activity
20022024
most citedAtomistic Simulations of Nanotube Fracture

977 citations · 3.2k across the 22 of their papers we have counts for

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physics.chem-ph2024

Manipulating Two-Photon Absorption of Molecules through Efficient Optimization of Entangled Light

Sajal Kumar Giri, George C. Schatz

We report how the unique temporal and spectral features of pulsed entangled photons from a parametric downconversion source can be utilized for manipulating electronic excitations…

physics.chem-ph2023★ 34 cited

Photodissociation of H on Ag and Au Nanoparticles: Effect of Size, and Plasmon versus Inter-Band Transitions on Threshold Intensities for Dissociation

Sajal Kumar Giri, George C. Schatz

This paper provides new insights concerning the simulation of plasmon driven chemical reactions using real-time TDDFT based on the tight-binding electronic structure code DFTB+, wi…

physics.chem-ph2020★ 699 cited

NWChem: Past, Present, and Future

E. Aprà, E. J. Bylaska, W. A. de Jong +111

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…

physics.chem-ph2019★ 10 cited

Entangled Photon Resonance Energy Transfer in Arbitrary Media

K. Nasiri Avanaki, George C. Schatz

Inspired by the unique nonclassical character of two-photon interactions induced by entangled photons, we develop a new comprehensive Förster-type formulation for entangled two-pho…

physics.chem-ph2009★ 52 cited

On the linear response and scattering of an interacting molecule-metal system

David J. Masiello, George C. Schatz

A many-body Green's function approach to the microscopic theory of plasmon-enhanced spectroscopy is presented within the context of localized surface-plasmon resonance spectroscopy…