Schneider PE - Search Results

1

Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework.

Schneider PE, Pavošević F, Hammes-Schiffer S. Schneider PE, et al. J Phys Chem Lett. 2019 Aug 15;10(16):4639-4643. doi: 10.1021/acs.jpclett.9b01803. Epub 2019 Aug 1. J Phys Chem Lett. 2019. PMID: 31347849

2

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.

Yang Y, Schneider PE, Culpitt T, Pavošević F, Hammes-Schiffer S. Yang Y, et al. Among authors: schneider pe. J Phys Chem Lett. 2019 Mar 21;10(6):1167-1172. doi: 10.1021/acs.jpclett.9b00299. Epub 2019 Feb 28. J Phys Chem Lett. 2019. PMID: 30776246

3

Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.

Culpitt T, Yang Y, Schneider PE, Pavošević F, Hammes-Schiffer S. Culpitt T, et al. Among authors: schneider pe. J Chem Theory Comput. 2019 Dec 10;15(12):6840-6849. doi: 10.1021/acs.jctc.9b00665. Epub 2019 Nov 4. J Chem Theory Comput. 2019. PMID: 31618582

4

Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies.

Tao Z, Roy S, Schneider PE, Pavošević F, Hammes-Schiffer S. Tao Z, et al. Among authors: schneider pe. J Chem Theory Comput. 2021 Aug 10;17(8):5110-5122. doi: 10.1021/acs.jctc.1c00454. Epub 2021 Jul 14. J Chem Theory Comput. 2021. PMID: 34260237

5

Nuclear-electronic orbital Ehrenfest dynamics.

Zhao L, Wildman A, Tao Z, Schneider P, Hammes-Schiffer S, Li X. Zhao L, et al. J Chem Phys. 2020 Dec 14;153(22):224111. doi: 10.1063/5.0031019. J Chem Phys. 2020. PMID: 33317298

6

Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian.

Schneider PE, Tao Z, Pavošević F, Epifanovsky E, Feng X, Hammes-Schiffer S. Schneider PE, et al. J Chem Phys. 2021 Feb 7;154(5):054108. doi: 10.1063/5.0033540. J Chem Phys. 2021. PMID: 33557565

7

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory.

Brorsen KR, Schneider PE, Hammes-Schiffer S. Brorsen KR, et al. Among authors: schneider pe. J Chem Phys. 2018 Jul 28;149(4):044110. doi: 10.1063/1.5037945. J Chem Phys. 2018. PMID: 30068159

8

Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths.

Yu Q, Schneider PE, Hammes-Schiffer S. Yu Q, et al. Among authors: schneider pe. J Chem Phys. 2022 Mar 21;156(11):114115. doi: 10.1063/5.0085344. J Chem Phys. 2022. PMID: 35317589

9

Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O₂ Reduction with a Mononuclear Cobalt Porphyrin Catalyst.

Wang YH, Schneider PE, Goldsmith ZK, Mondal B, Hammes-Schiffer S, Stahl SS. Wang YH, et al. Among authors: schneider pe. ACS Cent Sci. 2019 Jun 26;5(6):1024-1034. doi: 10.1021/acscentsci.9b00194. Epub 2019 Jun 7. ACS Cent Sci. 2019. PMID: 31263762 Free PMC article.

10

Kinetic and Mechanistic Characterization of Low-Overpotential, H₂O₂-Selective Reduction of O₂ Catalyzed by N₂O₂-Ligated Cobalt Complexes.

Wang YH, Goldsmith ZK, Schneider PE, Anson CW, Gerken JB, Ghosh S, Hammes-Schiffer S, Stahl SS. Wang YH, et al. Among authors: schneider pe. J Am Chem Soc. 2018 Aug 29;140(34):10890-10899. doi: 10.1021/jacs.8b06394. Epub 2018 Aug 21. J Am Chem Soc. 2018. PMID: 30060652

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

37 results

Search Page

Filters