Publications (last 5 years)
Jump to: 2025 | 2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018
2025
Shifting sands of hardware and software in exascale quantum mechanical simulations (2025)Nature Reviews Physics (E-pub ahead of print/First online). Shinde, R., Filippi, C., Scemama, A. & Jalby, W.https://doi.org/10.1038/s42254-025-00823-7Two-dimensional TiNBr as photocatalyst for overall water splitting (2025)Physical Review Materials , 9(2). Article 025802. Wang, Y., Brocks, G., Tayran, C. & Er, S.https://doi.org/10.1103/PhysRevMaterials.9.025802Strain Engineering: Reduction of Microstrain at the Perovskite Surface via Alkali Metal Chloride Treatment Enhances Stability (2025)ACS Energy Letters, 10(2), 1039-1049. Lee, D.-K., Fykouras, K., Kodalle, T., Moral, R. F., Schwartz, C. P., Tamura, N., Lawler, K. V., Leppert, L. & Sutter-Fella, C. M.https://doi.org/10.1021/acsenergylett.4c03334Analyzing the concentration-dependent Soret coefficient minimum in salt solutions: an overview (2025)Physical chemistry chemical physics, 27(9), 4746-4755. Rudani, B. A., Briels, W. J. & Wiegand, S.https://doi.org/10.1039/D4CP04477K
2024
Conduction Band Tuning by Controlled Alloying of Fe into Cs2AgBiBr6 Double Perovskite Powders (2024)Advanced functional materials, 34(50). Article 2306106. Jöbsis, H. J., Fykouras, K., Reinders, J. W. C., van Katwijk, J., Dorresteijn, J. M., Arens, T., Vollmer, I., Muscarella, L. A., Leppert, L. & Hutter, E. M.https://doi.org/10.1002/adfm.202306106Roadmap on methods and software for electronic structure based simulations in chemistry and materials (2024)Electronic Structure, 6(4). Article 042501. Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., de Jong, W. A., Draxl, C., Filippi, C., Genovese, L., Giannozzi, P., Govind, N., Hammes-Schiffer, S., Hammond, J. R., Hourahine, B., Jain, A., … Windus, T.https://doi.org/10.1088/2516-1075/ad48ecThe entropic origin of the enhancement of liquid diffusion close to a neutral confining surface (2024)The Journal of chemical physics, 161(9). Article 091102. Agosta, L., Briels, W., Hermansson, K. & Dzugutov, M.https://doi.org/10.1063/5.0224016Halide Mixing in Cs2AgBi(IxBr1–x)6 Double Perovskites: A Pathway to Tunable Excitonic Properties (2024)The Journal of physical chemistry C, 128(35), 14767-14775. Biega, R.-I., Jöbsis, H. J., Gijsberg, Z., Hüskens, M., Hutter, E. M. & Leppert, L.https://doi.org/10.1021/acs.jpcc.4c04453Halide perovskites from first principles: From fundamental optoelectronic properties to the impact of structural and chemical heterogeneity (2024)Electronic Structure, 6(3). Article 033002. Filip, M. & Leppert, L.https://doi.org/10.1088/2516-1075/ad5898Temperature-Dependent Chirality in Halide Perovskites (2024)The journal of physical chemistry letters, 15(31), 8057-8064. Pols, M., Brocks, G., Calero, S. & Tao, S.https://doi.org/10.1021/acs.jpclett.4c01629Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark (2024)Journal of chemical theory and computation, 20(14), 6020-6027. Slootman, E., Poltavsky, I., Shinde, R., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.4c00498Temperature-induced migration of electro-neutral interacting colloidal particles (2024)Journal of colloid and interface science, 666, 457-471. Dhont, J. K. G. & Briels, W. J.https://doi.org/10.1016/j.jcis.2024.04.031Defects in Halide Perovskites: Does It Help to Switch from 3D to 2D? (2024)ACS Energy Letters, 9(5), 2343-2350. Xue, H., Chen, Z., Tao, S. & Brocks, G.https://doi.org/10.1021/acsenergylett.4c00702ML-Aided Computational Screening of 2D Materials for Photocatalytic Water Splitting (2024)The journal of physical chemistry letters, 15(18), 4983-4991. Wang, Y., Sorkun, M. C., Brocks, G. & Er, S.https://doi.org/10.1021/acs.jpclett.4c00425Breaking and resurgence of symmetry in the non-Hermitian Su-Schrieffer-Heeger model in photonic waveguides (2024)Physical Review Research, 6(2). Article 023140. Slootman, E., Cherifi, W., Eek, L., Arouca, R., Bergholtz, E. J., Bourennane, M. & Morais Smith, C.https://doi.org/10.1103/PhysRevResearch.6.023140Probing the Reactivity of ZnO with Perovskite Precursors (2024)ACS applied materials & interfaces, 16(12), 14984-14994. Apergi, S., Brocks, G., Tao, S. & Olthof, S.https://doi.org/10.1021/acsami.4c01945Temperature-Dependent Interplay between Structural and Charge Carrier Dynamics in CsMAFA-Based Perovskites (2024)Advanced functional materials, 34(13). Article 2311727. Zhao, J., Liu, X., Wu, Z., Ibrahim, B., Thieme, J., Brocks, G., Tao, S., Bannenberg, L. J. & Savenije, T. J.https://doi.org/10.1002/adfm.202311727Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods (2024)The journal of physical chemistry A, 128(7), 1358-1374. Vysotskiy, V. P., Filippi, C. & Ryde, U.https://doi.org/10.1021/acs.jpca.3c05808Excitons in metal-halide perovskites from first-principles many-body perturbation theory (2024)The Journal of chemical physics, 160(5). Article 050902. Leppert, L.https://doi.org/10.1063/5.0187213Non-monotonic Soret coefficients of aqueous LiCl solutions with varying concentrations (2024)Physical chemistry chemical physics, 26(9), 7830-7836. Lee, N., Mohanakumar, S., Briels, W. J. & Wiegand, S.https://doi.org/10.1039/d3cp06061fData-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting (2024)ACS catalysis, 14(3), 1336-1350. Wang, Y., Brocks, G. & Er, S.https://doi.org/10.1021/acscatal.3c05181Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3 (2024)The Journal of physical chemistry C, 128(3), 1341-1349. Lahnsteiner, J., Rang, M. & Bokdam, M.https://doi.org/10.1021/acs.jpcc.3c06590
2023
Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach (2023)The journal of physical chemistry letters, 14(51), 11565-11572. Apergi, S., Brocks, G. & Tao, S.https://doi.org/10.1021/acs.jpclett.3c02705First principles atomistic theory of halide perovskites (2023)In Halide Perovskite Semiconductors: Structures, Characterization, Properties, and Phenomena (pp. 215-250). Wiley-Blackwell. Leppert, L.https://doi.org/10.1002/9783527829026.ch8Density functional theory study of the structural and electronic properties of single and double acceptor dopants in MX2 monolayers (2023)Physical review B: Covering condensed matter and materials physics, 108(24). Article 245421. Gao, Y. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.108.245421Understanding the evolution of double perovskite band structure upon dimensional reduction (2023)Chemical science, 14(42), 11858-11871. Connor, B. A., Su, A. C., Slavney, A. H., Leppert, L. & Karunadasa, H. I.https://doi.org/10.1039/D3SC03105EThe role of sulfur in sulfur-doped copper(I) iodide p-type transparent conductors (2023)Matter, 6(12), 4306-4320. Mirza, A. S., Pols, M., Soltanpoor, W., Tao, S., Brocks, G. & Morales-Masis, M.https://doi.org/10.1016/j.matt.2023.10.003Phase transitions of LaMnO3 and SrRuO3 from DFT+U based machine learning force fields simulations (2023)Physical review B: Covering condensed matter and materials physics, 108(23). Article 235122. Jansen, T., Brocks, G. & Bokdam, M.https://doi.org/10.1103/PhysRevB.108.235122Impact of Water on Structure Stabilization in Layered Manganese-Oxide for High-Voltage Zinc Storage in Non-Aqueous Electrolyte: Experimental and Theoretical Aspects (2023)Energy Storage Materials, 63. Article 103028. Kim, H. J., Ahn, J., Voronina, N., Yaqoob, N., Bokdam, M., Jeong, J., Park, J. H., Chung, K. Y., Kaghazchi, P. & Myung, S.-T.https://doi.org/10.1016/j.ensm.2023.103028Right band gaps for the right reason at low computational cost with a meta-GGA (2023)Physical Review Materials , 7(9). Article 093803. Lebeda, T., Aschebrock, T., Sun, J., Leppert, L. & Kümmel, S.https://doi.org/10.1103/PhysRevMaterials.7.093803Chemical Mapping of Excitons in Halide Double Perovskites (2023)Nano letters, 23(17), 8155–8161. Biega, R. I., Chen, Y., Filip, M. R. & Leppert, L.https://doi.org/10.1021/acs.nanolett.3c02285Multifunctional Additive CdAc2 for Efficient Perovskite-Based Solar Cells (2023)Advanced materials, 35(32). Article 2211806. Ren, N., Wang, P., Jiang, J., Li, R., Han, W., Liu, J., Zhu, Z., Chen, B., Xu, Q., Li, T., Shi, B., Huang, Q., Zhang, D., Apergi, S., Brocks, G., Zhu, C., Tao, S., Zhao, Y. & Zhang, X.https://doi.org/10.1002/adma.202211806Towards an Inclusive and Representative Academic Landscape (2023)European review, 31(4), 382-390. Leppert, L., Solymosi, K. & Galligan, Y.https://doi.org/10.1017/S1062798723000108In Situ IR Spectroscopy Studies of Atomic Layer-Deposited SnO2 on Formamidinium-Based Lead Halide Perovskite (2023)ACS applied materials & interfaces, 15(31), 38018-38028. Bracesco, A. E. A., Jansen, J. W. P., Xue, H., Zardetto, V., Brocks, G., Kessels, W. M. M., Tao, S. & Creatore, M.https://doi.org/10.1021/acsami.3c05647Revisiting the origin of the bending in group 2 metallocenes AeCp (Ae = Be–Ba) (2023)Physical chemistry chemical physics, 25(30), 20657-20667. Sergeieva, T., Demirer, T. I., Wuttke, A., Mata, R. A., Schäfer, A., Linker, G.