| Disentangling coupling effects in the infrared spectra of liquid water KM Hunter, FA Shakib, F Paesani The Journal of Physical Chemistry B 122 (47), 10754-10761, 2018 | 66 | 2018 |
| Ring polymer surface hopping: Incorporating nuclear quantum effects into nonadiabatic molecular dynamics simulations FA Shakib, P Huo The Journal of Physical Chemistry Letters 8 (13), 3073-3080, 2017 | 58 | 2017 |
| Carbenes with reduced heteroatom stabilization: a computational approach MZ Kassaee, FA Shakib, MR Momeni, M Ghambarian, SM Musavi The Journal of Organic Chemistry 75 (8), 2539-2545, 2010 | 58 | 2010 |
| A DFT study on pyridine-derived N-heterocyclic carbenes MZ Kassaee, FA Shakib, MR Momeni, M Ghambarian, SM Musavi Tetrahedron 65 (48), 10093-10098, 2009 | 40 | 2009 |
| Novel α-spirocyclic (alkyl)(amino) carbenes at the theoretical crossroad of flexibility and rigidity MZ Kassaee, MR Momeni, FA Shakib, M Ghambarian, SM Musavi Structural Chemistry 21, 593-598, 2010 | 37 | 2010 |
| A theoretical investigation into dimethylcarbene and its diamino and diphosphino analogs: effects of cyclization and unsaturation on the stability and multiplicity MZ Kassaee, M Ghambarian, SM Musavi, FA Shakib, MR Momeni Journal of Physical Organic Chemistry 22 (10), 919-924, 2009 | 35 | 2009 |
| Stable C20− nSin heterofullerenes (n⩽ 8): A DFT approach MR Momeni, FA Shakib Chemical Physics Letters 492 (1-3), 137-141, 2010 | 28 | 2010 |
| Investigating photoinduced proton coupled electron transfer reaction using quasi diabatic dynamics propagation A Mandal, FA Shakib, P Huo The Journal of Chemical Physics 148 (24), 2018 | 26 | 2018 |
| Optimal Separation of CO2/CH4/Brine with Amorphous Kerogen: A Thermodynamics and Kinetics Study H Lee, FA Shakib, M Shokouhimehr, B Bubach, L Kong, M Ostadhassan The Journal of Physical Chemistry C 123 (34), 20877-20883, 2019 | 21 | 2019 |
| Adsorption based realistic molecular model of amorphous kerogen H Lee, FA Shakib, K Liu, B Liu, B Bubach, RS Varma, HW Jang, ... RSC advances 10 (39), 23312-23320, 2020 | 19 | 2020 |
| An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach FA Shakib, G Hanna The Journal of chemical physics 141 (4), 2014 | 18 | 2014 |
| Stable silylenes with acyclic, cyclic, and unsaturated cyclic structures: effects of heteroatoms and cyclopropyl α-substituents at DFT MZ Kassaee, Z Najafi, FA Shakib, MR Momeni Journal of Organometallic Chemistry 696 (10), 2059-2064, 2011 | 18 | 2011 |
| From acyclic dialkylcarbene to the unsaturated cyclic heteroatom substituted ones: a survey of stability MZ Kassaee, M Ghambarian, FA Shakib, MR Momeni Journal of Physical Organic Chemistry 24 (5), 351-359, 2011 | 17 | 2011 |
| Quasi-diabatic propagation scheme for direct simulation of proton-coupled electron transfer reaction A Mandal, JS Sandoval C, FA Shakib, P Huo The Journal of Physical Chemistry A 123 (12), 2470-2482, 2019 | 15 | 2019 |
| New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach FA Shakib, G Hanna The Journal of chemical physics 144 (2), 2016 | 14 | 2016 |
| Theoretical Description of Triplet Silylenes Evolved from H2SiSi MR Momeni, FA Shakib Organometallics 30 (18), 5027-5032, 2011 | 13 | 2011 |
| Metal-to-Semiconductor Transition in Two-Dimensional Metal–Organic Frameworks: An Ab Initio Dynamics Perspective Z Zhang, D Dell’Angelo, MR Momeni, Y Shi, FA Shakib ACS Applied Materials & Interfaces 13 (21), 25270-25279, 2021 | 12 | 2021 |
| Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites MR Momeni, Z Zhang, D Dell'Angelo, FA Shakib Physical Chemistry Chemical Physics 23 (4), 3135-3143, 2021 | 12 | 2021 |
| How steric effects favor thiepins over their benzene sulfide tautomers at theoretical levels? MZ Kassaee, SM Musavi, MR Momeni, FA Shakib, M Ghambarian Journal of Molecular Structure: THEOCHEM 861 (1-3), 117-121, 2008 | 12 | 2008 |
| In silico high-throughput design and prediction of structural and electronic properties of low-dimensional metal–organic frameworks Z Zhang, DS Valente, Y Shi, DK Limbu, MR Momeni, FA Shakib ACS Applied Materials & Interfaces 15 (7), 9494-9507, 2023 | 11 | 2023 |
