Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments
Mario Piris
Chemical Physics papers — page 160
physics.chem-phBrowse archive
Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory
Sabine Käfer, Niklas Niemeyer, Johannes Tölle et al.Frozen natural orbitals for the state-averaged driven similarity renormalization group
Chenyang Li, Shuxian Mao, Renke Huang et al.Tuning Interfacial Water Friction through Moir\'e Twist
Chenxing Liang, Narayana R AluruDe novo Design of Polymer Electrolytes with High Conductivity using GPT-based and Diffusion-based Generative Models
Zhenze Yang, Weike Ye, Xiangyun Lei et al.Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study
Sydney A. Shavalier, J. Daniel GezelterOptimized Multifidelity Machine Learning for Quantum Chemistry
Vivin Vinod, Ulrich Kleinekathöfer, Peter ZaspelAvoiding matrix exponentials for large transition rate matrices
Pedro Pessoa, Max Schweiger, Steve PresseEnhancing the Electron Pair Approximation with Measurements on Trapped Ion Quantum Computers
Luning Zhao, Joshua Goings, Qingfeng Wang et al.Dual-comb Spectroscopy of Ammonia Formation in Non-thermal Plasmas
Ibrahim Sadiek, Adam J. Fleisher, Jakob Hayden et al.The ground-state potential and dipole moment of carbon monoxide: contributions from electronic correlation, relativistic effects, QED, adiabatic, and non-adiabatic corrections
D. P. Usov, Y. S. Kozhedub, V. V. Meshkov et al.The Alchemical Integral Transform revisited
Simon León Krug, O. Anatole von LilienfeldCoherent state switching using vibrational polaritons in an asymmetric double-well potential
Loïse Attal, Florent Calvo, Cyril Falvo et al.Nano-ARPES investigation of twisted bilayer tungsten disulfide
Giovanna Feraco, Oreste De Luca, Przemysław Przybysz et al.A Self-Improvable Polymer Discovery Framework Based on Conditional Generative Model
Arash Khajeh, Xiangyun Lei, Weike Ye et al.Optimizing CO2 Capture in Pressure Swing Adsorption Units: A Deep Neural Network Approach with Optimality Evaluation and Operating Maps for Decision-Making
Carine Menezes Rebello, Idelfonso B. R. NogueiraModeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
Loïse Attal, Cyril Falvo, Florent Calvo et al.Extracting vibrational anharmonicities from short driven molecular dynamics trajectories
Pascal Parneix, Romain Maupin, Loïse Attal et al.Exciton dynamics from the mapping approach to surface hopping: Comparison with F\"orster and Redfield theories
Johan E. Runeson, Thomas P. Fay, David E. ManolopoulosA novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
Tommaso Nottoli, Jürgen Gauss, Filippo LippariniHydrogel modified evaporation interface for highly stable membrane distillation
Yanni Ma, Zehua Yu, Xifan Fu et al.Positron annihilation and binding in aromatic and other ring molecules
E. Arthur-Baidoo, J. R. Danielson, C. M. Surko et al.Conductivity of concentrated salt solutions
Olga I Vinogradova, Elena F SilkinaMixed Quantum/Classical Theory (MQCT) Approach to the Dynamics of Molecule-Molecule Collisions in Complex Systems
Carolin Joy, Bikramaditya Mandal, Dulat Bostan et al.Sparse Full Configuration Interaction
Lijun Wang