Variational path sampling of rare dynamical eventsThis article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a…Aditya N. Singh, Avishek Das, David T. Limmer·Feb 3, 2025SaveLearn
Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting SchemeThis work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and…Élodie Boutou, Juan Felipe Huan Lew-Yee, Jose Maria Mercero et al.·Feb 3, 2025SaveLearn
Derivation and thermodynamically consistent coupling of a Debye-H\"uckel type energy to a steric electrolyte model and application to the apparent molar volume and phase boundariesWe derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in…Wolfgang Dreyer, Rüdiger Müller·Feb 3, 2025SaveLearn
Electrochemical CO2 capture with pH-independent redox chemistryCapture of anthropogenic CO2 is critical for mitigating climate change, and reducing the energy cost is essential for wide-scale deployment. Solubility of inorganic carbon in aqueous solutions…Sang Cheol Kim, Marco Gigantino, John Holoubek et al.·Feb 3, 2025SaveLearn
Attention-Based Functional-Group Coarse-Graining: A Deep Learning Framework for Molecular Prediction and DesignMachine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient…Ming Han, Ge Sun, Juan J. de Pablo·Feb 2, 2025SaveLearn
Emamectin benzoate sensing using vivianenes (2D vivianites)The excessive application of pesticides, particularly the overreliance on insecticides for the protection of desirable crops from pests, has posed a significant threat to both ecological systems and…Surbhi Slathia, Bruno Ipaves, Raphael Benjamim de Oliveira et al.·Feb 2, 2025SaveLearn
Electronic Structure Theory with Molecular Point Group Symmetries on Quantum AnnealersQuantum computation has the potential to revolutionize quantum chemistry through major speedups to computation times and exponential reduction of computational resources. Here, we combine the…Joseph Desroches, Sijia S. Dong·Feb 1, 2025SaveLearn
Reactive path ensembles within nonequilibrium steady-statesThe modern theory of rare events is grounded in near equilibrium ideas, however many systems of modern interest are sufficiently far from equilibrium that traditional approaches do not apply. Using…Aditya N. Singh, David T. Limmer·Jan 31, 2025SaveLearn
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge EquilibrationGraph Neural Network (GNN) potentials relying on chemical locality offer near-quantum mechanical accuracy at significantly reduced computational costs. Message-passing GNNs model interactions beyond…Paul Fuchs, Michał Sanocki, Julija Zavadlav·Jan 31, 2025SaveLearn
Paper-based colorimetric sensor for detection of chloride anions in water using an epoxy-silver nanocompositeAn epoxy-silver nanocomposite printed on paper was prepared for colorimetric detection of chloride anions (Cl-) in aqueous solution. This paper-based sensor provides a promising platform with…Alfredo Franco, Celso Velásquez-Ordoñez, Miguel Ojeda-Martínez et al.·Jan 31, 2025SaveLearn
Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy LandscapeMany electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algorithm, the 1-RDM is…Nicolas Cartier, Klaas Giesbertz·Jan 31, 2025SaveLearn
Auxiliary-field quantum Monte Carlo method with seniority-zero trial wave functionWe present an approach that uses the doubly occupied configuration interaction (DOCI) wave function as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). DOCI is a…Yuichiro Yoshida, Luca Erhart, Takuma Murokoshi et al.·Jan 31, 2025SaveLearn
QMe14S, A Comprehensive and Efficient Spectral Dataset for Small Organic MoleculesDeveloping machine learning protocols for molecular simulations requires comprehensive and efficient datasets. Here we introduce the QMe14S dataset, comprising 186,102 small organic molecules…Mingzhi Yuan, Zihan Zou, Wei Hu·Jan 31, 2025SaveLearn
The quantum nature of ubiquitous vibrational features revealed for ethylene glycolVibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here…Apurba Nandi, Riccardo Conte, Priyanka Pandey et al.·Jan 31, 2025SaveLearn
Freeze-and-release direct optimization method for variational calculations of excited electronic statesVariational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to…Yorick L. A. Schmerwitz, Elli Selenius, Gianluca Levi·Jan 30, 2025SaveLearn
MetaWave: A Platform for Unified Implementation of Nonrelativistic and Relativistic WavefunctionsMetaWave is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is highly modular,…Ning Zhang, Qingpeng Wang, Wenjian Liu·Jan 30, 2025SaveLearn
Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster ApproachesAccurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure…Sylvia J. Bintrim, Kevin Carter-Fenk·Jan 30, 2025SaveLearn
Periodic Boundary Conditions for Bosonic Path Integral Molecular DynamicsWe develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral…Jacob Higer, Yotam M. Y. Feldman, Barak Hirshberg·Jan 29, 2025SaveLearn
Phase-Incremented, Steady-State Solution NMR: Maximizing Spectral Sensitivity Without Compromising ResolutionNMR acquisitions based on Ernst-angle excitations are widely used in analytical spectroscopy, as for over half a century they have been considered the optimal way for maximizing spectral sensitivity…Mark Shif, Yuval Zur, Adonis Lupulescu et al.·Jan 29, 2025SaveLearn
Equation-of-motion internally contracted multireference unitary coupled-cluster theoryThe accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we…Shuhang Li, Zijun Zhao, Francesco A. Evangelista·Jan 29, 2025SaveLearn
Bridging DNP and MAS NMR dipolar recoupling -- from static single crystal to spinning powdersSpin engineering of advanced pulse sequences has had a transformative impact on the development of nuclear magnetic resonance (NMR) spectroscopy, to an extending degree also electron paramagnetic…Jose P. Carvalho, Anders Bodholt Nielsen, Eniko Baligacs et al.·Jan 28, 2025SaveLearn
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT BenchmarksExcited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate…Jakub Širůček, Boris Le Guennic, Yann Damour et al.·Jan 28, 2025SaveLearn
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentialsExcited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational…Maximilian X. Tiefenbacher, Brigitta Bachmair, Cheng Giuseppe Chen et al.·Jan 28, 2025SaveLearn
Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous MaterialsThe theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of…Johannes K. Krondorfer, Christian W. Binder, Andreas W. Hauser·Jan 27, 2025SaveLearn
Diffusion of Water Molecules on the Surface of Silica Nanoparticles -- Insights from Nuclear Magnetic Resonance Relaxometry1H spin-lattice nuclear magnetic resonance (NMR) relaxation experiments have been performed for water dispersions of functionalized silica nanoparticles of diameters of 25 and 45 nm. The…Aleksandra Stankiewicz, Adam Kasparek, Elzbieta Masiewicz et al.·Jan 27, 2025SaveLearn