X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
Michal Repisky, Stanislav Komorovsky, Lukas Konecny et al.
Chemical Physics papers — page 87
physics.chem-phBrowse archive
Effect of Protein Environment on the Shape Resonances of RNA Nucleobases: Insights From a Model System
Sneha Arora, Jishnu Narayanan S J, Idan Haritan et al.Understanding and improving transferability in machine-learned activation energy predictors
Joe Gilkes, Mark Storr, Reinhard J. Maurer et al.An evaluation of unconditional 3D molecular generation methods
Martin Buttenschoen, Yael Ziv, Garrett M. Morris et al.Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
Run R. Li, Stephen H. Yuwono, Marcus D. Liebenthal et al.A probabilistic approach to system-environment coupling
Mohammad Rahbar, Christopher J. SteinEnhanced Biogas Production via Anaerobic Co-Digestion of Slaughterhouse and Food Waste Using Ferric Oxide as a Sustainable Conductive Material
Michelle C. Almendrala, Kyle Adrienne T. Valenzuela, Steffany Marie Nina B. Santos et al.Rovibrational computation of H3+ with permutationally invariant Pekeris coordinates
Gustavo Avila, Edit MátyusReducing Weighted Ensemble Variance With Optimal Trajectory Management
Won Hee Ryu, John D. Russo, Mats S. Johnson et al.Effect of eccentric mixing parameters on chaotic characteristics and mixing time for viscous liquid based on sound decibels
Ronfgang Wang, Lijun Zhao, Yunshi YaoImperfect diffusion-controlled reactions on a torus and on a pair of balls
Denis S. GrebenkovSystematically improved potential energy surfaces via sinNN models and sparse grid sampling
Antoine AertsEgret-1: Pretrained Neural Network Potentials for Efficient and Accurate Bioorganic Simulation
Elias L. Mann, Corin C. Wagen, Jonathon E. Vandezande et al.Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data
Maximilian Stupp, P. S. KoutsourelakisAI-enhanced High Resolution Functional Imaging Reveals Trap States and Charge Carrier Recombination Pathways in Perovskite
Qi Shi, Tönu PulleritsQuantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer
Md Rejwan AliSimulating metal complex formation and dynamics in aqueous solutions: Insights into stability, mechanism, and rates of ligand exchange
Luca Sagresti, Luca Benedetti, Kenneth M. Merz et al.Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian
Alberto Barlini, Andrea Bianchi, Jan Haakon Melka-Trabski et al.Isomer-selective dissociation dynamics of 1,2-dibromoethene ionized by femtosecond-laser radiation
A. Mishra, J. Kim, S. K. Kim et al.Redox chemistry meets semiconductor defect physics
Jian Gu, Jun Huang, Jun ChengThin-wall Single-crystal Gold Nanoelectrodes towards Advanced Chemical Probing and Imaging
Milad Sabzehparvar, Fatemeh Kiani, Germán García Martínez et al.Probing plexciton dynamics with higher-order spectroscopy
Simon Büttner, Luca Nils Philipp, Julian Lüttig et al.Relativistic Two-Electron Contributions within Exact Two-Component Theory
Xubo Wang, Chaoqun Zhang, Junzi Liu et al.Does chemistry need more physics ?
Trond SaueMolecular Similarity in Machine Learning of Energies in Chemical Reaction Networks
Stefan Gugler, Markus Reiher