Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Projector augmented-wave method

Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732

Special points for Brillouin-zone integrations

Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721

Self-Consistent Equations Including Exchange and Correlation Effects

Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135

Nanoscale Alloying, Phase-Segregation, and Core−Shell Evolution of Gold−Platinum Nanoparticles and Their Electrocatalytic Effect on Oxygen Reduction Reaction

Wanjala, B. N., Luo, J., Loukrakpam, R., Fang, B., Mott, D., Njoki, P. N., Engelhard, M., Naslund, H. R., Wu, J. K., Wang, L., et al. (2010) · Chemistry of Materials · doi:10.1021/cm101109e · Cited by 226

Dynamical multiferroicity

Juraschek, D. M., Fechner, M., Balatsky, A. V., & Spaldin, N. A. (2017) · Physical Review Materials · doi:10.1103/physrevmaterials.1.014401 · Cited by 219

A Robust Sulfonate-Based Metal–Organic Framework with Permanent Porosity for Efficient CO2 Capture and Conversion

Zhang, G., Wei, G., Liu, Z., Oliver, S. R. J., & Fei, H. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b02511 · Cited by 217

Nitrogen doped MoS 2 nanosheets synthesized via a low-temperature process as electrocatalysts with enhanced activity for hydrogen evolution reaction

Li, R., Yang, L., Xiong, T., Wu, Y., Cao, L., Yuan, D., & Zhou, W. (2017) · Journal of Power Sources · doi:10.1016/j.jpowsour.2017.04.060 · Cited by 213

Exploring the synergy of 2D MXene-supported black phosphorus quantum dots in hydrogen and oxygen evolution reactions

Zhu, X.-D., Xie, Y., & Liu, Y.-T. (2018) · Journal of Materials Chemistry A · doi:10.1039/c8ta08374f · Cited by 208

Coexistence of Weyl fermion and massless triply degenerate nodal points

Weng, H., Fang, C., Fang, Z., & Dai, X. (2016) · Physical Review B · doi:10.1103/physrevb.94.165201 · Cited by 201

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2

Zhao, S., Stocks, G. M., & Zhang, Y. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp05161h · Cited by 206

Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys

Olsson, P., Abrikosov, I. A., & Wallenius, J. (2006) · Physical Review B · doi:10.1103/physrevb.73.104416 · Cited by 203

Selective Heterogeneous CO2 Electroreduction to Methanol

Back, S., Kim, H., & Jung, Y. (2015) · ACS Catalysis · doi:10.1021/cs501600x · Cited by 201

Lowering Charge Transfer Barrier of LiMn2O4 via Nickel Surface Doping To Enhance Li+ Intercalation Kinetics at Subzero Temperatures

Zhang, W., Sun, X., Tang, Y., Xia, H., Zeng, Y., Qiao, L., Zhu, Z., Lv, Z., Zhang, Y., Ge, X., et al. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.9b05531 · Cited by 201

Broadband Terahertz Generation via the Interface Inverse Rashba-Edelstein Effect

Zhou, C., Liu, Y. P., Wang, Z., Ma, S. J., Jia, M. W., Wu, R. Q., Zhou, L., Zhang, W., Liu, M. K., Wu, Y. Z., et al. (2018) · Physical Review Letters · doi:10.1103/physrevlett.121.086801 · Cited by 199

Metal bond strength regulation enables large-scale synthesis of intermetallic nanocrystals for practical fuel cells

(2024) · doi:10.1038/s41563-024-01901-4 · Cited by 195

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., & Vázquez-Mayagoitia, Á. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00367-7 · Cited by 194

Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

Ouyang, M., Papanikolaou, K. G., Boubnov, A., Hoffman, A. S., Giannakakis, G., Bare, S. R., Stamatakis, M., Flytzani-Stephanopoulos, M., & Sykes, E. C. H. (2021) · Nature Communications · doi:10.1038/s41467-021-21555-z · Cited by 187

Orbital magnetic moments of phonons

Juraschek, D. M., & Spaldin, N. A. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.064405 · Cited by 182

Highly selective urea electrooxidation coupled with efficient hydrogen evolution

Zhan, G., Hu, L., Li, H., Dai, J., Zhao, L., Zheng, Q., Zou, X., Shi, Y., Wang, J., Hou, W., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-50343-8 · Cited by 180

Two-dimensional oxide topological insulator with iron-pnictide superconductor LiFeAs structure

