| Comparison of LC-TDDFT and ADC (2) methods in computations of bright and charge transfer states in stacked oligothiophenes H Li, R Nieman, AJA Aquino, H Lischka, S Tretiak Journal of chemical theory and computation 10 (8), 3280-3289, 2014 | 72 | 2014 |
| Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System I Borges Jr, AJA Aquino, A Köhn, R Nieman, WL Hase, LX Chen, ... Journal of the American Chemical Society 135 (49), 18252-18255, 2013 | 65 | 2013 |
| The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ... The Journal of Chemical Physics 152 (13), 2020 | 54 | 2020 |
| Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes AAJ Aquino, I Borges, R Nieman, A Koehn, H Lischka Physical Chemistry Chemical Physics 16 (38), 20586-20597, 2014 | 47 | 2014 |
| Diradical organic one‐dimensional polymers synthesized on a metallic surface A Sánchez‐Grande, JI Urgel, A Cahlík, J Santos, S Edalatmanesh, ... Angewandte Chemie International Edition 59 (40), 17594-17599, 2020 | 41 | 2020 |
| Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as … R Nieman, NJ Silva, AJA Aquino, MM Haley, H Lischka The Journal of Organic Chemistry 85 (5), 3664-3675, 2020 | 21 | 2020 |
| Exploring reactivity and product formation in N (4S) collisions with pristine and defected graphene with direct dynamics simulations R Nieman, R Spezia, B Jayee, TK Minton, WL Hase, H Guo The Journal of Chemical Physics 153 (18), 2020 | 17 | 2020 |
| Characterization of glycan isomers using magnetic carbon nanoparticles as a MALDI co-matrix A Banazadeh, R Nieman, M Goli, W Peng, A Hussein, E Bursal, H Lischka, ... RSC advances 9 (35), 20137-20148, 2019 | 16 | 2019 |
| Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces B Jayee, R Nieman, TK Minton, WL Hase, H Guo The Journal of Physical Chemistry C 125 (18), 9795-9808, 2021 | 13 | 2021 |
| Single and double carbon vacancies in pyrene as first models for graphene defects: a survey of the chemical reactivity toward hydrogen R Nieman, A Das, AJA Aquino, RG Amorim, FBC Machado, H Lischka Chemical Physics 482, 346-354, 2017 | 13 | 2017 |
| A Multireference ab initio Study of the Diradical Isomers of pyrazine T Scott, R Nieman, A Luxon, B Zhang, H Lischka, L Gagliardi, CA Parish The Journal of Physical Chemistry A 123 (10), 2049-2057, 2019 | 12 | 2019 |
| Exploration of graphene defect reactivity toward a hydrogen radical utilizing a preactivated circumcoronene model R Nieman, AJA Aquino, H Lischka The Journal of Physical Chemistry A 125 (5), 1152-1165, 2021 | 11 | 2021 |
| Structure and electronic states of a graphene double vacancy with an embedded Si dopant R Nieman, AJA Aquino, TP Hardcastle, J Kotakoski, T Susi, H Lischka The Journal of Chemical Physics 147 (19), 2017 | 10 | 2017 |
| Spin-dependent reactivity and spin-flipping dynamics in oxygen atom scattering from graphite Z Zhao, Y Wang, X Yang, J Quan, BC Krüger, P Stoicescu, R Nieman, ... Nature Chemistry 15 (7), 1006-1011, 2023 | 9 | 2023 |
| Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis R Nieman, JR Carvalho, B Jayee, A Hansen, AJA Aquino, M Kertesz, ... Physical Chemistry Chemical Physics 25 (40), 27380-27393, 2023 | 8 | 2023 |
| Insights into adsorption, diffusion, and reactions of atomic nitrogen on a highly oriented pyrolytic graphite surface Y Wang, R Nieman, TK Minton, H Guo The Journal of Chemical Physics 154 (7), 2021 | 8 | 2021 |
| The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor–acceptor junction solar cells R Nieman, H Tsai, W Nie, AJA Aquino, AD Mohite, S Tretiak, H Li, ... Nanoscale 10 (1), 451-459, 2018 | 8 | 2018 |
| Photoacidity of the 7‐Hydroxyflavylium Cation A Aqdas, F Siddique, R Nieman, FH Quina, AJA Aquino Photochemistry and Photobiology 95 (6), 1339-1344, 2019 | 6 | 2019 |
| Benchmark ab initio calculations on intermolecular structures and the exciton character of poly (p-phenylenevinylene) dimers R Nieman, AJA Aquino, H Lischka The Journal of Chemical Physics 152 (4), 2020 | 5 | 2020 |
| A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents I Borges Jr, RMPO Guimarães, G Monteiro‐de‐Castro, NMP Rosa, ... Journal of Computational Chemistry 44 (31), 2424-2436, 2023 | 4 | 2023 |
