary field of rapidly emerging research. It is relevant for various…Alexey V. Verkhovtsev, Vincenzo Guidi, Nigel J. Mason et al.·Sep 5, 2023SaveLearn
How Metal/Insulator Interfaces Enable the Enhancement of the Hydrogen Evolution Reaction Kinetics in Two WaysLaterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator…Thomas L. Maier, Lucas B. T. de Kam, Matthias Golibrzuch et al.·Sep 5, 2023SaveLearn