Xu, Q., Song, Z., Nie, S., Weng, H., Fang, Z., & Dai, X. (2015) · Physical Review B · doi:10.1103/physrevb.92.205310 · Cited by 176

Single-atom Ru anchored in nitrogen-doped MXene (Ti 3 C 2 T x ) as an efficient catalyst for the hydrogen evolution reaction at all pH values

Liu, H., Hu, Z., Liu, Q., Sun, P., Wang, Y., Chou, S., Hu, Z., & Zhang, Z. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta09538a · Cited by 176

A priori control of zeolite phase competition and intergrowth with high-throughput simulations

Schwalbe-Koda, D., Kwon, S., Paris, C., Bello-Jurado, E., Jensen, Z., Olivetti, E., Willhammar, T., Corma, A., Román-Leshkov, Y., Moliner, M., et al. (2021) · Science · doi:10.1126/science.abh3350 · Cited by 175

Machine Learning for Perovskite Solar Cells and Component Materials: Key Technologies and Prospects

Liu, Y., Tan, X., Liang, J., Han, H., Xiang, P., & Yan, W. (2023) · Advanced Functional Materials · doi:10.1002/adfm.202214271 · Cited by 174

Karst landform-featured monolithic electrode for water electrolysis in neutral media

Gao, X., Chen, Y., Sun, T., Huang, J., Zhang, W., Wang, Q., & Cao, R. (2020) · Energy & Environmental Science · doi:10.1039/c9ee02380a · Cited by 160

A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory

Boyd, P. G., & Woo, T. K. (2016) · CrystEngComm · doi:10.1039/c6ce00407e · Cited by 157

DPA-2: a large atomic model as a multi-task learner

Zhang, D., Liu, X., Zhang, X., Zhang, C., Cai, C., Bi, H., Du, Y., Qin, X., Peng, A., Huang, J., et al. (2023) · arXiv · doi:10.48550/arxiv.2312.15492 · Cited by 155

A Machine Learning Approach for the Prediction of Formability and Thermodynamic Stability of Single and Double Perovskite Oxides

Talapatra, A., Uberuaga, B. P., Stanek, C. R., & Pilania, G. (2021) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c03402 · Cited by 149

Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases

Perim, E., Lee, D., Liu, Y., Toher, C., Gong, P., Li, Y., Simmons, W. N., Levy, O., Vlassak, J. J., Schroers, J., et al. (2016) · Nature Communications · doi:10.1038/ncomms12315 · Cited by 139

Raman scattering efficiency inLiTaO3andLiNbO3crystals

Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., & Schmidt, W. G. (2015) · Physical Review B · doi:10.1103/physrevb.91.224302 · Cited by 138

Dissolution enables dolomite crystal growth near ambient conditions

Kim, J., Kimura, Y., Puchala, B., Yamazaki, T., Becker, U., & Sun, W. (2023) · Science · doi:10.1126/science.adi3690 · Cited by 138

Experimental Observation of Anisotropic Adler-Bell-Jackiw Anomaly in Type-II Weyl Semimetal WTe1.98 Crystals at the Quasiclassical Regime

Lv, Y.-Y., Li, X., Zhang, B.-B., Deng, W. Y., Yao, S.-H., Chen, Y. B., Zhou, J., Zhang, S.-T., Lu, M.-H., Zhang, L., et al. (2017) · Physical Review Letters · doi:10.1103/physrevlett.118.096603 · Cited by 135

First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review

Lindsay, L. (2016) · Nanoscale and Microscale Thermophysical Engineering · doi:10.1080/15567265.2016.1218576 · Cited by 129

The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction

Cho, M., Song, J. T., Back, S., Jung, Y., & Oh, J. (2018) · ACS Catalysis · doi:10.1021/acscatal.7b03449 · Cited by 127

Amorphous phosphatized ruthenium-iron bimetallic nanoclusters with Pt-like activity for hydrogen evolution reaction

Yang, B., Xu, J., Bin, D., Wang, J., Zhao, J., Liu, Y., Li, B., Fang, X., Liu, Y., Qiao, L., et al. (2021) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2020.119583 · Cited by 124

Localized high concentration electrolyte behavior near a lithium–metal anode surface

Zheng, Y., Soto, F. A., Ponce, V., Seminario, J. M., Cao, X., Zhang, J.-G., & Balbuena, P. B. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta08935g · Cited by 123

Mechanistic Insights for Low-Overpotential Electroreduction of CO2 to CO on Copper Nanowires

