B. Samanta, A. Morales-Garcia*, F. Illas, N. Goga*, J. A. Anta*, S. Calero, A. Bieberle-Hutter*, F. Libisch*, A. B. Munoz-Garcia*, M. Pavone*, Maytal Caspary Toroker*, “Challenges of modeling nanostructured materials for photocatalytic water splitting”, Chem. Soc. Rev. 51, 3794 (2022). [Link] IF=54.6
L. Lakhanlal and M. Caspary Toroker*, “Filling the gaps on the relation between electronic conductivity and catalysis of electrocatalysts for water splitting using computational modelling”, Current Opinion in Electrochemistry 101342 (2023). [Link] IF=8.5
M. Caspary Toroker* and M. Pavone,* “Editorial for Special Issue on Computational Materials Science”, Advanced Theory and Simulations 6(10), 7688 (2023). [Link] IF=3.3
L. Bhattacharya and M. Caspary Toroker,* “Factors influencing charge transport at perovskite-charge transport layer interfaces: current strategies, challenges and perspectives based on first-principles studies”, J. Phys. D: Appl. Phys. 57, 412001 (2024) [Link] IF=3.1
P. Gollapali and M. Caspary Toroker,* “Theoretical understanding of water splitting by analyzing nanocatalyst photoabsorption spectra”, Nanophotonics 14, 153 (2025) [Link] IF=6.5
2025
L. Bhattacharya and M. Caspary Toroker,* “Theoretical insights into metal-doped nanostructured hematite catalyst supported by graphene underlayer for photoelectrochemical water splitting applications”, Discover Catalysis 2(1), 1 (2025). [Link] IF=NA
H. Kuperman Benedik, N. Rom, M. Caspary Toroker,* “The effect of sulfur vacancy distribution on charge transport across MoS2 monolayers: a quantum mechanical study”, ACS Materials Au, in press (2025). [Link] IF=5.7
N. Hadari and M. Caspary Toroker,* “A novel algorithm for circumventing the need to model large supercells of mismatched material interfaces”, NPJ Computational Materials 11, 180 (2025). [Link] IF=11.5
2024
N. Snir and M. Caspary Toroker,* “Simulations for charge transfer and photocurrent calculations using hematite for green hydrogen production”, Energy Advances 3, 451 (2024). [Link] IF=N/A
Lakhanlal, O. Rimon, W. Moschkowitsch, G. C. Taguri, L. Elbaz,* “Effect of heat treatment on improving OER activity of NiFeOOH based aerogels: A combined experimental and theoretical study” M. Caspary Toroker,* Molecular Catalysis 561, 114164 (2024). [Link] IF=3.9
J. Mohanraj, B. Samanta, O. Almora, R. Escalante, L. F. Marsal, S. Jenatsch, A. Gadola, B. Ruhstaller, J. A. Anta, M. Caspary Toroker, S. Olthof,* “NiO passivation in perovskite solar cells: from surface reactivity to device performance”, ACS Applied Materials & Interfaces 16, 42835 (2024). [Link] IF=8.3
Y. Elbaz and M. Caspary Toroker,* “From density functional theory to machine learning predictive models for electrical properties of spinel oxides”, Scientific reports 14 (1), 12150 (2024). [Link] IF=4.9
L. Bhattacharya, A. Cohen, M. Caspary Toroker,* “Theoretical understanding of graphene supported hematite photoanode for solar-driven water splitting applications”, Catalysis Today 442, 114912 (2024). [Link] IF=5.2
2023
G. Ben-Melech Stan, S. Blyufer, M. Volk and M. Caspary Toroker*, “The role of electron-electron interaction in charge transport calculations through transition metal dichalcogenides heterojunctions”, Energy Technology 11(4), 2201287 (2023). [Link] IF=4.1
N. Snir and M. Caspary Toroker*, “An efficient method to calculate kinetic energy barriers for surface catalysis”, Adv. Theo. Sim. 2300182 (2023). [Link] IF=3.3
Y. Reichman and M. Caspary Toroker*, “A numeric approach for investigating electron dynamics in zinc-blende semiconductor heterostructures”, Adv. Theo. Sim. 2300155 (2023). [Link] IF=3.3
S. Naghdi, E. Brown, M. Zendehbad, A. Duong, W. Ipsmiller, S. Biswas, M. Caspary Toroker, H. Kazemian, D. Eder*, “Glyphosate adsorption from water using hierarchically porous metal-organic frameworks”, Adv. Func. Mat. 2213862 (2023). [Link] IF=19
P. Ayala, S. Naghdi, S. P. Nandan, S. N. Myakala, J. Rath, H. Saito, P. Guggenberger, L.Lakhanlal, F. Kleitz, M. Caspary Toroker, A. Cherevan, D. Eder*, “The emergence of 2D building units in metal-organic frameworks for photocataytic hydrogen evolution: a case study with COK-47”, Adv. Ener. Mat. 2300961 (2023). [Link] IF=27.8
E. Yohanan and M. Caspary Toroker*, “Controlling water oxidation catalysis through interlayer arrangements and vacancies toward producing clean hydrogen”, J. Phys. Chem. C 127, 15710 (2023). [Link] IF=4.2
Y. Ou, L. P. Twight, B. Samanta, L. Liu, S. Bismas, J. L. Fehrs, N. A. Sagui, J. Villalobos, J. Morales-Santelices, D. Antipin, M. Risch, M. Caspary Toroker,* S. W. Boettcher,* “Cooperative Fe sites on transition metal (oxy) hydroxides drive oxygen evolution activity in base”, Nature Communications 14, 7688 (2023). [Link] IF=16.6
K. Kruczala,* S. Neubert, K. Dhaka, D. Mitoraj, P. Janosikova, C. Adler, I. Krivtsov, J. Patzsch, J. Bloh, J. Biskupek, U. Kaiser, R. K. Hocking, M. Caspary Toroker,* R. Beranek*, “Enhancing photocatalysis: Understanding the mechanistic diversity in photocatalysts modified with single-atom catalytic sites”, Advanced Science 10, 2303571 (2023). [Link] IF=15.1
2022
R. Eppstein and M. Caspary Toroker*, “On the interplay between oxygen vacancies and small polarons in manganese iron spinel oxides”, ACS Materials Au (2022). [Link] IF=4.1
E. Yohanan and M. Caspary Toroker*, “The effect of interlayer stacking arrangements in two dimensional NiOOH on water oxidation catalysis”, Phys. Chem. Chem. Phys. 24, 854 (2022). [Link] IF=3.9.