-j. & Andrada, D. M.https://doi.org/10.1039/D2CP05020JMinimizing the Interface-Driven Losses in Inverted Perovskite Solar Cells and Modules (2023)ACS Energy Letters, 8(6), 2532-2542. Zhang, X., Qiu, W., Apergi, S., Singh, S., Marchezi, P., Song, W., Sternemann, C., Elkhouly, K., Zhang, D., Aguirre, A., Merckx, T., Krishna, A., Shi, Y., Bracesco, A., van Helvoirt, C., Bens, F., Zardetto, V., D’Haen, J., Yu, A., … Poortmans, J.https://doi.org/10.1021/acsenergylett.3c00697Mapping charge-transfer excitations in Bacteriochlorophyll dimers from first principles (2023)Electronic Structure, 5(2). Article 024006. Hashemi, Z., Knodt, M., Marques, M. R. G. & Leppert, L.https://doi.org/10.1088/2516-1075/acd28eDelocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides (2023)The Journal of chemical physics, 158(19). Article 195102. Volpert, S., Hashemi, Z., Foerster, J. M., Marques, M. R. G., Schelter, I., Kümmel, S. & Leppert, L.https://doi.org/10.1063/5.0139691Dynamic Distortions of Quasi-2D Ruddlesden-Popper Perovskites at Elevated Temperatures: Influence on Thermal and Electronic Properties (2023)The Journal of physical chemistry C, 127(19), 9183–9195. Biega, R.-I., Bokdam, M., Herrmann, K., Mohanraj, J., Skrybeck, D., Thelakkat, M., Retsch, M. & Leppert, L.https://doi.org/10.1021/acs.jpcc.3c01634TREXIO: A file format and library for quantum chemistry (2023)The Journal of chemical physics, 158(17). Article 174801. Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Landinez Borda, E. J., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. d. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A.https://doi.org/10.1063/5.0148161Emergence of Rashba-/Dresselhaus effects in Ruddlesden–Popper halide perovskites with octahedral rotations (2023)Journal of physics: Condensed matter, 35(17), 174001. Article 174001. Krach, S., Forero-Correa, N., Biega, R.-I., Reyes-Lillo, S. E. & Leppert, L.https://doi.org/10.1088/1361-648X/acbd0cEdge reconstruction of 2D-Xene (X = Si, Ge, Sn) zigzag nanoribbons (2023)Physica E, 148. Article 115655. Gao, Y. & Brocks, G.https://doi.org/10.1016/j.physe.2023.115655General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers (2023)The Journal of chemical physics, 158(10). Article 104901. Jager, P. M., Briels, W. J. & Slot, J. J. M.https://doi.org/10.1063/5.0138244Critical Influence of Organic A′-Site Ligand Structure on 2D Perovskite Crystallization (2023)Small, 19(12). Article 2206787. Qin, Z., Xue, H., Qin, M., Li, Y., Wu, X., Wu, W. R., Su, C. J., Brocks, G., Tao, S. & Lu, X.https://doi.org/10.1002/smll.202206787First-principles study of the magnetic exchange forces between the RuO2(110) surface and Fe tip (2023)ChemPhysChem, 24(5). Article e202200429. Liang, Q., Brocks, G. & Bieberle-Hütter, A.https://doi.org/10.1002/cphc.202200429Unraveling the Broadband Emission in Mixed Tin-Lead Layered Perovskites (2023)Advanced Optical Materials, 11(4). Article 2202038. Fang, H. H., Tekelenburg, E. K., Xue, H., Kahmann, S., Chen, L., Adjokatse, S., Brocks, G., Tao, S. & Loi, M. A.https://doi.org/10.1002/adom.202202038Thermodynamic Origin of the Photostability of the Two-Dimensional Perovskite PEA2Pb(I1-xBrx)4 (2023)ACS Energy Letters, 8(2), 943-949. Chen, Z., Xue, H., Brocks, G., Bobbert, P. A. & Tao, S.https://doi.org/10.1021/acsenergylett.2c02463Disorder to order: how halide mixing in MAPbI3−xBrx perovskites restricts MA dynamics (2023)Journal of Materials Chemistry A, 11(9), 4587-4597. Fykouras, K., Lahnsteiner, J., Leupold, N., Tinnemans, P., Moos, R., Panzer, F., de Wijs, G. A., Bokdam, M., Grüninger, H. & Kentgens, A. P. M.https://doi.org/10.1039/d2ta09069dCompound Defects in Halide Perovskites: A First-Principles Study of CsPbI3 (2023)The Journal of physical chemistry C, 127(2), 1189-1197. Xue, H., Vicent-Luna, J. M., Tao, S. & Brocks, G.https://doi.org/10.1021/acs.jpcc.2c06789
2022
Overlapping hydration shells in salt solutions causing non-monotonic Soret coefficients with varying concentration (2022)Physical chemistry chemical physics, 24(44), 27380-27387. Mohanakumar, S., Kriegs, H., Briels, W. J. & Wiegand, S.https://doi.org/10.1039/d2cp04089aTuning Defects in a Halide Double Perovskite with Pressure (2022)Journal of the American Chemical Society, 144(45), 20763-20772. Wolf, N. R., Jaffe, A., Slavney, A. H., Mao, W. L., Leppert, L. & Karunadasa, H. I.https://doi.org/10.1021/jacs.2c08607Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization (2022)Journal of chemical theory and computation, 18(11), 6722-6731. Shepard, S., Panadés-Barrueta, R. L., Moroni, S., Scemama, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.2c00769Light-tunable three-phase coexistence in mixed halide perovskites (2022)Physical review B: Covering condensed matter and materials physics, 106(13). Article 134110. Chen, Z., Brocks, G., Tao, S. & Bobbert, P. A.https://doi.org/10.1103/PhysRevB.106.134110Calculating interface transport parameters at finite temperatures: Nonmagnetic interfaces (2022)Physical review B: Covering condensed matter and materials physics, 106(11). Article 115425. Gupta, K., Liu, R., Wesselink, R. J. H., Yuan, Z. