Mixed Polyanionic NaFe1.6V0.4(PO4)(SO4)2@CNT Cathode for Sodium-ion Batteries: Electrochemical Diffusion Kinetics and Distribution of Relaxation Time Analysis at Different TemperaturesWe report the electrochemical sodium-ion kiinetics and distribution of relaxation time (DRT) analysis of a newly designed mixed polyanionic NaFe1.6V0.4(PO4)(SO4)2@CNT…Jayashree Pati, Rajendra S. Dhaka·Apr 19, 2024SaveLearn
Stationary conditions for excited states: the surprising impact of density-driven correlationsTypical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and…Tim Gould·Apr 19, 2024SaveLearn
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES AlignmentMotivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge…Kaipeng Zeng, Bo yang, Xin Zhao et al.·Apr 19, 2024SaveLearn
Convergence Analysis of the Stochastic Resolution of Identity: Comparing Hutchinson to Hutch++ for the Second-Order Green's FunctionStochastic orbital techniques offer reduced computational scaling and memory requirements to describe ground and excited states at the cost of introducing controlled statistical errors. Such…Leopoldo Mejía, Sandeep Sharma, Roi Baer et al.·Apr 18, 2024SaveLearn
How Thick is the Air-Water Interface? -- A Direct Experimental Measurement of the Decay Length of the Interfacial Structural AnisotropyThe air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk,…Alexander P. Fellows, Álvaro Díaz Duque, Vasileios Balos et al.·Apr 18, 2024SaveLearn
Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited stateThe ultrafast relaxation dynamics of tetracene following UV excitation to a bright singlet state S6 has been studied with time-resolved photoelectron spectroscopy. With the help of high-level…Audrey Scognamiglio, Karin S. Thalmann, Sebastian Hartweg et al.·Apr 18, 2024SaveLearn
Diamond surfaces with lateral gradients for systematic optimization of surface chemistry for relaxometry -- A low pressure plasma-based approachDiamond is increasingly popular because of its unique material properties. Diamond defects called nitrogen vacancy (NV) centers allow measurements with unprecedented sensitivity. However, to achieve…Yuchen Tian, Ari R. Ortiz Moreno, Mayeul Chipaux et al.·Apr 18, 2024SaveLearn
Physics-informed active learning for accelerating quantum chemical simulationsQuantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is…Yi-Fan Hou, Lina Zhang, Quanhao Zhang et al.·Apr 18, 2024SaveLearn
Amino Acids Stabilizing Effect on Protein and Colloidal DispersionsDespite being used for decades as stabilizers, amino acids (AAs) remain mysterious components of many medical and biological formulations. Hypotheses on their role vary ranging from hydrotropic to…Ting Mao, Xufeng Xu, Pamina M. Winkler et al.·Apr 17, 2024SaveLearn
A Comparative Experimental and Theoretical Study on Doubly Differential Electron-Impact Ionization Cross Sections of PyrimidineTo provide a comprehensive data set for track structure-based simulations of radiation damage in DNA, doubly differential electron-impact ionization cross sections of pyrimidine, a building block of…M. Dinger, W. Y. Baek, H. Rabus·Apr 17, 2024SaveLearn
Kinetic network in Milestoning: Clustering, reduction, and transition path analysisWe present a reduction of Milestoning (ReM) algorithm to analyze the high-dimensional Milestoning kinetic network. The algorithm reduces the Milestoning network to low dimensions but preserves…Ru Wang, Xiaojun Ji, Hao Wang et al.·Apr 17, 2024SaveLearn
Farthest Point Sampling in Property Designated Chemical Feature Space as a General Strategy for Enhancing the Machine Learning Model Performance for Small Scale Chemical DatasetMachine learning model development in chemistry and materials science often grapples with the challenge of small scale, unbalanced labelled datasets, a common limitation in scientific experiments.…Yuze Liu, Xi Yu·Apr 17, 2024SaveLearn
Molecular relaxation by reverse diffusion with time step predictionMolecular relaxation, finding the equilibrium state of a non-equilibrium structure, is an essential component of computational chemistry to understand reactivity. Classical force field (FF) methods…Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller et al.·Apr 16, 2024SaveLearn
Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole momentsStrong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for molecular ensembles…Lucas Borges, Thomas Schnappinger, Markus Kowalewski·Apr 16, 2024SaveLearn
Capturing the Macroscopic Behaviour of Molecular Dynamics with Membership FunctionsMarkov processes serve as foundational models in many scientific disciplines, such as molecular dynamics, and their simulation forms a common basis for analysis. While simulations produce useful…Alexander Sikorski, Robert Julian Rabben, Surahit Chewle et al.·Apr 16, 2024SaveLearn
Time-Heterogeneity of the F\"orster Radius from Dipole Orientational Dynamics Impacts Single-Molecule FRET ExperimentsF\"orster resonance energy transfer (FRET) is a quantum mechanical phenomenon involving the non-radiative transfer of energy between coupled electric dipoles. Due to the strong dependence of FRET on…David Frost, Keisha Cook, Hugo Sanabria·Apr 15, 2024SaveLearn
Simulating Electron Transfer in a Molecular Triad within an Optical Cavity Using NISQ ComputersWe present a quantum algorithm based on the Tensor-Train Thermo-Field Dynamics (TT-TFD) method to simulate the open quantum system dynamics of intramolecular charge transfer modulated by an optical…Ningyi Lyu, Pouya Khazaei, Eitan Geva et al.·Apr 15, 2024SaveLearn
Strong coupling electron-photon dynamics: a real-time investigation of energy redistribution in molecular polaritonsWe analyze the real-time electron-photon dynamics in long-range polariton-mediated energy transfer using a real-time quantum electrodynamics coupled cluster (RT-QED-CC) model, which allows for…Matteo Castagnola, Marcus T. Lexander, Enrico Ronca et al.·Apr 15, 2024SaveLearn
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmarkQuantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional…Emiel Slootman, Igor Poltavsky, Ravindra Shinde et al.·Apr 15, 2024SaveLearn
Use of multigrids to reduce the cost of performing interpolative separable density fittingIn this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the…Kori E. Smyser, Alec White, Sandeep Sharma·Apr 14, 2024SaveLearn
Improved Optimization for the Neural-network Quantum States and Tests on the Chromium DimerThe advent of Neural-network Quantum States (NQS) has significantly advanced wave function ansatz research, sparking a resurgence in orbital space variational Monte Carlo (VMC) exploration. This work…Xiang Li, Jia-Cheng Huang, Guang-Ze Zhang et al.·Apr 14, 2024SaveLearn
A static quantum embedding scheme based on coupled cluster theoryWe develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the…Avijit Shee, Fabian M. Faulstich, Birgitta Whaley et al.·Apr 13, 2024SaveLearn
Energy Transfer Mechanism Under Incoherent Light Excitation in noisy Environments: Memory Effects in Efficiency ControlFluctuations in the energy gap and coupling constants in and between chromophores can play important role in the absorption and energy transfer across a collection of two level systems. In a noisy…Rajesh Dutta, Biman Bagchi·Apr 13, 2024SaveLearn
Leveraging Normalizing Flows for Orbital-Free Density Functional TheoryOrbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron…Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández·Apr 12, 2024SaveLearn
A Gaussian model of fluctuating membrane and its scattering propertiesA mathematical model is developed, to jointly analyze elastic and inelastic scattering data of fluctuating membranes within a single theoretical framework. The model builds on a non-homogeneously…Cedric J. Gommes, Purushottam S. Dubey, Andreas M. Stadler et al.·Apr 12, 2024SaveLearn