Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries
- Kanav Setia
- Richard Chen
- et al.
- 2020
- JCTC
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25 results at JCTC
Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations
- Breanndan O. Conchuir
- Kirk Gardner
- et al.
- 2020
- JCTC
Gauge Fixing for Heat-Transport Simulations
- Aris Marcolongo
- Loris Ercole
- et al.
- 2020
- JCTC
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- JCTC
Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: Size, chirality, and coverage effects
- Jaap M H. Kroes
- Fabio Pietrucci
- et al.
- 2014
- JCTC
Path integral coarse-graining replica exchange method for enhanced sampling
- Yuxing Peng
- Zhen Cao
- et al.
- 2014
- JCTC
Crown graphene nanomeshes: Highly stable chelation-doped semiconducting materials
- Ahmed A. Maarouf
- Razvan A. Nistor
- et al.
- 2013
- JCTC
Regularizing binding energy distributions and the hydration free energy of protein cytochrome C from all-atom simulations
- Valéry Weber
- D. Asthagiri
- 2012
- JCTC
On the use of experimental observations to bias simulated ensembles
- Jed W. Pitera
- John D. Chodera
- 2012
- JCTC
Reaction dynamics of atp hydrolysis in actin determined by ab initio molecular dynamics simulations
- Holly Freedman
- Teodoro Laino
- et al.
- 2012
- JCTC