Cao, L., Raciti, D., Li, C., Livi, K. J. T., Rottmann, P. F., Hemker, K. J., Mueller, T., & Wang, C. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b03107 · Cited by 122

Fast room temperature lability of aluminosilicate zeolites

Heard, C. J., Grajciar, L., Rice, C. M., Pugh, S. M., Nachtigall, P., Ashbrook, S. E., & Morris, R. E. (2019) · Nature Communications · doi:10.1038/s41467-019-12752-y · Cited by 121

Giant effective magnetic fields from optically driven chiral phonons in 4 f paramagnets

Juraschek, D. M., Neuman, T., & Narang, P. (2022) · Physical Review Research · doi:10.1103/physrevresearch.4.013129 · Cited by 113

Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Aluminum Distribution

Ghorbanpour, A., Rimer, J. D., & Grabow, L. C. (2016) · ACS Catalysis · doi:10.1021/acscatal.5b02367 · Cited by 113

Updated references for the structural, electronic and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

Ben Yahia, M., Lemoigno, F., Beuvier, T., Filhol, J.-S., Richard-Plouet, M., Brohan, L., & Doublet, M.-L. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3130674 · Cited by 113

Controlling the Adsorption Enthalpy of CO2 in Zeolites by Framework Topology and Composition

Grajciar, L., Čejka, J., Zukal, A., Otero Areán, C., Turnes Palomino, G., & Nachtigall, P. (2012) · ChemSusChem · doi:10.1002/cssc.201200270 · Cited by 112

Coherent hexagonal platinum skin on nickel nanocrystals for enhanced hydrogen evolution activity

Liu, K., Yang, H., Jiang, Y., Liu, Z., Zhang, S., Zhang, Z., Qiao, Z., Lu, Y., Cheng, T., Terasaki, O., et al. (2023) · Nature Communications · doi:10.1038/s41467-023-38018-2 · Cited by 111

Unique Electrochemical Adsorption Properties of Pt‐Skin Surfaces

van der Vliet, D. F., Wang, C., Li, D., Paulikas, A. P., Greeley, J., Rankin, R. B., Strmcnik, D., Tripkovic, D., Markovic, N. M., & Stamenkovic, V. R. (2012) · Angewandte Chemie · doi:10.1002/ange.201107668 · Cited by 110

Ultra-small Mo 2 C nanodots encapsulated in nitrogen-doped porous carbon for pH-universal hydrogen evolution: insights into the synergistic enhancement of HER activity by nitrogen doping and structural defects

Han, W., Chen, L., Ma, B., Wang, J., Song, W., Fan, X., Li, Y., Zhang, F., & Peng, W. (2019) · Journal of Materials Chemistry A · doi:10.1039/c8ta11098k · Cited by 109

Confining Zero‐Valent Platinum Single Atoms in α‐MoC1−x for pH‐Universal Hydrogen Evolution Reaction

Wang, W., Wu, Y., Lin, Y., Yao, J., Wu, X., Wu, C., Zuo, X., Yang, Q., Ge, B., Yang, L., et al. (2022) · Advanced Functional Materials · doi:10.1002/adfm.202108464 · Cited by 107

Self-Optimized Ligand Effect in L1 2 -PtPdFe Intermetallic for Efficient and Stable Alkaline Hydrogen Oxidation Reaction

Zhao, T., Wang, G., Gong, M., Xiao, D., Chen, Y., Shen, T., Lu, Y., Zhang, J., Xin, H., Li, Q., et al. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c03938 · Cited by 107

Oxophilic gallium single atoms bridged ruthenium clusters for practical anion-exchange membrane electrolyzer

Zhou, C., Shi, J., Dong, Z., Zeng, L., Chen, Y., Han, Y., Li, L., Zhang, W., Zhang, Q., Gu, L., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-51200-4 · Cited by 106

$O(N^3)$ Measurement Cost for Variational Quantum Eigensolver on Molecular Hamiltonians

Gokhale, P., Angiuli, O., Ding, Y., Gui, K., Tomesh, T., Suchara, M., Martonosi, M., & Chong, F. T. (2020) · IEEE Transactions on Quantum Engineering · doi:10.1109/tqe.2020.3035814 · Cited by 104

An integrated amorphous cobalt phosphoselenide electrocatalyst with high mass activity boosts alkaline overall water splitting

Shi, Y., Zhou, S., Liu, J., Zhang, X., Yin, J., Zhan, T., Yang, Y., Li, G., Lai, J., & Wang, L. (2024) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2023.123326 · Cited by 103

