Enhanced ammonia electro-oxidation reaction on platinum-iron oxide catalyst assisted by MagnetoElectroCatalysisAmmonia poses significant environmental challenges due to its role in water pollution, contributing to eutrophication and several detrimental environmental and ecological issues. Addressing the…Caio Machado Fernandes, Eduardo M. Rodrigues, Odivaldo C. Alves et al.·May 19, 2025SaveLearn
Magnetic field-enhanced two-electron oxygen reduction reaction using CeMnCo nanoparticles supported on different carbonaceous matricesThe current study illustrates the successful synthesis of Ce1.0Mn0.9Co0.1 nanoparticles, characterized through XRD, EPR, magnetization curves, and TEM/HRTEM/EDX analyses. These…Caio Machado Fernandes, Joao Paulo C. Moura, Aline B. Trench et al.·May 19, 2025SaveLearn
Real-time dynamics with bead-Fourier path integrals I: Bead-Fourier CMDDeveloping new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many…Nathan London, Mohammad R. Momeni·May 19, 2025SaveLearn
Effect of Plasma Treatment on the Spontaneous Formation and Morphology of Surface Nanobubbles on SiliconThe formation of gaseous, spherical cap-shaped domains (so-called "surface nanobubbles") at the solid-liquid interface is a topic of fundamental interest due to the possible effects of nanobubbles on…Anayet Ullah Siddique, Roseanne Warren·May 19, 2025SaveLearn
Magnetic field-enhanced oxygen reduction reaction for electrochemical hydrogen peroxide production with different cerium oxide nanostructuresWe investigated cerium oxide nanoparticles of various morphologies (nanosheets, nanocubes, and nanoparticles) supported on carbon Vulcan XC-72 for the two-electron oxygen reduction reaction (ORR). It…Caio Machado Fernandes, Aila O. Santos, Vanessa S. Antonin et al.·May 19, 2025SaveLearn
Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search AlgorithmsRigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for…Rohit Goswami·May 19, 2025SaveLearn
The Enduring Relevance of Semiempirical Quantum MechanicsThe development of semiempirical models to simplify quantum mechanical descriptions of atomistic systems is a practice that started soon after the discovery of quantum mechanics and continues to the…Jonathan E. Moussa·May 19, 2025SaveLearn
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic ApplicationsOne of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with…Shreya Verma, Abhishek Mitra, Qiaohong Wang et al.·May 19, 2025SaveLearn
Mixed Quantum-Classical Methods for Polaron Spectral FunctionsIn this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spectral function of a…Haimi Nguyen, Arkajit Mandal, Ankit Mahajan et al.·May 19, 2025SaveLearn
The Importance of Layer-Dependent Molecular Twisting for the Structural Anisotropy of Interfacial WaterThe unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules…Alexander P. Fellows, Louis Lehmann, Álvaro Díaz Duque et al.·May 19, 2025SaveLearn
Experimental and theoretical investigation on N2 pressure-induced coefficients of the lowest rotational transitions of HCNWe present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN.…Francesca Tonolo, Hubert Jóźwiak, Luca Bizzocchi et al.·May 19, 2025SaveLearn
An improved guess for the variational calculation of charge-transfer excitations in large systemsCharge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function…Nicola Bogo, Zeyi Zhang, Martin Head-Gordon et al.·May 19, 2025SaveLearn
Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular ReactionsThe task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism…Rohit Goswami, Maxim Masterov, Satish Kamath et al.·May 18, 2025SaveLearn
HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic PotentialsTransition state (TS) characterization is central to computational reaction modeling, yet conventional approaches depend on expensive density functional theory (DFT) calculations, limiting their…Taoyong Cui, Yunhong Han, Haojun Jia et al.·May 18, 2025SaveLearn
Spin manipulation and nuclear polarization enhancement in particle beams with static magnetic fieldsA theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework…Chrysovalantis S. Kannis, Ralf Engels, Tarek El-Kordy et al.·May 18, 2025SaveLearn
Coherent Spectroscopic Probes of Topology: A Velocity-Gauge PerspectiveWe present a velocity-gauge formalism for computing nonlinear current response functions in periodic systems and apply it to the Su-Schrieffer-Heeger (SSH) model as a minimal topological testbed. By…Eric R Bittner, Carlos Silva-Acuna·May 16, 2025SaveLearn
Dimensionality-dependent electronic and vibrational dynamics in low-dimensional organic-inorganic tin halidesPhoto-induced dynamics of electronic processes in materials are driven by the coupling between electronic and nuclear degrees of freedom. Here we construct 1D and 2D organic-inorganic tin halides to…Yanmei He, Xinyi Cai, Rafael B. Araujo et al.·May 16, 2025SaveLearn
Second roton feature in the strongly coupled electron liquidWe present extensive ab initio path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, $2≤…Thomas M. Chuna, Jan Vorberger, Panagiotis Tolias et al.·May 16, 2025SaveLearn
A Direct Diabatic States Construction Method with Consistent Orbitals for Valence and Rydberg StatesThis work presents a novel methodology termed Direct Diabatic States Construction (DDSC), which integrates fragment wavefunctions into an anti-symmetric wavefunction for the entire system. Using a…Jiamin Jin, Zexing Qu, Chungen Liu·May 16, 2025SaveLearn
Topological Quantum Molecular DynamicsWe develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic…Yujuan Xie, Ruoxi Liu, Bing Gu·May 16, 2025SaveLearn
Nonlocal dielectric properties of water: the role of electronic delocalisationThe nonlocal dielectric properties of liquid water are studied in the context of ab initio molecular dynamics simulations based on density functional theory. We calculate the dielectric…Darka Labavić, Florian N. Brünig, Roland R. Netz et al.·May 16, 2025SaveLearn
Structure and dynamics of ionic liquids under shear flowWe investigate the intrinsic behavior of ionic liquids under shear flow, using a coarse-grained model of C4mim-PF6 as a prototypical example. The importance of long-ranged electrostatics is assessed…Abbas Gholami, Sebastian Kloth, Zhen-Hao Xu et al.·May 16, 2025SaveLearn
Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density OperatorsWe present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the…Jacob Pedersen, Bendik Støa Sannes, Ida-Marie Høyvik·May 16, 2025SaveLearn
Magnetically Coupled Circuits to Capture Dynamics of Ionic Transport in NanoporesIonic transport within charged nanopores is commonly represented by resistor-capacitor transmission line circuits, where charging electrical double layers are modeled as capacitors, and the…Filipe Henrique, Ankur Gupta·May 16, 2025SaveLearn
Weighted Active Space Protocol for Multireference Machine-Learned PotentialsMultireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant…Aniruddha Seal, Simone Perego, Matthew R. Hennefarth et al.·May 15, 2025SaveLearn