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Farnaz A Shakib - Publications

Affiliations: 
New Jersey Institute of Technology, Newark, NJ, United States 
Area:
Theoretical and computational chemistry
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29 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Limbu DK, Shakib FA. Real-Time Dynamics and Detailed Balance in Ring Polymer Surface Hopping: The Impact of Frustrated Hops. The Journal of Physical Chemistry Letters. 14: 8658-8666. PMID 37732811 DOI: 10.1021/acs.jpclett.3c02085  0.405
2020 Brown SE, Shakib FA. Recent progress in approximate quantum dynamics methods for the study of proton-coupled electron transfer reactions. Physical Chemistry Chemical Physics : Pccp. PMID 33367437 DOI: 10.1039/d0cp05166g  0.492
2019 Mandal A, Sandoval JS, Shakib FA, Huo P. Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction. The Journal of Physical Chemistry. A. PMID 30810319 DOI: 10.1021/Acs.Jpca.9B00077  0.712
2018 Hunter KM, Shakib FA, Paesani F. Disentangling Coupling Effects in the Infrared Spectra of Liquid Water. The Journal of Physical Chemistry. B. PMID 30403350 DOI: 10.1021/Acs.Jpcb.8B09910  0.368
2018 Mandal A, Shakib FA, Huo P. Investigating photoinduced proton coupled electron transfer reaction using quasi diabatic dynamics propagation. The Journal of Chemical Physics. 148: 244102. PMID 29960318 DOI: 10.1063/1.5030634  0.723
2017 Shakib FA, Huo P. Ring Polymer Surface Hopping: Incorporating Nuclear Quantum Effects into Nonadiabatic Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters. 3073-3080. PMID 28629220 DOI: 10.1021/Acs.Jpclett.7B01343  0.621
2016 Shakib F, Hanna G. A Mixed Quantum-Classical Liouville Approach for Calculating Proton-Coupled Electron Transfer Rate Constants. Journal of Chemical Theory and Computation. PMID 27232936 DOI: 10.1021/Acs.Jctc.6B00362  0.692
2016 Shakib FA, Hanna G. New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach. The Journal of Chemical Physics. 144: 024110. PMID 26772557 DOI: 10.1063/1.4939586  0.671
2016 Shakib FA, Hanna G. New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach Journal of Chemical Physics. 144. DOI: 10.1063/1.4939586  0.692
2016 Bundhun A, Momeni MR, Shakib FA, Ramasami P, Gaspar PP, Schaefer HF. Toward unsaturated stannylenes Y2ZSn: And related compounds with triplet electronic ground states Rsc Advances. 6: 53749-53759. DOI: 10.1039/C6Ra00492J  0.346
2014 Shakib FA, Hanna G. An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach. The Journal of Chemical Physics. 141: 044122. PMID 25084896 DOI: 10.1063/1.4890915  0.705
2014 Shakib F, Hanna G. Investigations of Model Proton-Coupled Electron Transfer Reactions from a Mixed Quantum-Classical Liouville Perspective Biophysical Journal. 106: 807a. DOI: 10.1016/J.Bpj.2013.11.4423  0.711
2013 NADERI F, MOMENI MR, SHAKIB FA. THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D6h SYMMETRY C36 CAGE Journal of Theoretical and Computational Chemistry. 12: 1350067. DOI: 10.1142/S0219633613500673  0.321
2013 Sojoudi A, Shakib FA, Momeni MR, Imani M, Shojaee S. Estimating the stability and reactivity of acyclic and cyclic mono-heteroatom substituted germylenes: A density functional theory investigation Computational and Theoretical Chemistry. 1009: 81-85. DOI: 10.1016/J.Comptc.2013.01.001  0.397
