Inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces ZK Goldsmith, M Secor, S Hammes-Schiffer ACS central science 6 (2), 304-311, 2020 | 51 | 2020 |
Role of intact hydrogen-bond networks in multiproton-coupled electron transfer WD Guerra, E Odella, M Secor, JJ Goings, MN Urrutia, BL Wadsworth, ... Journal of the American Chemical Society 142 (52), 21842-21851, 2020 | 33 | 2020 |
Artificial neural networks as propagators in quantum dynamics M Secor, AV Soudackov, S Hammes-Schiffer The journal of physical chemistry letters 12 (43), 10654-10662, 2021 | 28 | 2021 |
Managing the redox potential of PCET in grotthuss-type proton wires E Odella, M Secor, EA Reyes Cruz, WD Guerra, MN Urrutia, PA Liddell, ... Journal of the American Chemical Society 144 (34), 15672-15679, 2022 | 15 | 2022 |
Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels M Secor, AV Soudackov, S Hammes-Schiffer The journal of physical chemistry letters 12 (9), 2206-2212, 2021 | 14 | 2021 |
Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium E Małolepsza, M Secor, T Keyes The Journal of Physical Chemistry B 119 (42), 13379-13384, 2015 | 11 | 2015 |
Multi PCET in symmetrically substituted benzimidazoles E Odella, M Secor, M Elliott, TL Groy, TA Moore, S Hammes-Schiffer, ... Chemical Science 12 (38), 12667-12675, 2021 | 10 | 2021 |
Density Matrix-Based Features as Descriptors for Oxygen Reduction and Evolution Catalysts M Secor, AV Soudackov, S Hammes-Schiffer The Journal of Physical Chemistry C 127 (31), 15246-15256, 2023 | 3 | 2023 |
Spectroscopic Characterization of the Divalent Metal Docking Motif to Isolated Cyanobenzoate: Direct Observation of Tridentate Binding to ortho-Cyanobenzoate … A Mohamed, SC Edington, M Secor, JR Breton, S Hammes-Schiffer, ... The Journal of Physical Chemistry A 127 (6), 1413-1421, 2023 | 1 | 2023 |
When a Twist Makes a Difference: Exploring PCET and ESIPT on a Nonplanar Hydrogen-Bonded Donor–Acceptor System E Odella, JH Fetherolf, M Secor, L DiPaola, RE Dominguez, EJ Gonzalez, ... The Journal of Physical Chemistry Letters 15 (43), 10835-10841, 2024 | | 2024 |
The role of an intramolecular hydrogen bond in the redox properties of carboxylic acid naphthoquinones WD Guerra, E Odella, K Cui, M Secor, RE Dominguez, EJ Gonzalez, ... Chemical Science 15 (42), 17425-17434, 2024 | | 2024 |
Investigations into Proton Transfer and Energy Conversion Using Machine Learning and Quantum Chemistry M Secor Yale University, 2023 | | 2023 |
Benchmarking vibrational probe molecules: Dissecting the nitrile spectral response in isolated reporters S Edington, M Johnson, S Hammes-Schiffer, A Mohamed, J Breton, ... APS March Meeting Abstracts 2022, N02. 008, 2022 | | 2022 |
Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid–Vapor Equilibrium M Edyta, S Maxim, K Tom | | 2015 |