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.106.115425Decomposition of Organic Perovskite Precursors on MoO3: Role of Halogen and Surface Defects (2022)ACS applied materials & interfaces, 14(30), 34208-34219. Apergi, S., Koch, C., Brocks, G., Olthof, S. & Tao, S.https://doi.org/10.1021/acsami.1c20847Diammonium-Mediated Perovskite Film Formation for High-Luminescence Red Perovskite Light-Emitting Diodes (2022)Advanced materials, 34(30). Article 2202042. Li, N., Apergi, S., Chan, C. C. S., Jia, Y., Xie, F., Liang, Q., Li, G., Wong, K. S., Brocks, G., Tao, S. & Zhao, N.https://doi.org/10.1002/adma.202202042Calculating the spin memory loss at Cu|metal interfaces from first principles (2022)Physical review B: Covering condensed matter and materials physics, 106(1). Article 014401. Liu, R., Gupta, K., Kelly, P. J. & Yuan, Z.https://doi.org/10.1103/PhysRevB.106.014401Charge Reservoirs in an Expanded Halide Perovskite Analog: Enhancing High-Pressure Conductivity through Redox-Active Molecules (2022)Angewandte Chemie (international edition), 61(25). Article e202202911. Matheu, R., Ke, F., Breidenbach, A., Wolf, N. R., Lee, Y., Liu, Z., Leppert, L., Lin, Y. & Karunadasa, H. I.https://doi.org/10.1002/anie.202202911Intrinsic defects in primary halide perovskites: A first-principles study of the thermodynamic trends (2022)Physical Review Materials , 6(5). Article 055402. Xue, H., Brocks, G. & Tao, S.https://doi.org/10.1103/PhysRevMaterials.6.055402Large Scale Hydrodynamically Coupled Brownian Dynamics Simulations of Polymer Solutions Flowing through Porous Media (2022)Polymers, 14(7). Article 1422. Ahuja, V. R., van der Gucht, J. & Briels, W.https://doi.org/10.3390/polym14071422A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium-The Role of Grain Boundaries (2022)The Journal of physical chemistry C, 126(13), 5950-5959. Onwudinanti, C., Pols, M., Brocks, G., Koelman, V., Van Duin, A. C. T., Morgan, T. & Tao, S.https://doi.org/10.1021/acs.jpcc.1c08776Editorial: Many-Body Green’s Functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems (2022)Frontiers in Chemistry, 10. Article 866492. Dvorak, M., Baumeier, B., Golze, D., Leppert, L. & Rinke, P.https://doi.org/10.3389/fchem.2022.866492Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes (2022)Journal of chemical theory and computation, 18(2), 1089-1095. Cuzzocrea, A., Moroni, S., Scemama, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.1c01162Anti-Ferromagnetic RuO2: A Stable and Robust OER Catalyst over a Large Range of Surface Terminations (2022)The Journal of physical chemistry C, 126(3), 1337-1345. Liang, Q., Bieberle-Hütter, A. & Brocks, G.https://doi.org/10.1021/acs.jpcc.1c08700Energy Derivatives in Real-Space Diffusion Monte Carlo (2022)Journal of chemical theory and computation, 18(1), 118-123. van Rhijn, J., Filippi, C., De Palo, S. & Moroni, S.https://doi.org/10.1021/acs.jctc.1c00496Anharmonic lattice dynamics in large thermodynamic ensembles with machine-learning force fields: CsPbBr3, a phonon liquid with Cs rattlers (2022)Physical review B: Covering condensed matter and materials physics, 105(2). Article 024302. Lahnsteiner, J. & Bokdam, M.https://doi.org/10.1103/PhysRevB.105.024302
2021
First-principles calculations of defects in metal halide perovskites: A performance comparison of density functional (2021)Physical Review Materials , 5(12). Article 125408. Xue, H., Brocks, G. & Tao, S.https://doi.org/10.1103/PhysRevMaterials.5.125408Spin Hall effect in a thin Pt film (2021)Physical review B: Covering condensed matter and materials physics, 104(22). Article L220411. Nair, R. S., Rang, M. S. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.104.L220411Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2 (2021)The Journal of physical chemistry B, 125(51), 13886-13895. Mitev, P. D., Briels, W. J. & Hermansson, K.https://doi.org/10.1021/acs.jpcb.1c06123Magnetic moment quenching in small Pd clusters in solution (2021)European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, 75. Article 309. Hammon, S., Leppert, L. & Kümmel, S.https://doi.org/10.1140/epjd/s10053-021-00322-11D metallic states at 2D transition metal dichalcogenide semiconductor heterojunctions (2021)npj 2D Materials and Applications, 5(1). Article 43. Krishnamurthi, S. & Brocks, G.https://doi.org/10.1038/s41699-021-00224-1Spin transport at finite temperatures: A first-principles study for ferromagnetic|nonmagnetic interfaces (2021)Physical review B: Covering condensed matter and materials physics, 104(20). Article 205426. Gupta, K., Wesselink, R. J. H., Yuan, Z. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.104.205426Multifunctional Molecule Engineered SnO2 for Perovskite Solar Cells with High Efficiency and Reduced Lead Leakage (2021)Solar energy, 5(10). Article 2100464. Zhang, J., Li, R., Apergi, S., Wang, P., Shi, B., Jiang, J., Ren, N., Han, W., Huang, Q., Brocks, G., Zhao, Y., Tao, S. & Zhang, X.https://doi.org/10.1002/solr.202100464Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX3(X = I, Br, Cl) Perovskites (2021)The Journal of physical chemistry C, 125(38), 21077-21086. Bokdam, M., Lahnsteiner, J. & Sarma, D. D.https://doi.org/10.1021/acs.jpcc.1c06835Cover Feature: Tailoring the Performance of ZnO for Oxygen Evolution by Effective Transition Metal Doping (ChemSusChem 15/2021) (2021)ChemSusChem, 14(15), 3028-3028. Liang, Q., Brocks, G., Sinha, V. & Bieberle‐Hütter, A.https://doi.org/10.1002/cssc.202101375Tailoring the Performance of ZnO for Oxygen Evolution by Effective Transition Metal Doping (2021)ChemSusChem, 14(15), 3064-3073. Liang, Q., Brocks, G., Sinha, V. & Bieberle-Hütter, A.https://doi.org/10.1002/cssc.202100715Tin deposition on ruthenium and its influence on blistering in multi-layer mirrors (2021)Physical chemistry chemical physics, 23(25), 13878-13884. Onwudinanti, C., Brocks, G., Koelman, V., Morgan, T. & Tao, S.https://doi.org/10.1039/d1cp01082dHalogen vacancy migration at surfaces of CsPbBr3perovskites: Insights from density functional theory (2021)Journal of Physics: Energy, 3(3). Article 034017. Biega, R. I. & Leppert, L.https://doi.org/10.1088/2515-7655/ac10feOptical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation (2021)Physical Review Materials , 5(7). Article 074601. Varrassi, L., Liu, P., Yavas, Z. E., Bokdam, M., Kresse, G. & Franchini, C.https://doi.org/10.1103/PhysRevMaterials.5.074601Motility-induced inter-particle correlations and dynamics: a microscopic approach for active Brownian particles (2021)Soft matter, 17(22), 5613-5632. Dhont, J. K. G., Park, G. W. & Briels, W. J.https://doi.org/10.1039/d1sm00426cTailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene (2021)Journal of chemical theory and computation, 17(6), 3426-3434. Dash, M., Moroni, S., Filippi, C. & Scemama, A.https://doi.org/10.1021/acs.jctc.1c00212Spin-flip diffusion length in 5d transition metal elements: A first-principles benchmark (2021)Physical review letters, 126(19). Article 196601. Nair, R. S., Barati, E., Gupta, K., Yuan, Z. & Kelly, P. J.https://doi.org/10.1103/PhysRevLett.126.196601Unified theory for light-induced halide segregation in mixed halide perovskites (2021)Nature communications, 12(1). Article 2687. Chen, Z., Brocks, G., Tao, S. & Bobbert, P. A.https://doi.org/10.1038/s41467-021-23008-zFully resolved currents from quantum transport calculations (2021)Physical review B: Covering condensed matter and materials physics, 103(19). Article 195406. Nair, R. S. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.103.195406Oxygen evolution reaction (OER) mechanism under alkaline and acidic conditions (2021)Journal of Physics: Energy, 3(2). Article 026001. Liang, Q., Brocks, G. & Bieberle-Hütter, A.https://doi.org/10.1088/2515-7655/abdc85Assessment of the ab initio Bethe−Salpeter equation approach for the low-lying excitation energies of bacteriochlorophylls and chlorophylls (2021)The journal of physical chemistry A, 125(10), 2163-2172. Hashemi, Z. & Leppert, L.https://doi.org/10.1021/acs.jpca.1c01240Chemically Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites (2021)The journal of physical chemistry letters, 12(8), 2057-2063. Biega, R. I., Filip, M. R., Leppert, L. & Neaton, J. B.https://doi.org/10.1021/acs.jpclett.0c03579First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent (2021)The Journal of chemical physics, 154(4). Article 044106. De Queiroz, T. B., De Figueroa, E. R., Coutinho-Neto, M. D., Maciel, C. D., Tapavicza, E., Hashemi, Z. & Leppert, L.https://doi.org/10.1063/5.0029727Microscopic (dis)order and dynamics of cations in mixed FA/MA lead halide perovskites (2021)The Journal of physical chemistry