Highly Dispersed Pt Clusters on F-Doped Tin(IV) Oxide Aerogel Matrix: An Ultra-Robust Hybrid Catalyst for Enhanced Hydrogen Evolution

Kim, T., Roy, S. B., Moon, S., Yoo, S., Choi, H., Parale, V. G., Kim, Y., Lee, J., Jun, S. C., Kang, K., et al. (2022) · ACS Nano · doi:10.1021/acsnano.1c10504 · Cited by 99

Solution-Phase Synthesis of PdH0.706 Nanocubes with Enhanced Stability and Activity toward Formic Acid Oxidation

Shi, Y., Schimmenti, R., Zhu, S., Venkatraman, K., Chen, R., Chi, M., Shao, M., Mavrikakis, M., & Xia, Y. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.1c10199 · Cited by 100

Design of Hierarchical Porosity Via Manipulating Chemical and Microstructural Complexities in High‐Entropy Alloys for Efficient Water Electrolysis

Li, R., Liu, X., Liu, W., Li, Z., Chan, K. C., & Lu, Z. (2022) · Advanced Science · doi:10.1002/advs.202105808 · Cited by 100

Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects

Shulumba, N., Hellman, O., & Minnich, A. J. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.185901 · Cited by 99

Screening for lead-free inorganic double perovskites with suitable band gaps and high stability using combined machine learning and DFT calculation

Gao, Z., Zhang, H., Mao, G., Ren, J., Chen, Z., Wu, C., Gates, I. D., Yang, W., Ding, X., & Yao, J. (2021) · Applied Surface Science · doi:10.1016/j.apsusc.2021.150916 · Cited by 101

Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities

Ma, H., & Schneider, W. F. (2019) · ACS Catalysis · doi:10.1021/acscatal.8b04251 · Cited by 95

Super-Hydrophilic Leaflike Sn4P3 on the Porous Seamless Graphene–Carbon Nanotube Heterostructure as an Efficient Electrocatalyst for Solar-Driven Overall Water Splitting

Riyajuddin, S., Pahuja, M., Sachdeva, P. K., Azmi, K., Kumar, S., Afshan, M., Ali, F., Sultana, J., Maruyama, T., Bera, C., et al. (2022) · ACS Nano · doi:10.1021/acsnano.2c00466 · Cited by 95

Phono-magnetic analogs to opto-magnetic effects

Juraschek, D. M., Narang, P., & Spaldin, N. A. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.043035 · Cited by 94

Theoretical Study of Electrochemical Processes on Pt–Ni Alloys

Matanović, I., Garzon, F. H., & Henson, N. J. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp111930w · Cited by 92

MOF-derived ultrasmall Ru@RuO2 heterostructures as bifunctional and pH-universal electrocatalysts for 0.79 V asymmetric amphoteric overall water splitting

Li, Z., Zou, J., Liang, T., Song, X., Li, Z., Wen, J., Peng, M., Zeng, X., Huang, H., & Wu, H. (2023) · Chemical Engineering Journal · doi:10.1016/j.cej.2023.141672 · Cited by 91

The accessibility of nitrogen sites makes a difference in selective CO 2 adsorption of a family of isostructural metal–organic frameworks

Song, C., Hu, J., Ling, Y., Feng, Y., Krishna, R., Chen, D.-L., & He, Y. (2015) · Journal of Materials Chemistry A · doi:10.1039/c5ta05481h · Cited by 91

Rational Design of Heterostructured Ru Cluster‐Based Catalyst for pH Universal Hydrogen Evolution Reaction and High‐Performance Zn‐H 2 O Battery

Tang, R., Yang, Y., Zhou, Y., & Yu, X. (2024) · Advanced Functional Materials · doi:10.1002/adfm.202301925 · Cited by 83

Active Motif Change of Ni‐Fe Spinel Oxide by Ir Doping for Highly Durable and Facile Oxygen Evolution Reaction

Hong, S., Ham, K., Hwang, J., Kang, S., Seo, M. H., Choi, Y., Han, B., Lee, J., & Cho, K. (2023) · Advanced Functional Materials · doi:10.1002/adfm.202209543 · Cited by 83

In situ synthesized low-PtCo@porous carbon catalyst for highly efficient hydrogen evolution

