| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 643 | 2021 |
| State-targeted energy projection: A simple and robust approach to orbital relaxation of non-Aufbau self-consistent field solutions K Carter-Fenk, JM Herbert Journal of Chemical Theory and Computation 16 (8), 5067-5082, 2020 | 74 | 2020 |
| Reinterpreting π-stacking K Carter-Fenk, JM Herbert Physical Chemistry Chemical Physics 22 (43), 24870-24886, 2020 | 71 | 2020 |
| Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions K Carter-Fenk, JM Herbert Chemical science 11 (26), 6758-6765, 2020 | 63 | 2020 |
| Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion K Carter-Fenk, KU Lao, KY Liu, JM Herbert The journal of physical chemistry letters 10 (11), 2706-2714, 2019 | 58 | 2019 |
| Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study T Jadoon, K Carter-Fenk, MBA Siddique, JM Herbert, R Hussain, S Iqbal, ... Journal of Molecular Liquids 297, 111902, 2020 | 48 | 2020 |
| Predicting and understanding non-covalent interactions using novel forms of symmetry-adapted perturbation theory K Carter-Fenk, KU Lao, JM Herbert Accounts of Chemical Research 54 (19), 3679-3690, 2021 | 28 | 2021 |
| Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory KY Liu, K Carter-Fenk, JM Herbert The Journal of Chemical Physics 151 (3), 2019 | 23 | 2019 |
| Rapid Telomere Reduction in Cancer Cells Induced by G-Quadruplex-Targeting Copper Complexes Z Yu, K Fenk, D Huang, S Sen, JA Cowan Journal of Medicinal Chemistry, 2019 | 23 | 2019 |
| Achieving predictive description of molecular conductance by using a range-separated hybrid functional A Yamada, Q Feng, A Hoskins, KD Fenk, BD Dunietz Nano Letters 16 (10), 6092-6098, 2016 | 23 | 2016 |
| Interaction of graphene quantum dots with oligothiophene: A comprehensive theoretical study A Ashraf, K Carter-Fenk, JM Herbert, BA Farooqi, U Farooq, K Ayub The Journal of Physical Chemistry C 123 (49), 29556-29570, 2019 | 22 | 2019 |
| Natural charge-transfer analysis: Eliminating spurious charge-transfer states in time-dependent density functional theory via diabatization, with application to projection … K Carter-Fenk, CJ Mundy, JM Herbert Journal of Chemical Theory and Computation 17 (7), 4195-4210, 2021 | 16 | 2021 |
| Electrostatics, charge transfer, and the nature of the halide–water hydrogen bond JM Herbert, K Carter-Fenk The Journal of Physical Chemistry A 125 (5), 1243-1256, 2021 | 16 | 2021 |
| Electron-affinity time-dependent density functional theory: Formalism and applications to core-excited states K Carter-Fenk, LA Cunha, JE Arias-Martinez, M Head-Gordon The Journal of Physical Chemistry Letters 13 (41), 9664-9672, 2022 | 15 | 2022 |
| Glutathione-coordinated [2Fe–2S] cluster is stabilized by intramolecular salt bridges J Li, SA Pearson, KD Fenk, JA Cowan JBIC Journal of Biological Inorganic Chemistry 20, 1221-1227, 2015 | 12 | 2015 |
| Computing x-ray absorption spectra from linear-response particles atop optimized holes D Hait, KJ Oosterbaan, K Carter-Fenk, M Head-Gordon The Journal of chemical physics 156 (20), 2022 | 11 | 2022 |
| On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra K Carter-Fenk, M Head-Gordon Physical Chemistry Chemical Physics 24 (42), 26170-26179, 2022 | 10 | 2022 |
| Birth of the hydrated electron via charge-transfer-to-solvent excitation of aqueous iodide K Carter-Fenk, BA Johnson, JM Herbert, GK Schenter, CJ Mundy The journal of physical chemistry letters 14 (4), 870-878, 2023 | 8 | 2023 |
| Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy K Carter-Fenk, M Head-Gordon The Journal of Chemical Physics 158 (23), 2023 | 7 | 2023 |
| Excited-State Dynamics during Primary C–I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy J Troß, K Carter-Fenk, NC Cole-Filipiak, P Schrader, MK Word, ... The Journal of Physical Chemistry A 127 (18), 4103-4114, 2023 | 4 | 2023 |