C, 125, 1742-1753. Grueninger, H., Bokdam, M., Leupold, N., Tinnemans, P., Moos, R., de Wijs, G., Panzer, F. & Kentgens, A.https://doi.org/10.1021/acs.jpcc.0c10042Phenylalkylammonium passivation enables perovskite light emitting diodes with record high-radiance operational lifetime: the chain length matters (2021)Nature communications, 12(1). Article 644. Guo, Y., Apergi, S., Li, N., Chen, M., Yin, C., Yuan, Z., Gao, F., Xie, F., Brocks, G., Tao, S. & Zhao, N.https://doi.org/10.1038/s41467-021-20970-6Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression (2021)The journal of physical chemistry letters, 12(1), 532-536. Girdzis, S. P., Lin, Y., Leppert, L., Slavney, A. H., Park, S., Chapman, K. W., Karunadasa, H. I. & Mao, W. L.https://doi.org/10.1021/acs.jpclett.0c03412
2020
Nanoscale work function contrast induced by decanethiol self-assembled monolayers on Au(111) (2020)Langmuir, 36(42), 12745-12754. Tsvetanova, M., Oldenkotte, V. J. S., Candelaria Bertolino, M., Gao, Y., Siekman, M. H., Huskens, J., Zandvliet, H. J. W. & Sotthewes, K.https://doi.org/10.1021/acs.langmuir.0c02535One-dimensional electronic instabilities at the edges of MoS2 (2020)Physical review B: Covering condensed matter and materials physics, 102(16). Article 165142. Krishnamurthi, S., Farmanbar, M. & Brocks, G.https://doi.org/10.1103/PhysRevB.102.165142Precise Control of Perovskite Crystallization Kinetics via Sequential A-Site Doping (2020)Advanced materials, 32(42). Article 2004630. Qin, M., Xue, H., Zhang, H., Hu, H., Liu, K., Li, Y., Qin, Z., Ma, J., Zhu, H., Yan, K., Fang, G., Li, G., Jeng, U. S., Brocks, G., Tao, S. & Lu, X.https://doi.org/10.1002/adma.202004630Spin/charge density waves at the boundaries of transition metal dichalcogenides (2020)Physical review B: Covering condensed matter and materials physics, 102(16). Article 161106. Krishnamurthi, S. & Brocks, G.https://doi.org/10.1103/PhysRevB.102.161106Engineering the Phases and Heterostructures of Ultrathin Hybrid Perovskite Nanosheets (2020)Advanced materials, 32(34). Article 2002392. Sun, Y., Yin, Y., Pols, M., Zhong, J., Huang, Z., Liu, B., Liu, J., Wang, W., Xie, H., Zhan, G., Zhou, Z., Zhang, W., Wang, P., Zha, C., Jiang, X., Ruan, Y., Zhu, C., Brocks, G., Wang, X., … Huang, W.https://doi.org/10.1002/adma.202002392Microscopic Degradation in Formamidinium-Cesium Lead Iodide Perovskite Solar Cells under Operational Stressors (2020)Joule, 4(8), 1743-1758. Li, N., Luo, Y., Chen, Z., Niu, X., Zhang, X., Lu, J., Kumar, R., Jiang, J., Liu, H., Guo, X., Lai, B., Brocks, G., Chen, Q., Tao, S., Fenning, D. P. & Zhou, H.https://doi.org/10.1016/j.joule.2020.06.005Tuning the electronic levels of NiO with alkali halides surface modifiers for perovskite solar cells (2020)Physical Review Materials , 4(8). Article 085403. Apergi, S., Brocks, G. & Tao, S.https://doi.org/10.1103/PhysRevMaterials.4.085403Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization (2020)Journal of chemical theory and computation, 16(7), 4203-4212. Cuzzocrea, A., Scemama, A., Briels, W. J., Moroni, S. & Filippi, C.https://doi.org/10.1021/acs.jctc.0c00147The Impacts and Origins of A-site Instability in Formamidinium-Cesium Lead Iodide Perovskite Solar Cells under Extended Operation (2020)In 2020 47th IEEE Photovoltaic Specialists Conference, PVSC 2020 (pp. 626-628). Article 9300973 (Conference Record of the IEEE Photovoltaic Specialists Conference; Vol. 2020-June). IEEE. Luo, Y., Li, N., Chen, Z., Niu, X., Kumar, R. E., Jiang, J., Liu, H., Chen, O., Lai, B., Brocks, G., Shuxia, T., Zhou, H. & Fenning, D. P.https://doi.org/10.1109/PVSC45281.2020.9300973Hydrogen diffusion out of ruthenium - an ab initio study of the role of adsorbates (2020)Physical chemistry chemical physics, 22(15), 7935-7941. Onwudinanti, C., Brocks, G., Koelman, V., Morgan, T. & Tao, S.https://doi.org/10.1039/d0cp00448kDisorder Dependence of Interface Spin Memory Loss (2020)Physical review letters, 124(8). Article 087702. Gupta, K., Wesselink, R. J. H., Liu, R., Yuan, Z. & Kelly, P. J.https://doi.org/10.1103/PhysRevLett.124.087702Excited-state calculations with quantum Monte Carlo (2020)In Quantum Chemistry and Dynamics of Excited States: Methods and Applications (pp. 1). Wiley. Feldt, J. & Filippi, C.https://doi.org/10.1002/9781119417774.ch8Understanding Trends in Molecular Bond Angles (2020)The journal of physical chemistry A, 124(7), 1306-1311. Linker, G.-J., van Duijnen, P. T. & Broer, R.https://doi.org/10.1021/acs.jpca.9b10248Competing effects of strain and vacancy defect on thermal conductivity of silicene: A computational study (2020)Computational materials science, 173. Article 109407. Barati, M., Vazifehshenas, T., Salavati-fard, T. & Farmanbar, M.https://doi.org/10.1016/j.commatsci.2019.109407Many-body effects due to the electron-electron interaction in silicene under an applied exchange field: The case of valley-spin coupling (2020)Journal of Applied Physics, 127(5). Article 054305. Mirzaei, M., Vazifehshenas, T., Salavati-Fard, T., Farmanbar, M. & Tanatar, B.https://doi.org/10.1063/1.5116786