2012 Momeni M, Shakib F. Beyond conventional N-heterocyclic silylenes: A density functional approach toward structural features and catalytic applications Computational and Theoretical Chemistry. 985: 62-66. DOI: 10.1016/J.Comptc.2012.01.040  0.3
2012 Naderi F, Momeni MR, Shakib FA. Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage Structural Chemistry. 23: 1503-1508. DOI: 10.1007/S11224-012-9958-5  0.348
2011 Momeni MR, Shakib FA, Azizi Z. New generation of dialkylsilylenes with stabilities comparable to diaminosilylenes: a theoretical study. The Journal of Physical Chemistry. A. 115: 10550-5. PMID 21899373 DOI: 10.1021/Jp201067R  0.343
2011 Shakib FA, Momeni MR, Wu JI, Schleyer Pv, Azizi Z, Ghambarian M. [n]Imperilenes: stacked [n]trannulenes separated by planar cycloalkane rings. Organic Letters. 13: 3600-3. PMID 21667940 DOI: 10.1021/Ol201216D  0.37
2011 Momeni MR, Shakib FA. Theoretical Description of Triplet Silylenes Evolved from H2Si═Si Organometallics. 30: 5027-5032. DOI: 10.1021/Om200586D  0.384
2011 Kassaee M, Najafi Z, Shakib F, Momeni M. Stable silylenes with acyclic, cyclic, and unsaturated cyclic structures: Effects of heteroatoms and cyclopropyl α-substituents at DFT Journal of Organometallic Chemistry. 696: 2059-2064. DOI: 10.1016/J.Jorganchem.2010.10.065  0.344
2011 Momeni M, Shakib F. Monoheteroatom substituted six-membered carbenes: A computational survey of stability and reactivity Computational and Theoretical Chemistry. 965: 101-106. DOI: 10.1016/J.Comptc.2011.01.033  0.323
2010 Kassaee MZ, Shakib FA, Momeni MR, Ghambarian M, Musavi SM. Carbenes with reduced heteroatom stabilization: a computational approach. Journal of Organic Chemistry. 75: 2539-2545. PMID 20235506 DOI: 10.1021/Jo100022T  0.412
2010 Momeni M, Shakib F. Stable C20−nSin heterofullerenes (n⩽8): A DFT approach Chemical Physics Letters. 492: 137-141. DOI: 10.1016/J.Cplett.2010.04.051  0.305
2010 Kassaee MZ, Momeni MR, Shakib FA, Ghambarian M, Musavi SM. Novel α-spirocyclic (alkyl)(amino)carbenes at the theoretical crossroad of flexibility and rigidity Structural Chemistry. 21: 593-598. DOI: 10.1007/S11224-010-9585-Y  0.339
2010 Kassaee M, Momeni M, Shakib F, Najafi Z, Zandi H. Effects of α-cyclopropyl on heterocyclic carbenes stability at DFT Journal of Physical Organic Chemistry. 24: 1022-1029. DOI: 10.1002/Poc.1819  0.369
2010 Kassaee MZ, Ghambarian M, Shakib FA, Momeni MR. From acyclic dialkylcarbene to the unsaturated cyclic heteroatom substituted ones: a survey of stability Journal of Physical Organic Chemistry. 24: 351-359. DOI: 10.1002/Poc.1763  0.398
2009 Kassaee M, Shakib F, Momeni M, Ghambarian M, Musavi S. A DFT study on pyridine-derived N-heterocyclic carbenes Tetrahedron. 65: 10093-10098. DOI: 10.1016/J.Tet.2009.09.043  0.35
2009 Kassaee MZ, Shakib FA, Momeni MR, Ghambarian M, Musavi SM. Silabenzene through divalent precursors at theoretical levels Monatshefte Fur Chemie. 140: 33-38. DOI: 10.1007/S00706-008-0048-8  0.331
2009 Kassaee MZ, Ghambarian M, Musavi SM, Shakib FA, Momeni MR. A theoretical investigation into dimethylcarbene and its diamino and diphosphino analogs: effects of cyclization and unsaturation on the stability and multiplicity Journal of Physical Organic Chemistry. 22: 919-924. DOI: 10.1002/Poc.1540  0.378
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