Publication
Two New CNEO Landmark Papers from Our Group in JCTC
Today marks the official issue publication of two additional landmark papers from our group in Journal of Chemical Theory and Computation. Constrained Nuclear-Electronic Orbital Theory for Quantum Computation — led by Hirschfelder postdoc Tanner Culpitt …
Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)
Constrained Nuclear-Electronic Orbital Theory for Quantum Computation
Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory
Finite-Temperature Double Proton Transfer in Formic Acid Dimer via Constrained Nuclear-Electronic Orbital Molecular Dynamics: Lower Barriers and Enhanced Rates from Nuclear Quantum Delocalization
New Publication: Reaction Rate Calculations with Quantum Nuclear Delocalization Effects Incorporated via the CNEO Framework
We are excited to share our latest research, titled Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects, which has just been published in Journal of Chemical Theory and Computation! 🎉 …