Publication
Assessing Constrained Nuclear−Electronic Orbital Theory for the Floppy CH5+ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra
The constrained nuclear–electronic orbital (CNEO) framework for nuclear quantum effects in quantum chemistry and molecular simulations
Our CNEO Perspective Published: Seven Years of Progress and Future Directions
We are happy to share that our Perspective article, “The constrained nuclear–electronic orbital (CNEO) framework for nuclear quantum effects in quantum chemistry and molecular simulations,” has been published in APL Computational Physics. This Perspective reviews …
Analytic polarizability and vibrational Raman spectra from constrained nuclear-electronic orbital density functional theory
Characterizing Infrared Spectra of OH–·(H2O)2 and OH–·(H2O)3 with Constrained Nuclear-Electronic Orbital Molecular Dynamics
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 …