1.5k citations · 5.9k across the 84 of their papers we have counts for
6 papers · 1 filter
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
J. P. Heindel, L. Kim, M. Head-Gordon +1
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous sol…
The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
Justin J. Talbot, Thomas P. Cheshire, Stephen J. Cotton +2
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetime…
Spin parameter optimization for spin-polarized extended tight-binding methods
Siyavash Moradi, Rebecca Tomann, Josie Hendrix +2
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulati…
Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L- Edges
Andrew D. Ross, Diptarka Hait, Valeriu Scutelnic +3
X-ray Transient Absorption Spectroscopy near the carbon K-edge (1s, 285 eV) and chlorine L edges (2p, 200 eV) is used to study the nuclear dynamics of CCl…
A static quantum embedding scheme based on coupled cluster theory
Avijit Shee, Fabian M. Faulstich, Birgitta Whaley +2
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To r…
The Staggered Mesh Method: Accurate Exact Exchange towards the Thermodynamic Limit for Solids
Stephen Jon Quiton, Hamlin Wu, Xin Xing +2
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We de…