4.5k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Virginia TechUS345 papers
- University of CincinnatiUS291 papers
- University of Hawaii SystemUS284 papers
- Technical University of MunichDE272 papers
- University of Hawaiʻi at MānoaUS271 papers
- Karlsruhe Institute of TechnologyDE270 papers
- Chinese Academy of SciencesCN265 papers
- High Energy Accelerator Research OrganizationJP265 papers
- Max Planck Institute for PhysicsDE265 papers
- Charles UniversityCZ262 papers
- Korea Institute of Science & Technology InformationKR259 papers
- Indian Institute of Technology MadrasIN257 papers
9 papers · 2 filters
NMR chemical shift of from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems
Ernesto Martinez-Baez, Rulin Feng, Carolyn I. Pearce +2
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte…
Reversible structural transformations in supercooled water from 135 to 245 K
Loni Kringle, Wyatt A. Thornley, Bruce D. Kay +1
Water has many anomalous properties compared to "simple" liquids, and these anomalies are typically enhanced in supercooled water. While numerous models have been proposed, includi…
Green's Function Coupled Cluster Simulation of the Near-valence Ionizations of DNA-fragments
Bo Peng, Karol Kowalski, Ajay Panyala +1
Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation, and the exploration of the potential a…
A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics
Edoardo Aprà, Ashish Bhattarai, Eric Baxter +3
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate…
Investigating the Role of Non-Covalent Interactions in Conformation and Assembly of Triazine-Based Sequence-Defined Polymers
Surl-Hee Ahn, Jay W. Grate, Eric F. Darve
Grate and co-workers at Pacific Northwest National Laboratory recently developed high information content triazine-based sequence-defined polymers that are robust by not having hyd…
Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory
Yu Zhang, Uwe Bergmann, Robert W. Schoenlein +2
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now bec…
A New Approach For Learning Coarse-Grained Potentials with Application to Immiscible Fluids
Peiyuan Gao, Xiu Yang, Alexandre M. Tartakovsky
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are…
MARTINI-based Coarse-grained Model for Poly(alpha-peptoid)s
Peiyuan Gao, Alex Tartakovsky
In this paper, we present a new coarse-grained (CG) model for poly (alpha-peptoid)s that is compatible with the MARTINI CG FF. In the proposed model, CG poly (alpha-peptoid) is com…
Taking the Plunge: Nanoscale Chemical Imaging of Functionalized Gold Triangles in H2O via TERS
Ashish Bhattarai, Alan G. Joly, Andrey Krayev +1
We demonstrate fast (0.25 s/pixel) nanoscale chemical imaging in aqueous solution via tip-enhanced Raman scattering (TERS), with sub-15 nm spatial resolution. The substrate consist…