An orthogonal electronic state view on charge delocalization and transfer
Sarai Dery Folkestad, Ida-Marie Høyvik
Chemical Physics papers — page 66
physics.chem-phBrowse archive
Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
Chongxiao Zhao, Chenyang Li, Wenjie DouA large language model system for the field of chemical engineering technology
Heng Zhang, Jibin Zhou, Feiyang Xu et al.Anomalous Magnetoresistance beyond the Julli\`ere Model for Spin Selectivity in Chiral Molecules
Tian-Yi Zhang, Yue Mao, Peng-Yi Liu et al.Exponential convergence of the local diabatic representation for nonadiabatic models
Mo Sha, Bing GuA computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency
João V. M. Pimentel, Vladimir A. MandelshtamAnalysis of fourth-, fifth-, and infinite-order triple excitations in unitary coupled cluster theory
Zachary W. Windom, Daniel ClaudinoTracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy
Lina Fransén, Benjamin Roux, Sonia Coriani et al.Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations
Sameer Saurav, Debjit Das, Ramsha Javed et al.Modelling and Simulation of an Alkaline Ni/Zn Cell
Felix K. Schwab, Britta Doppl, Niklas J. Herrmann et al.Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz
Zhecun Shi, Huiqiang Zhou, Lei Huang et al.Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
Igor Vorotnikov, Fedor Romashov, Nikita Rybin et al.Multi-Spectroscopic Method to Quantify Rapid Decomposition of an Organophosphate Simulant Using Reactive Materials as a Function of Metal Powder Chemistry and Temperature
Preetom Borah, Elif Irem Senyurt, Rohit Berlia et al.The MolecularWeb Universe: Web-Based, Immersive, Multiuser Molecular Graphics And Modeling, for Education and Work in Chemistry, Structural Biology, and Materials Sciences
Luciano A. AbriataSpin-to-charge conversion driven by inverse chiral-induced spin selectivity
Tian-Yi Zhang, Peng-Yi Liu, Ai-Min Guo et al.Spin-to-charge conversion modulated by chiral molecules
Peng-Yi Liu, Tian-Yi Zhang, Ai-Min Guo et al.Dynamical theory of chiral-induced spin selectivity in electron donor-chiral molecule-acceptor systems
Tian-Yi Zhang, Yue Mao, Ai-Min Guo et al.Dynamical simulation of chiral induced spin-polarization and magnetization
Peng-Yi Liu, Tian-Yi Zhang, Qing-Feng SunExcitonic description of singlet fission beyond dimer model : a matrix product state approach
Supriyo Santra, Amartya Bose, Debashree GhoshWaveMixings.jl: a Julia package for performing on-the-fly time-resolved nonlinear electronic spectra from quasi-classical trajectories
Luis Vasquez, Sebastian Pios, Lipeng Chen et al.Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning
Anbu Selvam Venkatachalam, Loren Greenman, Joshua Stallbaumer et al.A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking
Kamal Majee, Ján Šimunek, Jozef Noga et al.Physics-informed machine learning for combustion: A review
Jiahao Wu, Xutun Wang, Guihua Zhang et al.Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods
Kushantha P. K. Withanage, Jesús Pedroza-Montero, M. F. Islam et al.Electrode Potential Dependent Differential Capacitance in Electrocatalysis: a Novel, Ab Initio Computational Approach
Márton Guba, Tibor Höltzl