Cofer-Shabica DV - Search Results

1

Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti⁺ + CH₃OH.

DeRosa JR, Subotnik JE, Pei Z, Shao Y, Shuman NS, Ard SG, Viggiano AA, Cofer-Shabica DV. DeRosa JR, et al. Among authors: cofer shabica dv. J Phys Chem A. 2025 Jan 5. doi: 10.1021/acs.jpca.4c06834. Online ahead of print. J Phys Chem A. 2025. PMID: 39757477

2

To guess or not to guess excited state amplitudes during optimization and dynamics.

Cofer-Shabica DV, Athavale V, Subotnik JE. Cofer-Shabica DV, et al. J Chem Phys. 2023 Sep 28;159(12):121101. doi: 10.1063/5.0163571. J Chem Phys. 2023. PMID: 38127368

3

Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare-Event Nonadiabatic Transitions in the Condensed Phase.

Coffman AJ, Jin Z, Chen J, Subotnik JE, Cofer-Shabica DV. Coffman AJ, et al. Among authors: cofer shabica dv. J Chem Theory Comput. 2023 Oct 24;19(20):7136-7150. doi: 10.1021/acs.jctc.3c00276. Epub 2023 Oct 9. J Chem Theory Comput. 2023. PMID: 37811904

4

Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase.

Menger MFSJ, Ou Q, Shao Y, Faraji S, Subotnik JE, Cofer-Shabica DV. Menger MFSJ, et al. Among authors: cofer shabica dv. J Phys Chem A. 2023 Oct 12;127(40):8427-8436. doi: 10.1021/acs.jpca.3c03546. Epub 2023 Oct 2. J Phys Chem A. 2023. PMID: 37782887

5

M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.

Witek J, Heindel JP, Guan X, Leven I, Hao H, Naullage P, LaCour A, Sami S, Menger MFSJ, Cofer-Shabica DV, Berquist E, Faraji S, Epifanovsky E, Head-Gordon T. Witek J, et al. Among authors: cofer shabica dv. Mol Phys. 2023;121(9-10):e2129500. doi: 10.1080/00268976.2022.2129500. Epub 2022 Oct 7. Mol Phys. 2023. PMID: 37470065 Free PMC article.

6

INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations.

Cofer-Shabica DV, Menger MFSJ, Ou Q, Shao Y, Subotnik JE, Faraji S. Cofer-Shabica DV, et al. J Chem Theory Comput. 2022 Aug 9;18(8):4601-4614. doi: 10.1021/acs.jctc.2c00204. Epub 2022 Jul 28. J Chem Theory Comput. 2022. PMID: 35901266

7

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase.

Chen HT, Chen J, Cofer-Shabica DV, Zhou Z, Athavale V, Medders G, Menger MFSJ, Subotnik JE, Jin Z. Chen HT, et al. Among authors: cofer shabica dv. J Chem Theory Comput. 2022 Jun 14;18(6):3296-3307. doi: 10.1021/acs.jctc.1c01304. Epub 2022 May 24. J Chem Theory Comput. 2022. PMID: 35609255

8

What is special about how roaming chemical reactions traverse their potential surfaces? Differences in geodesic paths between roaming and non-roaming events.

Cofer-Shabica DV, Stratt RM. Cofer-Shabica DV, et al. J Chem Phys. 2017 Jun 7;146(21):214303. doi: 10.1063/1.4984617. J Chem Phys. 2017. PMID: 28595418 Free PMC article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

8 results

Search Page

Filters