V. F. Kozokaro, S. Biswas, M. Caspary Toroker*, “Changing your tune on catalytic efficiency: Tuning Cr concentration in La0.3Sr0.7Fe1-xCrxO3-δ perovskite as a cathode in solid oxide electrolysis cell, Comp. Mat. Sci. 210, 111462 (2022). [Link] IF=3.6.
S. Naghdi, A. Giesriegl, A. Cherevan, R. Guillet-Nicolas, J. Wang, S. Biswas, M. Caspary Toroker, F. Kleitz, D. Eder*, “Selective ligand removal to improve accessibility of active sites in hierarchical MOFs for heterogeneous photocatalysis”, Nature Communications 13, 1 (2022). [Link] IF=17.7
J. A. Seijas-Bellido, B. Samanta, K. Valadez-Villalobos, J. J. Gallardo, J. Navas, S. R. G. Balestra, R. M. Madero-Castro, J. M. Vicent-Luna, S. Tao, M. Caspary Toroker, J. A. Ana*, “Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles”, J. Chem. Info. Model 62, 6423 (2022). [Link] IF=6.2
Y. Yao, S. Biswas, M. Caspary Toroker*, R. Robinson*, “Explanation of the opposing shifts in the adsorption edge and the optical resonance in CuFeS2 nanoparticles”, J. Phys. Chem. C. 126, 5592 (2022). [Link] IF=4.2
Y. Elbaz, A. Rosenfeld, N. Anati, M. Caspary Toroker*, “Electronic structure study of various transition metal oxide spinels reveals a possible design strategy for charge transport pathways”, J. Electrochem. Soc. 169, 040542 (2022). [Link] IF=4.3
N. Snir and M. Caspary Toroker*, “Simulations to cover the waterfront for iron oxide catalysis”, ChemPhysChem 23, e202200025 (2022). [Link] IF=3.1
W. Moschkowitsch, B. Samanta, N. Zion, H. C. Honig, D. A. Cullen, M. Caspary Toroker*, L. Elbaz*, NiFe-mixed metal porphyrin aerogels as oxygen evolution reaction catalysts in alkaline electrolysers, Nanoscale 14, 18033 (2022). [Link] IF=8.3
2021
W. Moschkowitsch, S. Gonen, K. Dhaka, N. Zion, Y. Tsur, M. Caspary Toroker*, L. Elbaz*, “Bifunctional PGM-Free Metal Organic Frameworks-based Electrocatalysts for Alkaline Electrolyzers: Trends in the Activity with Different Metal Centers”, Nanoscale 13, 4576 (2021) (2021). [Link] IF=6.9.
R. Attias, K. V. Sankar, K. Dhaka, W. Moschkowitsch, L. Elbaz, M. Caspary Toroker, Y. Tsur*, “Optimization of Ni‐Co‐Fe based catalysts for oxygen evolution reaction by surface and relaxation phenomena analysis”, ChemSusChem 14, 1737 (2021). [Link] IF=8.0.
A. R. Brill, S. Biswas, M. Caspary Toroker, G. de Ruiter*, E. Koren*, “Dipole-Induced Raman Enhancement Using Noncovalent Azobenzene-Functionalized Self-Assembled Monolayers on graphene terraces”, ACS Applied Materials & Interfaces 13, 10271 (2021). [Link] IF=8.8.
S.Biswas and M. Caspary Toroker*, “Using computers to discover materials that generate non-polluting fuels”, Frontiers for Young Minds 9, 1 (2021). [Link] IF=N/A
V. Fidelsky and M. Caspary Toroker*, “Perovskite La0.3Sr0.7Fe0.7Cr0.3O3-delta catalysis raises the bar: preventing unwanted near-surface Sr segregation and SrCO3 precipitation”, Advanced Theory and Simulations 5, 2100173 (2021). [Link] IF=4.0
Y. J. Jang, T. A. Evans, B. Samanta, K. Zeng, M. Caspary Toroker*, K. S. Choi*, “A comparative study of Bi, Sb, BiSb for electrochemical nitrogen reduction leading to a new catalyst design strategy”, J. Materials Chemistry A 9, 20453 (2021). [Link] IF=12.7
A. Reshef and M. Caspary Toroker*, “Novel Method for Assessing Atomic Sources of Flicker Noise in Superconducting Qubits”, NPJ Computational Materials 7, 1 (2021). [Link] IF=13.2.
A. Bhargava, Y. Elbaz, Q. Sam, M. A. Smeaton, L. F. Kourkoutis, M. Caspary Toroker and R. Robinson*, “Enhanced Li-ion diffusion and electrochemical performance in strained-manganese-iron oxide core-shell nanoparticles”, J. Chem. Phys. 155, 144702 (2021). [Link] IF=3.0.
