Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine LearningAccurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional…Pavlo Golub, Chao Yang, Vojtěch Vlček et al.·Dec 10, 2024SaveLearn
Theory of Frequency Fluctuation of Intramolecular Vibration in Solution Phase: Application to C--N Stretching Mode of Organic CompoundsWe formulate frequency fluctuations of intramolecular vibrations of a solute by exploring the fluctuation of the electrostatic potential by solvents. We present a numerical methodology for estimating…Naoki Negishi, Daisuke Yokogawa·Dec 10, 2024SaveLearn
Precision frequency comb spectroscopy of the 14N2O, 14N15NO, 15N14NO, and 15N2O isotopocules in the 3300-3550 cm-1 rangeNitrous oxide is a long-lived greenhouse gas. Its isotopic composition provides valuable insights into sources and sinks, and about the mechanism of formation. A major challenge in the spectroscopic…Adrian Hjältén, Ibrahim Sadiek, Aleksandra Foltynowicz·Dec 10, 2024SaveLearn
Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theoryThis study investigates the influence of quantum effects on Coulomb explosion dynamics using time-dependent density functional theory (TDDFT) simulations, comparing classical, semi-classical, and…Samuel S. Taylor, Cody Covington, Kálmán Varga·Dec 9, 2024SaveLearn
Implicit Delta Learning of High Fidelity Neural Network PotentialsNeural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from…Stephan Thaler, Cristian Gabellini, Nikhil Shenoy et al.·Dec 8, 2024SaveLearn
Transcorrelated Theory with PseudopotentialsThe transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant…Kristoffer Simula, Evelin Martine Corvid Christlmaier, Maria-Andreea Filip et al.·Dec 8, 2024SaveLearn
Temperature-Enhanced Coercive Field by Chiral MoleculesThe chiral-induced spin selectivity (CISS) effect demonstrates a strong coupling between electron spin and molecular chirality, enabling spin-controlled interactions between chiral molecules and…Yael Kapon, Lilach Brann, Shira Yochelis et al.·Dec 7, 2024SaveLearn
Generating Minimum Free Energy Paths With Denoising Diffusion Probabilistic ModelsA method combining denoising diffusion probabilistic models (DDPMs) with the string method is presented to generate minimum free energy paths between metastable states in molecular systems. It has…Vladimir Grigorev·Dec 7, 2024SaveLearn
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation using Real-Time TDDFTWe present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning…Nicholas J. Boyer, Christopher Shepard, Ruiyi Zhou et al.·Dec 6, 2024SaveLearn
Approximations of the Iterative Stockholder Analysis scheme using exponential basis functionsIn this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into linear and…YingXing Cheng, Benjamin Stamm·Dec 6, 2024SaveLearn
Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical DescriptorsIn this work, we introduce a novel approach for predicting thermodynamic properties of binary mixtures, which we call the similarity-based method (SBM). The method is based on quantifying the…Nicolas Hayer, Thomas Specht, Justus Arweiler et al.·Dec 6, 2024SaveLearn
A coupled-trajectory approach for decoherence, frustrated hops and internal consistency in surface hoppingWe address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows…Lea M. Ibele, Eduarda Sangiogo Gil, Peter Schürger et al.·Dec 6, 2024SaveLearn
Polariton-induced Purcell effects via a reduced semiclassical electrodynamics approachRecent experiments have demonstrated that polariton formation provides a novel strategy for modifying local molecular processes when a large ensemble of molecules is confined within an optical…Andres Felipe Bocanegra Vargas, Tao E. Li·Dec 6, 2024SaveLearn
Enhanced Sampling of Protein Conformational Changes via True Reaction Coordinates from Energy RelaxationThe bottleneck in enhanced sampling lies in finding collective variables (CVs) that can effectively accelerate protein conformational changes. True reaction coordinates (tRCs) that can predict the…Huiyu Li, Ao Ma·Dec 5, 2024SaveLearn
Method-independent cusps for atomic orbitals in quantum Monte CarloWe present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself, and unlike previous cusp corrections, this approach is independent…Trine Kay Quady, Sonja Bumann, Eric Neuscamman·Dec 5, 2024SaveLearn
A Note on Spectral MapIn molecular dynamics (MD) simulations, transitions between states are often rare events due to energy barriers that exceed the thermal temperature. Because of their infrequent occurrence and the…Tuğçe Gökdemir, Jakub Rydzewski·Dec 5, 2024SaveLearn
Unveiling the Role of Lewis Base Strength in Small-Molecule Passivation of Defect PerovskitesPerovskite materials are highly promising for a range of optoelectronic applications including energy conversion technologies, owing to their high charge-carrier mobilities, adaptability of bandgap…Yi-Chen Wu, Hsien-Hsin Chou·Dec 4, 2024SaveLearn
Wavepacket and Reduced-Density Approaches for High-Dimensional Quantum Dynamics: Application to the Nonlinear Spectroscopy of Asymmetrical Light-Harvesting Building BlocksExcitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multilayer…Joachim Galiana, Michèle Desouter-Lecomte, Benjamin Lasorne·Dec 4, 2024SaveLearn
Unveiling the Dance of Molecules: Ro-Vibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic InterfacesUnderstanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model…Maxim Sukharev, Joseph E. Subotnik, Abraham Nitzan·Dec 3, 2024SaveLearn
Ultra low-cost fabrication of homogeneous alginate hydrogel microspheres in symmetry designed microfluidic deviceIn this study, we present a two-stage method for fabricating monodisperse alginate hydrogel microspheres using a symmetrically designed flow-focusing microfluidic device. One of the flow-focusing…Qing Qin, Yu Zhang, Yubei Wei et al.·Dec 3, 2024SaveLearn
Pooling Solvent Mixtures for Solvation Free Energy PredictionsSolvation free energy is an important design parameter in reaction kinetics and separation processes, making it a critical property to predict during process development. In previous research,…Roel J. Leenhouts, Nathan Morgan, Emad Al Ibrahim et al.·Dec 2, 2024SaveLearn
Influence of light, temperature, and iron oxidation state on the dissolution rate of combusted iron particles in oxalic acidIt is essential to control the dissolution rate of iron oxide particles for a prospective acidic iron electrowinning process. In this study, the combined influence of temperature (40-80C) and…M. Lausch, Y. Ruan, P. Brockmann et al.·Dec 2, 2024SaveLearn
Beyond quasi-particle self-consistent GW for molecules with vertex correctionsWe introduce the BSE@LBSE self-energy in the quasi-particle self-consistent GW (qsGW) framework (qsBSE@LBSE). Here, L is the two-particle…Arno Förster·Dec 2, 2024SaveLearn
Real-time tracking the energy flow in cluster formationWhile photodissociation of molecular systems has been extensively studied, the photoinduced formation of chemical bonds remains largely unexplored. Especially for larger aggregates, the electronic…Michael Stadlhofer, Bernhard Thaler, Pascal Heim et al.·Dec 2, 2024SaveLearn
Extending the atomic decomposition and many-body representation, a chemistry-motivated monomer-centered approach for machine learning potentialsMost widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these…Qi Yu, Ruitao Ma, Chen Qu et al.·Nov 30, 2024SaveLearn