| Kinetics of the hydrogen abstraction from carbon-3 of 1-butanol by hydroperoxyl radical: Multi-structural variational transition-state calculations of a reaction with 262 … P Seal, E Papajak, DG Truhlar The journal of physical chemistry letters 3 (2), 264-271, 2012 | 75 | 2012 |
| Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more P Seal, G Oyedepo, DG Truhlar The Journal of Physical Chemistry A 117 (2), 275-282, 2013 | 58 | 2013 |
| Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal+ HO 2 reactions J Zheng, P Seal, DG Truhlar Chemical Science 4 (1), 200-212, 2013 | 45 | 2013 |
| Is nucleus-independent chemical shift scan a reliable aromaticity index for planar heteroatomic ring systems? P Seal, S Chakrabarti The Journal of Physical Chemistry A 111 (39), 9988-9994, 2007 | 41 | 2007 |
| Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory PC Jha, Z Rinkevicius, H Ågren, P Seal, S Chakrabarti Physical Chemistry Chemical Physics 10 (19), 2715-2721, 2008 | 34 | 2008 |
| Unraveling Photocatalytic Mechanism and Selectivity in PET‐RAFT Polymerization P Seal, J Xu, S De Luca, C Boyer, SC Smith Advanced Theory and Simulations 2 (6), 1900038, 2019 | 31 | 2019 |
| CH/π interaction in benzene and substituted derivatives with halomethane: A combined density functional and dispersion-corrected density functional study RC Dey, P Seal, S Chakrabarti The Journal of Physical Chemistry A 113 (37), 10113-10118, 2009 | 29 | 2009 |
| Time-resolved, broadband UV-absorption spectrometry measurements of Criegee intermediate kinetics using a new photolytic precursor: unimolecular decomposition of CH 2 OO and … J Peltola, P Seal, A Inkilä, A Eskola Physical Chemistry Chemical Physics 22 (21), 11797-11808, 2020 | 28 | 2020 |
| Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients J Toulouse, E Rebolini, T Gould, JF Dobson, P Seal, JG Ángyán The Journal of chemical physics 138 (19), 2013 | 26 | 2013 |
| Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal P Seal, E Papajak, T Yu, DG Truhlar The Journal of Chemical Physics 136 (3), 2012 | 24 | 2012 |
| Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization … JL Bao, P Seal, DG Truhlar Physical Chemistry Chemical Physics 17 (24), 15928-15935, 2015 | 21 | 2015 |
| Dynamical interactions of 5-fluorouracil drug with dendritic peptide vectors: the impact of dendrimer generation, charge, counterions, and structured water S De Luca, P Seal, D Ouyang, HS Parekh, SK Kannam, SC Smith The Journal of Physical Chemistry B 120 (25), 5732-5743, 2016 | 20 | 2016 |
| First-principle framework for total charging energies in electrocatalytic materials and charge-responsive molecular binding at gas–surface interfaces X Tan, HA Tahini, P Seal, SC Smith ACS Applied Materials & Interfaces 8 (17), 10897-10903, 2016 | 20 | 2016 |
| Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal E Papajak, P Seal, X Xu, DG Truhlar The Journal of Chemical Physics 137 (10), 2012 | 20 | 2012 |
| Nonlinear Optical Switching Properties in the Furylfulgide Aberchrome 540− Dihydrobenzofuran Derivative Pair of Photochromic Materials P Seal, S Chakrabarti The Journal of Physical Chemistry A 114 (1), 673-679, 2010 | 20 | 2010 |
| Static and dynamic polarizabilities of (CdSe) n (n= 1–16) clusters PC Jha, P Seal, S Sen, H Ågren, S Chakrabarti Computational materials science 44 (2), 728-732, 2008 | 20 | 2008 |
| Explicit role of dynamical and nondynamical electron correlations on broken symmetry in C 4 N+ 2 clusters S Sen, P Seal, S Chakrabarti Physical Review B 73 (24), 245401, 2006 | 18 | 2006 |
| Binding and release between polymeric carrier and protein drug: pH-mediated interplay of coulomb forces, hydrogen bonding, van der waals interactions, and entropy S De Luca, F Chen, P Seal, MH Stenzel, SC Smith Biomacromolecules 18 (11), 3665-3677, 2017 | 17 | 2017 |
| Synthesis, optical properties and theoretical modelling of discrete emitting states in doped silicon nanocrystals for bioimaging BFP McVey, D König, X Cheng, PB O'Mara, P Seal, X Tan, HA Tahini, ... Nanoscale 10 (33), 15600-15607, 2018 | 16 | 2018 |
| Is nucleus-independent chemical shift scan a reliable aromaticity index for planar and neutral A2B2 clusters? P Seal Journal of Molecular Structure: THEOCHEM 893 (1-3), 31-36, 2009 | 16 | 2009 |
