Biochemistry and theory of proton-coupled electron transfer
Through incremental change, Nature reworks and repurposes its functional machinery. In
this way, proteins that photochemically repair DNA by moving protons and electrons have a …
this way, proteins that photochemically repair DNA by moving protons and electrons have a …
Graph-theoretic molecular fragmentation for potential surfaces leads naturally to a tensor network form and allows accurate and efficient quantum nuclear dynamics
Molecular fragmentation methods have revolutionized quantum chemistry. Here, we use a
graph-theoretically generated molecular fragmentation method, to obtain accurate and …
graph-theoretically generated molecular fragmentation method, to obtain accurate and …
Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics
We provide an approach to sample rare events during classical ab initio molecular dynamics
and quantum wavepacket dynamics. For classical AIMD, a set of fictitious degrees of …
and quantum wavepacket dynamics. For classical AIMD, a set of fictitious degrees of …
Graph-theory-based molecular fragmentation for efficient and accurate potential surface calculations in multiple dimensions
We present a multitopology molecular fragmentation approach, based on graph theory, to
calculate multidimensional potential energy surfaces in agreement with post-Hartree–Fock …
calculate multidimensional potential energy surfaces in agreement with post-Hartree–Fock …
6 semiclassical bohmian dynamics
Quantum mechanics lies at the heart of chemistry. It is impossible to understand the structure
of the Periodic Table, chemical bonding patterns, free energies of chemical reactions …
of the Periodic Table, chemical bonding patterns, free energies of chemical reactions …
Hydrogen tunneling in an enzyme active site: A quantum wavepacket dynamical perspective
We study the hydrogen tunneling problem in a model system that represents the active site
of the biological enzyme, soybean lipoxygenase-1. Toward this, we utilize quantum …
of the biological enzyme, soybean lipoxygenase-1. Toward this, we utilize quantum …
Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: Case study of the proton-bound …
X Li, DT Moore, SS Iyengar - The Journal of chemical physics, 2008 - pubs.aip.org
We have used finite temperature ab initio molecular dynamics simulations in conjunction
with computation of critical quantum nuclear effects to probe the differences between single …
with computation of critical quantum nuclear effects to probe the differences between single …
Quantum wavepacket ab initio molecular dynamics: An approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects
I Sumner, SS Iyengar - The Journal of Physical Chemistry A, 2007 - ACS Publications
We have introduced a computational methodology to study vibrational spectroscopy in
clusters inclusive of critical nuclear quantum effects. This approach is based on the recently …
clusters inclusive of critical nuclear quantum effects. This approach is based on the recently …
Fragment-based electronic structure for potential energy surfaces using a superposition of fragmentation topologies
We present a new approach for adaptive molecular fragmentation. Here multiple
fragmentation protocols, or fragmentation topologies, are combined to efficiently and …
fragmentation protocols, or fragmentation topologies, are combined to efficiently and …
Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster
X Li, J Oomens, JR Eyler, DT Moore… - The Journal of chemical …, 2010 - pubs.aip.org
We investigate and analyze the vibrational properties, including hydrogen/deuterium isotope
effects, in a fundamental organic hydrogen bonded system using multiple experimental …
effects, in a fundamental organic hydrogen bonded system using multiple experimental …