| Understanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: Computational and … S Sami, E Yildirim, M Yurtsever, E Yurtsever, E Yilgor, I Yilgor, GL Wilkes Polymer 55 (18), 4563-4576, 2014 | 159 | 2014 |
| N-type organic thermoelectrics: demonstration of ZT > 0.3 J Liu, B van der Zee, R Alessandri, S Sami, J Dong, MI Nugraha, ... Nature communications 11 (1), 5694, 2020 | 154 | 2020 |
| Amphipathic Side Chain of a Conjugated Polymer Optimizes Dopant Location toward Efficient N‐Type Organic Thermoelectrics J Liu, G Ye, HGO Potgieser, M Koopmans, S Sami, MI Nugraha, ... Advanced Materials 33 (4), 2006694, 2021 | 115 | 2021 |
| Q-Force: Quantum mechanically augmented molecular force fields S Sami, MFSJ Menger, S Faraji, R Broer, RWA Havenith Journal of Chemical Theory and Computation 17 (8), 4946-4960, 2021 | 47 | 2021 |
| Can the dielectric constant of fullerene derivatives be enhanced by side-chain manipulation? A predictive first-principles computational study S Sami, PAB Haase, R Alessandri, R Broer, RWA Havenith The Journal of Physical Chemistry A 122 (15), 3919-3926, 2018 | 38 | 2018 |
| Resolving donor–acceptor interfaces and charge carrier energy levels of organic semiconductors with polar side chains R Alessandri, S Sami, J Barnoud, AH de Vries, SJ Marrink, RWA Havenith Advanced Functional Materials 30 (46), 2004799, 2020 | 36 | 2020 |
| How ethylene glycol chains enhance the dielectric constant of organic semiconductors: molecular origin and frequency dependence S Sami, R Alessandri, R Broer, RWA Havenith ACS applied materials & interfaces 12 (15), 17783-17789, 2020 | 30 | 2020 |
| Biobased chemicals: 1, 2, 4-benzenetriol, selective deuteration and dimerization to bifunctional aromatic compounds C Randolph, CW Lahive, S Sami, RWA Havenith, HJ Heeres, PJ Deuss Organic process research & development 22 (12), 1663-1671, 2018 | 23 | 2018 |
| Mechanistic Investigations into the Catalytic Levulinic Acid Hydrogenation, Insight in H/D Exchange Pathways, and a Synthetic Route to d8-γ-Valerolactone Q Yuan, HH Van De Bovenkamp, Z Zhang, AS Piskun, S Sami, ... ACS Catalysis 11 (16), 10467-10477, 2021 | 19 | 2021 |
| Reactive Martini: Chemical Reactions in Coarse-Grained Molecular Dynamics Simulations S Sami, SJ Marrink Journal of Chemical Theory and Computation 19 (13), 4040-4046, 2023 | 13 | 2023 |
| Fullerene derivatives with oligoethylene–glycol side chains: an investigation on the origin of their outstanding transport properties J Dong, S Sami, DM Balazs, R Alessandri, F Jahani, L Qiu, SJ Marrink, ... Journal of Materials Chemistry C 9 (45), 16217-16225, 2021 | 13 | 2021 |
| Strategies for enhancing the dielectric constant of organic materials S Sami, R Alessandri, JB W. Wijaya, F Grunewald, AH De Vries, ... The Journal of Physical Chemistry C 126 (45), 19462-19469, 2022 | 12 | 2022 |
| Modelling structural properties of cyanine dye nanotubes at coarse-grained level I Patmanidis, PCT Souza, S Sami, RWA Havenith, AH de Vries, ... Nanoscale advances 4 (14), 3033-3042, 2022 | 7 | 2022 |
| Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations C Brasnett, A Kiani, S Sami, S Otto, SJ Marrink Communications chemistry 7 (1), 151, 2024 | 5 | 2024 |
| M-Chem: a modular software package for molecular simulation that spans scientific domains J Witek, JP Heindel, X Guan, I Leven, H Hao, P Naullage, A LaCour, ... Molecular physics 121 (9-10), e2129500, 2023 | 5 | 2023 |
| A Guide to Titratable Martini Simulations S Sami, F Grünewald, PCT Souza, SJ Marrink A Practical Guide to Recent Advances in Multiscale Modeling and Simulation …, 2023 | 5 | 2023 |
| Completely multipolar model as a general framework for many-body interactions as illustrated for water JP Heindel, S Sami, T Head-Gordon Journal of Chemical Theory and Computation 20 (19), 8594-8608, 2024 | 2 | 2024 |
| Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond S Sami, RA LaCour, JP Heindel, T Head-Gordon The Journal of Physical Chemistry Letters 15, 6712-6721, 2024 | 1 | 2024 |
| Organic Materials in Silico: From force field development to predicting dielectric properties S Sami | 1 | 2020 |