Unified Generative Modeling of 3D Molecules via Bayesian Flow NetworksAdvanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to…Yuxuan Song, Jingjing Gong, Yanru Qu et al.·Mar 17, 2024SaveLearn
A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of PyrazineRecent advancements in ultrashort and intense X-ray sources have enabled the utilisation of resonant inelastic X-ray scattering (RIXS) as a probing technique for monitoring photoinduced dynamics in…Antonia Freibert, David Mendive-Tapia, Oriol Vendrell et al.·Mar 16, 2024SaveLearn
The average bond-length of diatomic molecules in thermodynamical equilibrium depends on the volumeIn the framework of classical statistical mechanics and assuming the electronic ground-state Born-Oppenheimer approximation, we show in this work that a dependence of the equilibrium bond-length on…Pablo Echenique-Robba·Mar 16, 2024SaveLearn
Good rates from bad coordinates: the exponential average time-dependent rate approachOur ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state,…Nicodemo Mazzaferro, Subarna Sasmal, Pilar Cossio et al.·Mar 15, 2024SaveLearn
A Size-Consistent Multi-State Mapping Approach to Surface HoppingWe develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the…Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson·Mar 15, 2024SaveLearn
GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based NavigationThe exploration of molecular systems' potential energy surface is important for comprehending their complex behaviors, particularly through identifying various metastable states. However, the…Janghoon Ock, Parisa Mollaei, Amir Barati Farimani·Mar 15, 2024SaveLearn
Deep Geometry Handling and Fragment-wise Molecular 3D Graph GenerationMost earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods,…Odin Zhang, Yufei Huang, Shichen Cheng et al.·Mar 15, 2024SaveLearn
General-order open-shell coupled-cluster method with partial spin adaptation I: formulationsA general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor.…Cong Wang·Mar 15, 2024SaveLearn
Low-cost and Convenient Fabrication of Polymer Micro/Nanopores with the Needle Punching Process and Their Applications in Nanofluidic SensingSolid-state micro/nanopores play an important role in the sensing field because of their high stability and controllable size. Aiming at problems of complex processes and high costs in pore…Rui Liu, Zhe Liu, Jianfeng Li et al.·Mar 15, 2024SaveLearn
Classical and quantum light-induced non-adiabaticity in molecular systemsThe exchange of energy between electronic and nuclear motion is the origin of non-adiabaticity and plays an important role in many molecular phenomena and processes. Conical intersections (CIs) of…Csaba Fábri, András Csehi, Gábor J. Halász et al.·Mar 14, 2024SaveLearn
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approachesWithin the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the…L. Franco, I. A. Bonfil-Rivera, J. F. Huan Lew-Yee et al.·Mar 14, 2024SaveLearn
Stopping mass-selected alkaline-earth metal monofluoride beams of high energy via formation of unusually stable anionsDirect laser-coolability and a comparatively simple electronic structure render alkaline-earth metal monofluoride molecules versatile laboratories for precision tests of fundamental physics. In this…Konstantin Gaul, Ronald F. Garcia Ruiz, Robert Berger·Mar 14, 2024SaveLearn
Temperature and Tautomeric Effects in High-Resolution Oxygen 1s X-ray Photoelectron Spectroscopy of Purines and PyrimidinesPurines and pyrimidines, crucial building blocks in biological systems, have attracted significant interest across molecular physics, biochemistry, pharmacology, and chemistry. Extensive…Minrui Wei, Junxiang Zuo, Guangjun Tian et al.·Mar 14, 2024SaveLearn
Alternant Hydrocarbon Diradicals as Optically Addressable Molecular QubitsHigh-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been…Yong Rui Poh, Dmitry Morozov, Nathanael P. Kazmierczak et al.·Mar 14, 2024SaveLearn
Enhanced ClNO2 formation at the interface of sea-salt aerosolThe reactive uptake of N2O5 on sea-spray aerosol plays a key role in regulating NOx concentration in the troposphere. Despite numerous field and laboratory studies, a…Seokjin Moon, David T. Limmer·Mar 14, 2024SaveLearn
Robust Chemiresistive Behavior in Conductive Polymer/MOF CompositesMetal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive…Heejung Roh, Dong-Ha Kim, Yeongsu Cho et al.·Mar 13, 2024SaveLearn
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressureWater shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H2O and D2O, however with different temperature dependences for the two isotopes.…Greg A. Kimmel·Mar 13, 2024SaveLearn
Predicting long timescale kinetics under variable experimental conditions with Kinetica.jlPredicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large…Joe Gilkes, Mark Storr, Reinhard J. Maurer et al.·Mar 13, 2024SaveLearn
Optimizing Conical Intersections Without Explicit Use of Non-Adiabatic CouplingsWe present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods are based on the…Juan Sanz García, Rosa Maskri, Alexander Mitrushchenkov et al.·Mar 13, 2024SaveLearn
Multistep reversible excitation transfer in a multicomponent rigid solution: I. Calculation of steady-state and time-resolved fluorescence intensitiesPreviously obtained expressions describing the intensity of stationary fluorescence emitted by a multicomponent solution were significantly improved by using matrix calculus. Then, using a similar…Józef Kuśba·Mar 13, 2024SaveLearn
Towards the superlubricity of polymer-steel interfaces with ionic liquids and carbon nanotubesFrictional losses are responsible for significant energy waste in many practical applications, and superlubricity with a coefficient of friction lower than 0.01 is the goal of tribologists. In this…L. Wojciechowski, K. J. Kubiak, S. Boncel et al.·Mar 13, 2024SaveLearn
Multistep reversible excitation transfer in a multicomponent rigid solution: II. Modeling the dynamics of radiationless transfer as a time-resolved Markov chainTo determine the effect of nonradiative excitation energy transfer on the fluorescence of a rigid multicomponent solution, a new analytical method was developed by treating this transfer as a…Józef Kuśba·Mar 13, 2024SaveLearn
Vibronic correlations in molecular strong field dynamicsWe investigate ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules, and…Marie Labeye, Camille Lévêque, François Risoud et al.·Mar 12, 2024SaveLearn
Water Isotope Separation using Deep Learning and a Catalytically Active Ultrathin MembraneWater isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear…Jinu Jeong, Chenxing Liang, Narayana Aluru·Mar 11, 2024SaveLearn
Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CIThe task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical…Nicole M. Braunscheidel, Arnab Bachhar, Nicholas J. Mayhall·Mar 11, 2024SaveLearn