Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum …
Nuclear quantum effects play a crucial role in many chemical and biological systems
involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this …
involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this …
Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods
Vibrational spectroscopy is widely used to gain insights into structural and dynamic
properties of chemical, biological, and materials systems. Thus, an efficient and accurate …
properties of chemical, biological, and materials systems. Thus, an efficient and accurate …
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods
Proton transfer is crucial in various chemical and biological processes. Because of
significant nuclear quantum effects, accurate and efficient description of proton transfer …
significant nuclear quantum effects, accurate and efficient description of proton transfer …
Constrained nuclear-electronic orbital density functional theory with a dielectric continuum solvent model
X Xu - The Journal of Physical Chemistry A, 2023 - ACS Publications
Solvent effects are crucial for simulating chemical and biological processes in solutions. The
continuum solvation model is widely used for incorporating solvent effects with different …
continuum solvation model is widely used for incorporating solvent effects with different …
Incorporating nuclear quantum effects in molecular dynamics with a constrained minimized energy surface
The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics
(MD) simulations remains a significant challenge. Recently, we combined constrained …
(MD) simulations remains a significant challenge. Recently, we combined constrained …
Calculating vibrational excited state absorptions with excited state constrained minimized energy surfaces
The modeling and interpretation of vibrational spectra are crucial for studying reaction
dynamics using vibrational spectroscopy. Most prior theoretical developments focused on …
dynamics using vibrational spectroscopy. Most prior theoretical developments focused on …
Where is the Hidden Intramolecular H-bonding Vibrational Signal in Proline?
J Langford, Y Zhang, Z Chen, Y Yang - 2023 - chemrxiv.org
The frequency of the hydrogen bonded OH stretch vibration in proline has sparked
controversy. Employing constrained nuclear electronic orbital methods developed by our …
controversy. Employing constrained nuclear electronic orbital methods developed by our …
Nucleus–electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization
We present a novel theory and implementation for computing coupled electronic and
quantal nuclear subsystems on a single potential energy surface, moving beyond the …
quantal nuclear subsystems on a single potential energy surface, moving beyond the …
Where is the Hidden Intramolecular H-bonding Vibrational Signal in the Proline Matrix IR Spectrum?
J Langford, Y Zhang, Z Chen, Y Yang - 2024 - chemrxiv.org
The assignment of the hydrogen bonded OH stretch vibration in the proline matrix IR
spectrum has sparked controversy. Employing constrained nuclear electronic orbital …
spectrum has sparked controversy. Employing constrained nuclear electronic orbital …
Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated
X Zhao, Z Chen, Y Yang - 2024 - chemrxiv.org
The hybrid quantum mechanics/molecular mechanics (QM/MM) approach, which combines
the accuracy of quantum mechanical (QM) methods with the efficiency of molecular …
the accuracy of quantum mechanical (QM) methods with the efficiency of molecular …