Publications

Hennefarth, M. R.; Truhlar, D. G.; Gagliardi, L. Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory. arXiv, 2024, 2408.05434.

Hennefarth, M. R.; Hermes, M. R.; Truhlar, D. G.; Gagliardi, L. Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. J. Chem. Theory Comput., 2024 20, 9, 3637--3658, 2401.12933.

Hennefarth, M. R.; King, D. S.; Gagliardi, L. Linearized Pair-Density Functional Theory for Vertical Excitation Energies. J. Chem. Theory Comput., 2023 19, 22, 7983--7988.

Hennefarth, M. R.; Hermes, M. R.; Truhlar, D. G.; Gagliardi, L. Linearized Pair-Density Functional Theory. J. Chem. Theory Comput., 2023 19, 11, 3172--3183.

Li M. Giovanni; Fdez. G. Ignacio; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano, D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-González, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho C. Rafael; Cerdán, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuéllar-Zuquin, J.; Daoud, R. E.; Dattani, N.; Decleva, P.; de G. Coen; Delcey, M. G.; De V. Luca; Dobrautz, W.; Dong, S. S.; Feng, R.; Ferré, N.; Filatov(Gulak), M.; Gagliardi, L.; Garavelli, M.; González, L.; Guan, Y.; Guo, M.; Hennefarth, M. R.; Hermes, M. R.; Hoyer, C. E.; Huix-Rotllant, M.; Jaiswal, V. K.; Kaiser, A.; Kaliakin, D. S.; Khamesian, M.; King, D. S.; Kochetov, V.; Krośnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M.; Lischka, H.; López R. Pablo; Lundberg, M.; Ma, D.; Mai, S.; Marquetand, P.; Merritt, I. C. D.; Montorsi, F.; Mörchen, M.; Nenov, A.; Nguyen, V. H. A.; Nishimoto, Y.; Oakley, M. S.; Olivucci, M.; Oppel, M.; Padula, D.; Pandharkar, R.; Phung, Q. M.; Plasser, F.; Raggi, G.; Rebolini, E.; Reiher, M.; Rivalta, I.; Roca-Sanjuán, D.; Romig, T.; Safari, A. A.; Sánchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Martí, J.; Segatta, F.; Sergentu, D.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T. P.; Sørensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V.; Voß, T. A.; Weser, O.; Wu, D.; Yang, X.; Yarkony, D.; Zhou, C.; Zobel, J. P.; Lindh, R. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. J. Chem. Theory Comput., 2023 19, 20, 6933--6991.

Xian, W.; Hennefarth, M. R.; Lee, M. W.; Do, T.; Lee, E. Y.; Alexandrova, A. N.; Wong, G. C. L. Histidine‐Mediated Ion Specific Effects Enable Salt Tolerance of a Pore‐Forming Marine Antimicrobial Peptide. Angew. Chem-ger. Edit., 2022 134, 25.

Ustriyana, P.; Hennefarth, M. R.; Srirangapatanam, S.; Jung, H.; Wang, Y.; Chen, L.; Lue, T. F.; Lin, G.; Kang, M.; Stoller, M. L.; Ho, S. P. Mineralized Peyronie’s plaque has a phenotypic resemblance to bone. Acta Biomater., 2022 140, 457--466.

Hennefarth, M. R.; Alexandrova, A. N. Advances in optimizing enzyme electrostatic preorganization. Curr. Opin. Struc. Biol., 2022 72, 1--8.

Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density. J. Chem. Theory Comput., 2021 17, 10, 6203--6213.

Hennefarth, M. R.; Alexandrova, A. N. Heterogeneous Intramolecular Electric Field as a Descriptor of Diels–Alder Reactivity. J. Phys. Chem. A, 2021 125, 5, 1289--1298.

Hennefarth, M. R.; Alexandrova, A. N. Direct Look at the Electric Field in Ketosteroid Isomerase and Its Variants. ACS Catal., 2020 10, 17, 9915--9924.

Hennefarth, M. R.; Chen, L.; Wang, B.; Lue, T. F.; Stoller, M. L.; Lin, G.; Kang, M.; Ho, S. P. Physicochemical and biochemical spatiotemporal maps of a mouse penis. J. Biomech., 2020 101, 109637.

Reilley, D. J.; Hennefarth, M. R.; Alexandrova, A. N. The Case for Enzymatic Competitive Metal Affinity Methods. ACS Catal., 2020 10, 3, 2298--2307.

François-Moutal, L.; Jahanbakhsh, S.; Nelson, A. D. L.; Ray, D.; Scott, D. D.; Hennefarth, M. R.; Moutal, A.; Perez-Miller, S.; Ambrose, A. J.; Al-Shamari, A.; Coursodon, P.; Meechoovet, B.; Reiman, R.; Lyons, E.; Beilstein, M.; Chapman, E.; Morris, Q. D.; Van K. Kendall; Hughes, T. R.; Khanna, R.; Koehler, C.; Jen, J.; Gokhale, V.; Khanna, M. A Chemical Biology Approach to Model Pontocerebellar Hypoplasia Type 1B (PCH1B). ACS Chem. Biol., 2018 13, 10, 3000--3010.