2019
DFT study of itinerant ferromagnetism in p-doped monolayers of MoS2 (2019)Physical review B: Covering condensed matter and materials physics, 100(23). Article 235440. Gao, Y., Ganguli, N. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.100.235440Enhanced Incorporation of Guanidinium in Formamidinium-Based Perovskites for Efficient and Stable Photovoltaics: The Role of Cs and Br (2019)Advanced functional materials, 29(48). Article 1905739. Zhou, Y., Xue, H., Jia, Y. H., Brocks, G., Tao, S. & Zhao, N.https://doi.org/10.1002/adfm.201905739Nonmonotonic Stress Relaxation after Cessation of Steady Shear Flow in Supramolecular Assemblies (2019)Physical review letters, 123(21). Article 218003. Hendricks, J., Louhichi, A., Metri, V., Fournier, R., Reddy, N., Bouteiller, L., Cloitre, M., Clasen, C., Vlassopoulos, D. & Briels, W. J.https://doi.org/10.1103/PhysRevLett.123.218003Monolayer Nitrides Doped with Transition Metals as Efficient Catalysts for Water Oxidation: The Singular Role of Nickel (2019)The Journal of physical chemistry C, 123(43), 26289-26298. Liang, Q., Brocks, G., Zhang, X. & Bieberle-Hütter, A.https://doi.org/10.1021/acs.jpcc.9b06704The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation (2019)Physical chemistry chemical physics, 21(35), 18988-18998. Nifosì, R., Mennucci, B. & Filippi, C.https://doi.org/10.1039/c9cp03722eExcited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries (2019)Journal of chemical theory and computation, 15(9), 4896-4906. Dash, M., Feldt, J., Moroni, S., Scemama, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.9b00476Boosting the Performance of WO3/n-Si Heterostructures for Photoelectrochemical Water Splitting: from the Role of Si to Interface Engineering (2019)Advanced energy materials, 9(26). Article 1900940. Zhao, Y., Brocks, G., Genuit, H., Lavrijsen, R., Verheijen, M. A. & Bieberle-Hütter, A.https://doi.org/10.1002/aenm.201900940Itinerant ferromagnetism in p-doped monolayers of MoS2 (2019)Physical review B: Covering condensed matter and materials physics, 99(22). Article 220406. Gao, Y., Ganguli, N. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.99.220406Absolute energy level positions in tin- and lead-based halide perovskites (2019)Nature communications, 10(1). Article 2560. Tao, S., Schmidt, I., Brocks, G., Jiang, J., Tranca, I., Meerholz, K. & Olthof, S.https://doi.org/10.1038/s41467-019-10468-7Evidence of Spin Frustration in a Vanadium Diselenide Monolayer Magnet (2019)Advanced materials, 31(23). Article 1901185. Wong, P. K. J., Zhang, W., Bussolotti, F., Yin, X., Herng, T. S., Zhang, L., Huang, Y. L., Vinai, G., Krishnamurthi, S., Bukhvalov, D. W., Zheng, Y. J., Chua, R., N'Diaye, A. T., Morton, S. A., Yang, C. Y., Ou Yang, K. H., Torelli, P., Chen, W., Goh, K. E. J., … Wee, A. T. S.https://doi.org/10.1002/adma.201901185First-principles study of the melting temperature of MgO (2019)Physical review B: Covering condensed matter and materials physics, 99(18). Article 184103. Rang, M. & Kresse, G.https://doi.org/10.1103/PhysRevB.99.184103Taming the complexity of donor-acceptor stenhouse adducts: Infrared motion pictures of the complete switching pathway (2019)Journal of the American Chemical Society, 141(18), 7376-7384. Zulfikri, H., Koenis, M. A. J., Lerch, M. M., Di Donato, M., Szymański, W., Filippi, C., Feringa, B. L. & Buma, W. J.https://doi.org/10.1021/jacs.9b00341Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells (2019)Nature energy, 4(5), 408-415. Li, N., Tao, S., Chen, Y., Niu, X., Onwudinanti, C. K., Hu, C., Qiu, Z., Xu, Z., Zheng, G., Wang, L., Zhang, Y., Li, L., Liu, H., Lun, Y., Hong, J., Wang, X., Liu, Y., Xie, H., Gao, Y., … Zhou, H.https://doi.org/10.1038/s41560-019-0382-6Calculating spin transport properties from first principles: Spin currents (2019)Physical review B: Covering condensed matter and materials physics, 99(14). Article 144409. Wesselink, R. J. H., Gupta, K., Yuan, Z. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.99.144409A theoretical study of collective plasmonic excitations in double-layer silicene at finite temperature (2019)Journal of Applied Physics, 125(10). Article 104302. Dadkhah, N., Vazifehshenas, T., Farmanbar, M. & Salavati-Fard, T.https://doi.org/10.1063/1.5083200Brownian dynamics investigation of the Boltzmann superposition principle for orthogonal superposition rheology (2019)The Journal of chemical physics, 150(1). Article 014903. Metri, V. & Briels, W. J.https://doi.org/10.1063/1.5080333
