Fault-tolerant Quantum Chemical Calculations with Improved Machine-Learning ModelsEasy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem.…Kai Yuan, Shuai Zhou, Ning Li et al.·Jan 16, 2024SaveLearn
Molecular chirality quantification: Tools and benchmarksMolecular chirality has traditionally been viewed as a binary property where a molecule is classified as either chiral or achiral, yet in the recent decades mathematical methods for quantifying…Ethan Abraham, Abraham Nitzan·Jan 16, 2024SaveLearn
Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanoneComputer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. However, the ability…Jiří Suchan, Fangchun Liang, Andrew S. Durden et al.·Jan 16, 2024SaveLearn
A rigid bender study of the bending relaxation of H2O and D2O by collisions with ArThe bending relaxation of H2O and D2O by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor…Ricardo Manuel García-Vázquez, Lisán David Cabrera-González, Otoniel Denis- Alpizar et al.·Jan 15, 2024SaveLearn
Modelling Dynamic Limitations of Lithium Transport in Lithium-Sulfur BatteriesA common, yet unmodelled experimental phenomenon is explained first through the experimental data and then through modelling efforts. The phenomenon is a large, temporary loss in voltage during…Michael Cornish, Monica Marinescu, Dharshannan Sugunan·Jan 15, 2024SaveLearn
Photofragmentation of cyclobutanone at 200 nm: TD-DFT vs CASSCF electron diffractionTo simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation…Alberto Martín Santa Daría, Javier Hernández-Rodríguez, Lea M. Ibele et al.·Jan 15, 2024SaveLearn
Automatic Algorithm Switching for Accurate Quantum Chemical CalculationsQuantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum…Satoshi Imamura, Akihiko Kasagi, Eiji Yoshida·Jan 15, 2024SaveLearn
MesoHops: Size-invariant scaling calculations of multi-excitation open quantum systemsThe photoexcitation dynamics of molecular materials on the 10-100 nm length scale depend on complex interactions between the electronic and vibrational degrees of freedom, rendering exact…Brian Citty, Jacob K. Lynd, Tarun Gera et al.·Jan 15, 2024SaveLearn
AI-enhanced on-the-fly simulation of nonlinear time-resolved spectraTime-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear femtosecond signals…Sebastian V. Pios, Maxim F. Gelin, Arif Ullah et al.·Jan 15, 2024SaveLearn
Recent mathematical advances in coupled cluster theoryThis article presents an in-depth educational overview of the latest mathematical developments in coupled cluster (CC) theory, beginning with Schneider's seminal work from 2009 that introduced the…Fabian M. Faulstich·Jan 14, 2024SaveLearn
Robust Parahydrogen-Induced Polarization at High ConcentrationsParahydrogen-Induced Polarization (PHIP) is a potent technique for generating target molecules with high nuclear spin polarization. The PHIP process involves a chemical reaction between parahydrogen…Laurynas Dagys, Martin C. Korzeczek, Anna J. Parker et al.·Jan 14, 2024SaveLearn
Unveiling the hidden reaction kinetic network of carbon dioxide in supercritical aqueous solutionsDissolution of CO2 in water followed by the subsequent hydrolysis reactions is of great importance to the global carbon cycle, and carbon capture and storage. Despite enormous previous studies,…Chu Li, Yuan Yao, Ding Pan·Jan 13, 2024SaveLearn
Exact-factorization-based surface-hopping without velocity adjustmentWhile surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in…Lucien Dupuy, Anton Rikus, Neepa T. Maitra·Jan 12, 2024SaveLearn
A CASSCF/MRCI Trajectory Surface Hopping Simulation of the Photochemical Dynamics and the Gas Phase Ultrafast Electron Diffraction Patterns of CyclobutanoneWe present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space self-consistent field…Xincheng Miao, Kira Diemer, Roland Mitrić·Jan 12, 2024SaveLearn
Predicting The One-Particle Density Matrix With Machine LearningTwo of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like…S. Hazra, U. Patil, S. Sanvito·Jan 12, 2024SaveLearn
Generalized Distribution Function of Relaxation Times with the Davidson-Cole Model as a KernelIn this paper we propose a generalized distribution function of relaxation times (DFRT) considering the Davidson-Cole model as an elementary process instead of the standard Debye model. The…Anis Allagui, Ahmed Elwakil·Jan 12, 2024SaveLearn
A conservative and efficient model for grain boundaries of solid electrolytes in a continuum model for solid-state batteriesA formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold…Stephan Sinzig, Christoph P. Schmidt, Wolfgang A. Wall·Jan 12, 2024SaveLearn
On Supercapacitors Time-Domain Spectroscopy. C/R Characteristic SlopeA novel time-domain technique for supercapacitor characterization is developed, modeled numerically, and experimentally tested on a number of commercial supercapacitors. The method involves…Dmitry Valentinovich Agafonov, Arina Romanovna Kuznetsova, Mikhail Evgenievich Kompan et al.·Jan 12, 2024SaveLearn
Procedure for Obtaining the Analytical Distribution Function of Relaxation Times for the Analysis of Impedance Spectra using the Fox H-functionThe interpretation of electrochemical impedance spectroscopy data by fitting it to equivalent circuit models has been a standard method of analysis in electrochemistry. However, the inversion of the…Anis Allagui, Ahmed Elwakil·Jan 12, 2024SaveLearn
Accelerated Development of Multicomponent Alloys in Discrete Design Space Using Bayesian Multi-Objective OptimisationBayesian optimization (BO) protocol based on Active Learning (AL) principles has garnered significant attention due to its ability to optimize black-box objective functions efficiently. This…Osman Mamun, Markus Bause, Bhuiyan Shameem Mahmud Ebna Hai·Jan 11, 2024SaveLearn
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energiesIn this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description…Juliane H. Fuglsbjerg, Dániel Nagy, Hans Jørgen Aa. Jensen et al.·Jan 11, 2024SaveLearn
A new "gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computingA major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled…Zachary W. Windom, Daniel Claudino, Rodney J. Bartlett·Jan 11, 2024SaveLearn
Simulating critical anion chemistry with indirect excitonsWe study the effect of geometric constraints on the formation of indirect excitonic complexes with excess charge by considering the problem of two identical electrons moving in half-space subject to…Krzysztof Myśliwy, Krzysztof Jachymski·Jan 11, 2024SaveLearn
Synthesis of Polyglobalide by Enzymatic Ring Opening Polymerization Using Pressurized FluidsHere, the synthesis of polyglobalide (PGl) by enzymatic ring-opening polymerization (e-ROP) is investigated, using pressurized carbon dioxide (CO2), pressurized CO2 + dichloromethane (DCM), and…Camila Guindani, Wilfred A. G. Jaramillo, Graziâni Candiotto et al.·Jan 11, 2024SaveLearn
Vibrational Strong Coupling of Ro-Vibrational States of Gaseous N2O MoleculesThis letter demonstrates the formation of vibro-polaritonic states by strong coupling gaseous nitrous oxide molecules at room temperature. The ro-vibrational features of the molecule is utilized to…Akhila Kadyan, Jino George·Jan 11, 2024SaveLearn