Qin, Y., Han, X., Gadipelli, S., Guo, J., Wu, S., Kang, L., Callison, J., & Guo, Z. (2019) · Journal of Materials Chemistry A · doi:10.1039/c8ta12263f · Cited by 79

Undoped ruthenium oxide as a stable catalyst for the acidic oxygen evolution reaction

Tang, J., Guan, D., Xu, H., Zhao, L., Arshad, U., Fang, Z., Zhu, T., Kim, M., Pao, C.-W., Hu, Z., et al. (2025) · Nature Communications · doi:10.1038/s41467-025-56188-z · Cited by 76

A pressure-induced topological phase with large Berry curvature in Pb 1− x Sn x Te

Liang, T., Kushwaha, S., Kim, J., Gibson, Q., Lin, J., Kioussis, N., Cava, R. J., & Ong, N. P. (2017) · Science Advances · doi:10.1126/sciadv.1602510 · Cited by 76

Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet

Zope, R. R., & Baruah, T. (2011) · Chemical Physics Letters · doi:10.1016/j.cplett.2010.11.012 · Cited by 75

Selective SO2 detection at low concentration by Ca substituted LaFeO3 chemiresistive gas sensor: A comparative study of LaFeO3 pellet vs thin film

Aranthady, C., Jangid, T., Gupta, K., Mishra, A. K., Kaushik, S. D., Siruguri, V., Rao, G. M., Shanbhag, G. V., & Sundaram, N. G. (2021) · Sensors and Actuators B: Chemical · doi:10.1016/j.snb.2020.129211 · Cited by 75

Observation of nodal line in non-symmorphic topological semimetal InBi

Ekahana, S. A., Wu, S.-C., Jiang, J., Okawa, K., Prabhakaran, D., Hwang, C.-C., Mo, S.-K., Sasagawa, T., Felser, C., Yan, B., et al. (2017) · New Journal of Physics · doi:10.1088/1367-2630/aa75a1 · Cited by 75

Depth of formation of CaSiO 3 -walstromite included in super-deep diamonds

Anzolini, C., Angel, R. J., Merlini, M., Derzsi, M., Tokár, K., Milani, S., Krebs, M. Y., Brenker, F. E., Nestola, F., & Harris, J. W. (2016) · Lithos · doi:10.1016/j.lithos.2016.09.025 · Cited by 71

Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions

Gao, C., Cao, X., Liu, Q., Yang, Y., Zhang, S., He, Y., Tang, M., & Liu, Y. (2018) · Chemical Geology · doi:10.1016/j.chemgeo.2018.04.005 · Cited by 66

The hybrid Pt nanoclusters/Ru nanowires catalysts accelerating alkaline hydrogen evolution reaction

Yan, J., Wu, R., Jin, G., Jia, L., Feng, G., & Tong, X. (2024) · Advanced Powder Materials · doi:10.1016/j.apmate.2024.100214 · Cited by 68

Breaking the strength-ductility trade-off in aluminum matrix composite through "dual-metal" heterogeneous structure and interface control

Peng, Y., Li, C., Song, M., Xu, Z., Yang, C., Lu, Q., Liu, L., Chen, X., Liu, Y., & Yi, J. (2025) · International Journal of Plasticity · doi:10.1016/j.ijplas.2024.104216 · Cited by 68

Achieving High-Quality Sn–Pb Perovskite Films on Complementary Metal-Oxide-Semiconductor-Compatible Metal/Silicon Substrates for Efficient Imaging Array

Zhu, H. L., Lin, H., Song, Z., Wang, Z., Ye, F., Zhang, H., Yin, W.-J., Yan, Y., & Choy, W. C. H. (2019) · ACS Nano · doi:10.1021/acsnano.9b05774 · Cited by 68

Epitaxial growth triggered core-shell Pd@RuP nanorods for high-efficiency electrocatalytic hydrogen evolution

Ding, J., Jiang, X., Wang, C., Zhu, Z., Xu, C., Zhou, Y., Wang, X., Liu, Q., Liu, Z., Tang, Y., et al. (2023) · Journal of Energy Chemistry · doi:10.1016/j.jechem.2023.07.035 · Cited by 67

Overpotential for CO 2 electroreduction lowered on strained penta-twinned Cu nanowires

Chen, Z., Zhang, X., & Lu, G. (2015) · Chemical Science · doi:10.1039/c5sc02667a · Cited by 66

First-principles thermodynamic description of hydrogen electroadsorption on the Pt(111) surface

