Gregory Schenter

7PUBLICATIONS
30CO-AUTHORS
Computational chemistryReaction kinetics and dynamicsCondensed matter characterisation technique developmentMicrofluidics and nanofluidicsStatistical mechanics in chemistry
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Publications (7)

|Mar 09, 2021
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Thomas D Kühne, Marcella Iannuzzi, Mauro Del Ben

|Jul 17, 2020
Solvent reaction coordinate for an SN2 reaction.

Christian Leitold, Christopher J Mundy, Marcel D Baer

|Apr 10, 2020
Al27 NMR chemical shift of Al(OH)4 - calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems.

Ernesto Martinez-Baez, Rulin Feng, Carolyn I Pearce

|Jun 03, 2019
Effect of fine-tuning pore structures on the dynamics of confined water.

A I Kolesnikov, L M Anovitz, F C Hawthorne

|Apr 08, 2019
PageRank as a collective variable to study complex chemical transformations and their energy landscapes.

Tiecheng Zhou, Ernesto Martinez-Baez, Gregory Schenter

|Oct 04, 2018
Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na.

M Galib, G K Schenter, C J Mundy

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Frequent Collaborators

3 joint publications

Christopher J Mundy

2 joint publications

Ernesto Martinez-Baez

2 joint publications

Aurora E Clark

1 joint publications

N Govind