| Hydrogen tunneling in enzymes and biomimetic models JP Layfield, S Hammes-Schiffer Chemical reviews 114 (7), 3466-3494, 2014 | 226 | 2014 |
| Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase CT Liu, JP Layfield, RJ Stewart III, JB French, P Hanoian, JB Asbury, ... Journal of the American Chemical Society 136 (29), 10349-10360, 2014 | 106 | 2014 |
| Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100 CT Liu, K Francis, JP Layfield, X Huang, S Hammes-Schiffer, A Kohen, ... Proceedings of the National Academy of Sciences 111 (51), 18231-18236, 2014 | 73 | 2014 |
| Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding JP Layfield, S Hammes-Schiffer Journal of the American Chemical Society 135 (2), 717-725, 2013 | 53 | 2013 |
| Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2 RC Fortenberry, CM Novak, JP Layfield, E Matito, TJ Lee Journal of Chemical Theory and Computation 14 (4), 2155-2164, 2018 | 41 | 2018 |
| Theoretical study of the dynamics of the H+ CH4 and H+ C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian JP Layfield, MD Owens, D Troya The Journal of chemical physics 128 (19), 2008 | 36 | 2008 |
| A direct, quantitative connection between molecular dynamics simulations and vibrational probe line shapes RJ Xu, B Blasiak, M Cho, JP Layfield, CH Londergan The Journal of Physical Chemistry Letters 9 (10), 2560-2567, 2018 | 29 | 2018 |
| Direct-Dynamics Study of the F + CH4, C2H6, C3H8, and i-C4H10 Reactions JP Layfield, AF Sweeney, D Troya The Journal of Physical Chemistry A 113 (16), 4294-4304, 2009 | 28 | 2009 |
| Communication: The failure of correlation to describe carbon= carbon bonding in out-of-plane bends RC Fortenberry, TJ Lee, JP Layfield The Journal of Chemical Physics 147 (22), 2017 | 23 | 2017 |
| Theoretical study of the dynamics of F+ alkanethiol self-assembled monolayer hydrogen-abstraction reactions JP Layfield, D Troya The Journal of chemical physics 132 (13), 2010 | 21 | 2010 |
| Molecular simulations of the structure and dynamics of water confined between alkanethiol self-assembled monolayer plates JP Layfield, D Troya The Journal of Physical Chemistry B 115 (16), 4662-4670, 2011 | 18 | 2011 |
| Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons BR Westbrook, JP Layfield, TJ Lee, RC Fortenberry Electronic Structure 4 (4), 045003, 2022 | 8 | 2022 |
| Chemoenzymatic Synthesis of Ubiquitous Biological Redox Cofactors P Singh, Q Guo, A Kohen Synlett 28 (10), 1151-1159, 2017 | 6 | 2017 |
| Theoretical study of the dynamics of H+ alkane reactions JP Layfield, D Troya Chemical Physics Letters 467 (4-6), 243-248, 2009 | 5 | 2009 |
| Semi-empirical method parameter optimization for rovibrational spectra calculations on small interstellar hydrocarbons J Arend, J Layfield ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Semi-empirical anharmonic vibrational calculations of astrochemical species J Layfield, R Fortenberry, T Lee ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| On a new path to computing the vibrational spectra of PAHs R Fortenberry, J Layfield, T Lee APS March Meeting Abstracts 2019, K32. 002, 2019 | | 2019 |
| Answering unique spectroscopic and astrochemical problems through quantum chemistry R Fortenberry, K Kloska, J Layfield, C Novak, T Lee ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| A Direct, Quantitative Connection between Molecular Dynamics Simulations and Vibrational Probe Line Shapes B Blasiak, M Cho, JP Layfield, CH Londergan | | 2018 |
| Calculation of vibrational structure of astrochemically relevant ions using reparametrized semi-empirical methods J Layfield, J Arend, W Fuerste ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