Hanh, T. T. T., Takimoto, Y., & Sugino, O. (2014) · Surface Science · doi:10.1016/j.susc.2014.03.006 · Cited by 66

Environment, Stability and Acidity of External Surface Sites of Silicalite-1 and ZSM-5 Micro and Nano Slabs, Sheets, and Crystals

Treps, L., Gomez, A., de Bruin, T., & Chizallet, C. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b05103 · Cited by 63

Spectroscopic Expression of the External Surface Sites of H-ZSM-5

Treps, L., Demaret, C., Wisser, D., Harbuzaru, B., Méthivier, A., Guillon, E., Benedis, D. V., Gomez, A., Bruin, T. D., Rivallan, M., et al. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c10200 · Cited by 63

Potential Shift for OH(ads) Formation on the Pt Skin on Pt[sub 3]Co(111) Electrodes in Acid

Roques, J., Anderson, A. B., Murthi, V. S., & Mukerjee, S. (2005) · Journal of The Electrochemical Society · doi:10.1149/1.1896328 · Cited by 61

Mechanistic origins of the high-pressure inhibition of methanol dehydration rates in small-pore acidic zeolites

Di Iorio, J. R., Hoffman, A. J., Nimlos, C. T., Nystrom, S., Hibbitts, D., & Gounder, R. (2019) · Journal of Catalysis · doi:10.1016/j.jcat.2019.10.012 · Cited by 61

Accurate large-scale simulations of siliceous zeolites by neural network potentials

Erlebach, A., Nachtigall, P., & Grajciar, L. (2022) · npj Computational Materials · doi:10.1038/s41524-022-00865-w · Cited by 58

Investigation of band inversion in (Pb,Sn)Te alloys using ab initio calculations

Gao, X., & Daw, M. S. (2008) · Physical Review B · doi:10.1103/physrevb.77.033103 · Cited by 58

Inductive effects in cobalt-doped nickel hydroxide electronic structure facilitating urea electrooxidation

Tatarchuk, S. W., Choueiri, R. M., Medvedeva, X. V., Chen, L. D., & Klinkova, A. (2021) · Chemosphere · doi:10.1016/j.chemosphere.2021.130550 · Cited by 56

Quantitative decorating Ni-sites for water-oxidation with the synergy of electronegative sites and high-density spin state

Li, Y., Yuan, M., Yang, H., Shi, K., Sun, Z., Li, H., Nan, C., & Sun, G. (2023) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2022.122167 · Cited by 55

Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface

DelloStritto, M. J., Kubicki, J. D., & Sofo, J. O. (2016) · Langmuir · doi:10.1021/acs.langmuir.6b01719 · Cited by 55

Spin-dependent active centers in Fe–N–C oxygen reduction catalysts revealed by constant-potential density functional theory

Zheng, T., Wang, J., Xia, Z., Wang, G., & Duan, Z. (2023) · Journal of Materials Chemistry A · doi:10.1039/d3ta03271j · Cited by 54

In-situ atomic tracking of intermetallic compound formation during thermal annealing

Han, X., Zhou, Y., Tai, X., Wu, G., Chen, C., Hong, X., Tong, L., Xu, F., Liang, H.-W., & Lin, Y. (2024) · Nature Communications · doi:10.1038/s41467-024-51541-0 · Cited by 53

Learn-and-Match Molecular Cations for Perovskites

Park, H., Mall, R., Alharbi, F. H., Sanvito, S., Tabet, N., Bensmail, H., & El-Mellouhi, F. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b06208 · Cited by 50

ZIF‐Mg(OH)2 Dual Template Assisted Self‐Confinement of Small PtCo NPs as Promising Oxygen Reduction Reaction in PEM Fuel Cell

Chen, Z., Hao, C., Yan, B., Chen, Q., Feng, H., Mao, X., Cen, J., Tian, Z. Q., Tsiakaras, P., & Shen, P. K. (2022) · Advanced Energy Materials · doi:10.1002/aenm.202201600 · Cited by 50

Catalytic fast pyrolysis of enzymatic hydrolysis lignin over Lewis-acid catalyst niobium pentoxide and mechanism study

Li, S., Luo, Z., Wang, W., Sun, H., Xie, J., & Liang, X. (2020) · Bioresource Technology · doi:10.1016/j.biortech.2020.123853 · Cited by 49

Analytical Green's function of the multidimensional frequency-dependent phonon Boltzmann equation

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Untitled work

(2022) · doi:10.1103/physrevb.106.184512 · Cited by 38

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