Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole--2-Particle Excitations and Three-Body Clusters
Tamoghna Mukhopadhyay, Madhubani Mukherjee, Karthik Gururangan et al.
Chemical Physics papers — page 64
physics.chem-phBrowse archive
Vibrational Fingerprints of Strained Polymers: A Spectroscopic Pathway to Mechanical State Prediction
Julian Konrad, Janina Mittelhaus, David M. Wilkins et al.Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
Ivan Tambovtsev, Hannes JónssonThe Quantum Method of Planes -- Local Pressure Definitions for Machine Learning Potentials
E. R. SmithExcimer-Suppressed and Oxygen-Tolerant Photophysics of 'Arm-like' Substituted Pyrene Derivatives
Wenlong Li, Stephen Awuku, Jenna N. Merk et al.Low-energy proton impact dynamics on hydrocarbons: Dependence on kinetic energy and incident site
Misa Viveiros, Roy Lau, Samuel S. Taylor et al.Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
Eric C. -Y. Yuan, Teresa Head-GordonFrozen Natural Orbitals based Equation-of-motion coupled-cluster singles, doubles and triples for Ionized, Double-Ionized, Electron Attached and Two-Electron Attached states
Manisha, Prashant Uday ManoharResolving the Body-Order Paradox of Machine Learning Interatomic Potentials
Sanggyu Chong, Tong Jiang, Michelangelo Domina et al.Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
Sohang Kundu, Diana Chamaki, Hong-Zhou Ye et al.Using molecular dynamics to investigate the driving force for graphene auto-kirigami
Charlie M. Rawlins, Gareth A. TribelloModelling Carbon Coated Silicon Anodes for Lithium-Ion Batteries and the Influence of Contact Area on Rate Performance
D Sugunan, Y Jiang, J Guo et al.A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
Jonas Greiner, Ida-Marie Høyvik, Susi Lehtola et al.Motional representation; the ability to predict odor characters using molecular vibrations
Yuki Harada, Shuichi Maeda, Junwei Shen et al.Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layer
Xiaoyu Wang, Junmin Chen, Zezhu Zeng et al.Evolution of surfactant-free 'pristine' emulsions
Andrei Dukhin, Renliang Xu, Darrell VelegolExact mid-IR quantum vibrational spectra of neutral water clusters
Henry K. Tran, Timothy C. BerkelbachFormalizing dimensional analysis using the Lean theorem prover
Maxwell P. Bobbin, Colin Jones, John Velkey et al.Attosecond-resolved probing of recolliding electron wave packets in liquids and aqueous solutions
Angana Mondal, Nicolas Tancogne-Dejean, George Trenins et al.Pressure dependent structure of neat liquid methanol, CH3OH: molecular dynamics simulations with various united atom type potentials
Imre Bakó, László Pusztai, Orest PizioExtension of the Jordan-Wigner mapping to nonorthogonal spin orbitals for quantum computing application to valence bond approaches
Alessia Marruzzo, Mosè Casalegno, Piero Macchi et al.Oxygen vacancy formation in ZnSeTe blue quantum dot light-emitting diodes
Shaun Tan, Sujin Park, Seung-Gu Choi et al.Atomic Radial Correlation Energy Density Components
Ibrahim E. Awad, Abd Al-Aziz A. Abu-Saleh, Gurleen Cheema et al.Swarm Intelligence for Chemical Reaction Optimisation
Rémi Schlama, Joshua W. Sin, Ryan P. Burwood et al.Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
JingChun Wang, Meenu Upadhyay, Eric D. Boittier et al.