2018
Coarse-Grained Simulations of Three-Armed Star Polymer Melts and Comparison with Linear Chains (2018)The Journal of physical chemistry B, 122(44), 10210-10218. Liu, L., Den Otter, W. K. & Briels, W. J.https://doi.org/10.1021/acs.jpcb.8b03104Mesoscale Simulations of the Rheology of Filled Styrene–Butadiene Compounds (2018)Macromolecular theory and simulations, 27(5). Article 1800014. Fitzgerald, B. W., den Otter, W. K., Luding, S. & Briels, W. J.https://doi.org/10.1002/mats.201800014Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo (2018)Journal of chemical theory and computation, 14(8), 4176-4182. Dash, M., Moroni, S., Scemama, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.8b00393Plasmon-phonon coupling in a valley-spin-polarized two-dimensional electron system: A theoretical study on monolayer silicene (2018)Physical review B: Covering condensed matter and materials physics, 98(4). Article 045429. Mirzaei, M., Vazifehshenas, T., Salavati-Fard, T., Farmanbar, M. & Tanatar, B.https://doi.org/10.1103/PhysRevB.98.045429Non-local stresses in highly non-uniformly flowing suspensions: The shear-curvature viscosity (2018)The Journal of chemical physics, 149(1). Article 014903. Jin, H., Kang, K., Ahn, K. H., Briels, W. J. & Dhont, J. K. G.https://doi.org/10.1063/1.5035268Photoprogramming Allostery in Human Serum Albumin (2018)Bioconjugate chemistry, 29(7), 2215-2224. Putri, R. M., Zulfikri, H., Fredy, J. W., Juan, A., Tananchayakul, P., Cornelissen, J. J. L. M., Koay, M. S. T., Filippi, C. & Katsonis, N.https://doi.org/10.1021/acs.bioconjchem.8b00184Calculating the transport properties of magnetic materials from first principles including thermal and alloy disorder, noncollinearity, and spin-orbit coupling (2018)Physical review B: Covering condensed matter and materials physics, 97(21). Article 214415. Starikov, A. A., Liu, Y., Yuan, Z. & Kelly, P. J.https://doi.org/10.1103/PhysRevB.97.214415Intrinsic Conformational Preferences and Interactions in α-Synuclein Fibrils: Insights from Molecular Dynamics Simulations (2018)Journal of chemical theory and computation, 14(6), 3298-3310. Ilie, I. M., Nayar, D., den Otter, W. K., van der Vegt, N. F. A. & Briels, W. J.https://doi.org/10.1021/acs.jctc.8b00183Red-shifting and blue-shifting OH groups on metal oxide surfaces-towards a unified picture (2018)Physical chemistry chemical physics, 20(18), 12678-12687. Kebede, G. G., Mitev, P. D., Briels, W. J. & Hermansson, K.https://doi.org/10.1039/c8cp00741aPlasmon modes in monolayer and double-layer black phosphorus under applied uniaxial strain (2018)Journal of Applied Physics, 123(17). Article 174301. Saberi-Pouya, S., Vazifehshenas, T., Saleh, M., Farmanbar, M. & Salavati-Fard, T.https://doi.org/10.1063/1.5023486Physical Networks from Multifunctional Telechelic Star Polymers: A Rheological Study by Experiments and Simulations (2018)Macromolecules, 51(8), 2872-2886. Metri, V., Louhichi, A., Yan, J., Baeza, G. P., Matyjaszewski, K., Vlassopoulos, D. & Briels, W. J.https://doi.org/10.1021/acs.macromol.7b02613Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding (2018)Chemistry : a European journal, 24(21), 5538-5550. Alessandri, R., Zulfikri, H., Autschbach, J. & Bolvin, H.https://doi.org/10.1002/chem.201705748Phononic thermal conductivity in silicene: The role of vacancy defects and boundary scattering (2018)Journal of physics: Condensed matter, 30(15). Article 155307. Barati, M., Vazifehshenas, T., Salavati-Fard, T. & Farmanbar, M.https://doi.org/10.1088/1361-648X/aab422Hydrodynamically Coupled Brownian Dynamics: A coarse-grain particle-based Brownian dynamics technique with hydrodynamic interactions for modeling self-developing flow of polymer solutions (2018)The Journal of chemical physics, 148(3). Article 034902. Ahuja, V. R., van der Gucht, J. & Briels, W. J.https://doi.org/10.1063/1.5006627A Mesoscopic Model with Vectorial Structure Parameter for Interacting Star Polymers (2018)Macromolecular theory and simulations, 27(1). Article 1700069 . Fitzgerald, B. W. & Briels, W. J.https://doi.org/10.1002/mats.201700069