Accurate DFT-D3 Calculations in a Small Basis Set von Hostaš, Jiří, Řezáč, Jan

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The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole von Kolá, Michal, Hostaš, Ji í, Hobza, Pavel

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Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review von Ahmadi, Shideh, Barrios Herrera, Lizandra, Chehelamirani, Morteza, Hostaš, Jiří, Jalife, Said, Salahub, Dennis R.

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On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions von Hostaš, Jiří, Řezáč, Jan, Hobza, Pavel

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Unraveling the Structure–Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids von Sigwalt, David, Šekutor, Marina, Cao, Liping, Zavalij, Peter Y, Hostaš, Jiří, Ajani, Haresh, Hobza, Pavel, Mlinarić-Majerski, Kata, Glaser, Robert, Isaacs, Lyle

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QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery von Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2 von Hostaš, Jiří, Pérez-Becerra, Kevin O., Calaminici, Patrizia, Barrios-Herrera, Lizandra, Lourenço, Maicon Pierre, Tchagang, Alain, Salahub, Dennis R., Köster, Andreas M.

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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters von Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box von Jia, Chuandong, Zuo, Wei, Yang, Dong, Chen, Yanming, Cao, Liping, Custelcean, Radu, Hostaš, Jiří, Hobza, Pavel, Glaser, Robert, Wang, Yao-Yu, Yang, Xiao-Juan, Wu, Biao

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Automatic structural elucidation of vacancies in materials by active learning von Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Ji í, Calaminici, Patrizia, Köster, Andreas M, Tchagang, Alain, Salahub, Dennis R

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A new active learning approach for global optimization of atomic clusters von Lourenço, Maicon Pierre, Galvão, Breno R. L., Barrios Herrera, Lizandra, Hostaš, Jiří, Tchagang, Alain, Silva, Mateus X., Salahub, Dennis R.

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A new active learning approach for adsorbate–substrate structural elucidation in silico von Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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Reinforcement learning for in silico determination of adsorbate-substrate structures von Lourenço, