Nonadiabatic Potential Energy Surfaces For A Molecule on a Surface as Found by Constrained Complete Active Space TheoryIn order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus…Junhan Chen, Joseph Subotnik·Mar 20, 2023SaveLearn
Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption FunctionWe study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements Had directly from first principles. For this we employ a projection of…Simiam Ghan, Elias Diesen, Christian Kunkel et al.·Mar 20, 2023SaveLearn
Classical Density Functional Theory Reveals Structural Information of H2 and CH4 Fluids Adsorbed in MOF-5This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indicate that the…Elvis do A. Soares, Amaro G. Barreto, Frederico W. Tavares·Mar 20, 2023SaveLearn
Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximationsWe derive the next order correction to the Dirac exchange energy for the free electron gas in a box with zero boundary conditions in the thermodynamic limit. The correction is of the order of the…Thiago Carvalho Corso, Gero Friesecke·Mar 20, 2023SaveLearn
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular SeriesThe accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and…Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski et al.·Mar 20, 2023SaveLearn
Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster TheoriesCavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules…Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince·Mar 20, 2023SaveLearn
Iontronic microscopy of a tungsten microelectrode: "seeing" ionic currents under an optical microscopeOptical methods for monitoring the electrochemical reaction at the interface are advantageous because of their table-top setup and ease of integration into reactors. Here we apply EDL-modulation…Zhu Zhang, Sanli Faez·Mar 19, 2023SaveLearn
Optimization of microfluidic synthesis of silver nanoparticles: a generic approach using machine learningThe properties of silver nanoparticles (AgNPs) are affected by various parameters, making optimisation of their synthesis a laborious task. This optimisation is facilitated in this work by concurrent…Konstantia Nathanael, Sibo Cheng, Nina M. Kovalchuk et al.·Mar 18, 2023SaveLearn
Post-radiation phenomena in thermally treated Kr matricesThe effect of thermal treatment on relaxation phenomena in Kr matrices irradiated with a low energy electron beam has been studied. The experiments were performed employing measurements of the…E. Savchenko, I. Khyzhniy, S. Uyutnov et al.·Mar 18, 2023SaveLearn
Lithium storage in titania films as a function of position: Unification of intercalation electrode and super-capacitor conceptsWe carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions from bulk and…Chuanlian Xiao, Hongguang Wang, Peter A. van Aken et al.·Mar 17, 2023SaveLearn
Theory and modeling of light-matter interactions in chemistry: current and futureLight-matter interaction not only plays an instrumental role in characterizing materials' properties via various spectroscopic techniques but also provides a general strategy to manipulate material…Braden M. Weight, Xinyang Li, Yu Zhang·Mar 17, 2023SaveLearn
Line positions and intensities of the 1 band of 12CH3I using mid-infrared optical frequency comb Fourier transform spectroscopyWe present a new spectral analysis of the 1 and 3+1-3 bands of 12CH3I around 2971 cm-1 based on a high-resolution spectrum spanning from 2800 cm-1 to…Adrian Hjältén, Aleksandra Foltynowicz, Ibrahim Sadiek·Mar 17, 2023SaveLearn
Two-component GW calculations: Cubic scaling implementation and comparison of vertex corrected and partially self-consistent GW variantsWe report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time…Arno Förster, Erik van Lenthe, Edoardo Spadetto et al.·Mar 17, 2023SaveLearn
Refinement of molecular dynamics ensembles using experimental data and flexible forward modelsA novel method combining maximum entropy principle, the Bayesian-inference of ensembles approach, and the optimization of empirical forward models is presented. Here we focus on the Karplus…Thorben Fröhlking, Mattia Bernetti, Giovanni Bussi·Mar 16, 2023SaveLearn
Contribution of the oxygen reduction reaction to the electrochemical cathodic partial reaction for Mg-Al-Ca solid solutionsThe electrochemical corrosion rate of Magnesium (Mg) and Mg alloys depends on the stability of the formed surface layer. Based on the Mg substrate, the oxide structure comprises a dense MgO/Mg(OH)2…Markus Felten, Siyuan Zhang, Rasa Changizi et al.·Mar 16, 2023SaveLearn
Effect of carbon content on electronic structure of uranium carbidesThe electronic structure of UCx (x=0.9, 1.0, 1.1, 2.0) was studied by means of x-ray absorption spectroscopy (XAS) at the C K edge and measurements in the high energy resolution fluorescence…S. M. Butorin, S. Bauters, L. Amidani et al.·Mar 16, 2023SaveLearn
Chemical bonding in americium oxides: x-ray spectroscopic viewThe electronic structure and the chemical state in Am binary oxides and Am-doped UO2 were studied by means of x-ray absorption spectroscopy at shallow Am core (4d and 5d) edges. In particular,…S. M. Butorin, D. K. Shuh·Mar 16, 2023SaveLearn
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic structure…Shuqi Lu, Zhifeng Gao, Di He et al.·Mar 16, 2023SaveLearn
DSDP: A Blind Docking Strategy Accelerated by GPUsVirtual screening, including molecular docking, plays an essential role in drug discovery. Many traditional and machine-learning based methods are available to fulfil the docking task. The…YuPeng Huang, Hong Zhang, Siyuan Jiang et al.·Mar 16, 2023SaveLearn
Accurate GW frontier orbital energies of 134 kilo moleculesThe QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as well as multiple…Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña et al.·Mar 15, 2023SaveLearn
Automated patent extraction powers generative modeling in focused chemical spacesDeep generative models have emerged as an exciting avenue for inverse molecular design, with progress coming from the interplay between training algorithms and molecular representations. One of the…Akshay Subramanian, Kevin P. Greenman, Alexis Gervaix et al.·Mar 14, 2023SaveLearn
Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH3)(CO)(NO)Parity-violating differences in rotational constants of a chiral 5d transition metal complex, that was previously experimentally well-characterised by broad-band microwave spectroscopy, are predicted…Nityananda Sahu, Konstantin Gaul, Anke Wilm et al.·Mar 14, 2023SaveLearn
Validation of uncertainty quantification metrics: a primer based on the consistency and adaptivity conceptsThe practice of uncertainty quantification (UQ) validation, notably in machine learning for the physico-chemical sciences, rests on several graphical methods (scattering plots, calibration curves,…Pascal Pernot·Mar 13, 2023SaveLearn
Stochastic Real-Time Second-Order Green's Function Theory for Neutral Excitations in Molecules and NanostructuresWe present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of O(N e3), where N e is…Leopoldo Mejía, Jia Yin, David R. Reichman et al.·Mar 13, 2023SaveLearn
1-matrix functional for long-range interaction energy of two hydrogen atomsThe leading terms in the large-R asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H2 molecule with the internuclear separation R is…Jerzy Cioslowski, Christian Schilling, Rolf Schilling·Mar 11, 2023SaveLearn