Scalable molecular simulation of electrolyte solutions with quantum chemical accuracyElectrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out…Junji Zhang, Joshua Pagotto, Tim Gould et al.·Oct 19, 2023SaveLearn
Improved prediction of molecular response to pulling by combining force tempering with replica exchange methodsSmall mechanical forces play important functional roles in many crucial cellular processes, including in the dynamical behavior of the cytoskeleton and in the regulation of osmotic pressure through…Yuvraj Singh, Glen M. Hocky·Oct 18, 2023SaveLearn
Fast quasi-centroid molecular dynamics for water and iceWe describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and…Joseph E. Lawrence, Annina Z. Lieberherr, Theo Fletcher et al.·Oct 18, 2023SaveLearn
Catalytically active NaNbO3 nanorods for sonodynamic cancer therapySonodynamic therapy (SDT) has received a lot of interest due to its deep tissue penetration and lack of invasiveness. However, SDT still prioritizes the creation of highly effective, multifunctional,…Xinyi Ding, Meiqi Chang·Oct 18, 2023SaveLearn
Predicting polymerization reactions via transfer learning using chemical language modelsPolymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of…Brenda S. Ferrari, Matteo Manica, Ronaldo Giro et al.·Oct 17, 2023SaveLearn
On the nature of polariton transport in a Fabry-Perot CavityFabry-Perot microcavities can strongly enhance interactions between light and molecules, leading to the formation of hybrid light-matter states known as polaritons. Polaritons possess much smaller…Zeyu Zhou, Hsing-Ta Chen, Maxim Sukharev et al.·Oct 17, 2023SaveLearn
The influence of microwave pulse conditions on enantiomer-specific state transferWe report a combined experimental and theoretical study on the influence of microwave pulse durations on enantiomer-specific state transfer. Two triads of rotational states within a chiral molecule…JuHyeon Lee, Johannes Bischoff, A. O. Hernandez-Castillo et al.·Oct 17, 2023SaveLearn
Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinementThe adiabatic connection formalism, usually based on the first-order perturbation theory, has been generalized to an arbitrary order. The generalization stems from the observation that the formalism…Andreas Savin, Jacek Karwowski·Oct 17, 2023SaveLearn
Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals frameworkFour-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the…Francisco A. Delesma, Moritz Leucke, Dorothea Golze et al.·Oct 17, 2023SaveLearn
Variational Determination of the Two-Electron Reduced Density Matrix: A Tutorial ReviewThe two-electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many-electron system. The variational 2RDM (v2RDM) approach seeks to determine the…A. Eugene DePrince·Oct 16, 2023SaveLearn
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework DesignMetal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has…Xiang Fu, Tian Xie, Andrew S. Rosen et al.·Oct 16, 2023SaveLearn
Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfacesCatalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like…Georgia Christopoulou, Cono Di Paola, Floris Eelke Elzinga et al.·Oct 16, 2023SaveLearn
PEPICO analysis of catalytic reactor effluents towards quantitative isomer discrimination: DME conversion over a ZSM-5 zeoliteThe Methanol-To-Hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic…Morsal Babayan, Evgeniy Redekop, Esko Kokkonen et al.·Oct 16, 2023SaveLearn
Interfaces Govern Structure of Angstrom-scale Confined WaterWater plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins,…Yongkang Wang, Fujie Tang, Xiaoqing Yu et al.·Oct 16, 2023SaveLearn
Coupled Electron-Nuclear Dynamics Induced and Monitored with Femtosecond Soft X-ray Pulses in the Amino Acid GlycineThe coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures and reaction mechanism of these many-body…David Schwickert, Andreas Przystawik, Dian Diaman et al.·Oct 16, 2023SaveLearn
High-resolution spectroscopy of the 3 antisymmetric C-H stretch of C2H2+ using leak-out action spectroscopyThe antisymmetric C-H stretching vibration 3 (2 ← 2) of ionized acetylene, C2H2+, has been revisited using a cryogenic 22-pole ion trap machine. Two action…Stephan Schlemmer, Eline Plaar, Divita Gupta et al.·Oct 16, 2023SaveLearn
Machine Learning Many-Body Green's Functions for Molecular Excitation SpectraWe present a machine learning (ML) framework for predicting Green's functions of molecular systems, from which photoemission spectra and quasiparticle energies at quantum many-body level can be…Christian Venturella, Christopher Hillenbrand, Jiachen Li et al.·Oct 15, 2023SaveLearn
Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetoneWe formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaired electrons. This…Juan E. Arias-Martinez, Hamlin Wu, Martin Head-Gordon·Oct 14, 2023SaveLearn
Exploratory Data Science on Supercomputers for Quantum Mechanical CalculationsLiterate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is appealing as well for…William Dawson, Louis Beal, Laura E. Ratcliff et al.·Oct 14, 2023SaveLearn
Twisted DNA origami-based chiral monolayers for spin filteringDNA monolayers with inherent chirality play a pivotal role across various domains, including biosensors, DNA chips, and bioelectronics. Nonetheless, conventional DNA chiral monolayers, typically…Haozhi Wang, Fangfei Yin, Linyun Li et al.·Oct 14, 2023SaveLearn
Qubit Count Reduction by Orthogonally-Constrained Orbital Optimization for Variational Quantum Excited States SolversWe propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of…Joel Bierman, Yingzhou Li, Jianfeng Lu·Oct 13, 2023SaveLearn
How chromophore labels shape the structure and dynamics of a peptide hydrogelBiocompatible and functionalizable hydrogels have a wide range of (potential) medicinal applications. In contrast to conventional hydrogels formed by interconnected or interlocked polymer chains,…Frederick Heinz, Jonas Proksch, Robert F. Schmidt et al.·Oct 13, 2023SaveLearn
Performance of a PEM fuel cell cathode catalyst layer under oscillating potential and oxygen supplyA model for impedance of a PEM fuel cell cathode catalyst layer under simultaneous application of potential and oxygen concentration perturbations is developed and solved. The resulting expression…Andrei Kulikovsky·Oct 13, 2023SaveLearn
Photochemical Initiation of Polariton PropagationPlacing a material inside an optical cavity can enhance transport of excitation energy by hybridizing excitons with confined light modes into polaritons, which have a dispersion that provides these…Ilia Sokolovskii, Gerrit Groenhof·Oct 13, 2023SaveLearn
Quantum hydrodynamics of coupled electron-nuclear systemsThe quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both…Rocco Martinazzo, Irene Burghardt·Oct 12, 2023SaveLearn