| A Metathesis Model for the Dehydrogenative Coupling of Amines with Alcohols and Esters into Carboxamides by Milstein’s [Ru (PNN)(CO)(H)] Catalysts F Hasanayn, H Harb Inorganic chemistry 53 (16), 8334-8349, 2014 | 29 | 2014 |
| Exceptionally Complex Electronic Structures of Lanthanide Oxides and Small Molecules JL Mason, H Harb, JE Topolski, HP Hratchian, CC Jarrold Accounts of chemical research 52 (11), 3265-3273, 2019 | 24 | 2019 |
| Electronic and Molecular Structures of the CeB6 Monomer JL Mason, H Harb, CD Huizenga, JC Ewigleben, JE Topolski, ... The Journal of Physical Chemistry A 123 (10), 2040-2048, 2019 | 22 | 2019 |
| Natural ionization orbitals for interpreting electron detachment processes LM Thompson, H Harb, HP Hratchian The Journal of Chemical Physics 144 (20), 2016 | 20 | 2016 |
| Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroindolation of cis-Methindolylstyrenes To Access Tetrahydrobenzo[cd]indoles X Cai, A Tohti, C Ramirez, H Harb, JC Fettinger, HP Hratchian, BJ Stokes Organic letters 21 (6), 1574-1577, 2019 | 13 | 2019 |
| Photoelectron Spectra of Gd2O2– and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States JL Mason, H Harb, AA Taka, AJ McMahon, CD Huizenga, H Corzo, ... The Journal of Physical Chemistry A 125 (3), 857-866, 2021 | 10 | 2021 |
| A Tale of Two Stabilities: How One Boron Atom Affects a Switch in Bonding Motifs in CeO2Bx– (x = 2, 3) Complexes JL Mason, H Harb, JE Topolski, HP Hratchian, CC Jarrold The Journal of Physical Chemistry A 122 (51), 9879-9885, 2018 | 10 | 2018 |
| NGenE 2022: Electrochemistry for Decarbonization J Cabana, T Alaan, GW Crabtree, PW Huang, A Jain, M Murphy, ... ACS Energy Letters 8 (1), 740-747, 2022 | 6 | 2022 |
| New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd2O– JL Mason, H Harb, A Abou Taka, CD Huizenga, HH Corzo, HP Hratchian, ... The Journal of Physical Chemistry A 125 (45), 9892-9903, 2021 | 6 | 2021 |
| ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals H Harb, HP Hratchian The Journal of Chemical Physics 154 (8), 2021 | 5 | 2021 |
| Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods H Harb, SN Elliott, L Ward, IT Foster, SJ Klippenstein, LA Curtiss, ... Digital Discovery 2 (6), 1813-1830, 2023 | 2 | 2023 |
| On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln= La-Lu) H Harb, LM Thompson, HP Hratchian Physical Chemistry Chemical Physics, 2019 | 2 | 2019 |
| A density functional theory investigation of the reaction of water with Ce2O− H Harb, HP Hratchian Computational and Theoretical Chemistry 1209, 113603, 2022 | 1 | 2022 |
| Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability AS Lee, S Elliott, H Harb, L Ward, I Foster, L Curtiss, RS Assary Journal of Chemical Information and Modeling, 2024 | | 2024 |
| Shape-persistent ladder molecules exhibit nanogap-independent conductance in single-molecule junctions X Liu, H Yang, H Harb, R Samajdar, TJ Woods, O Lin, Q Chen, AIB Romo, ... | | 2023 |
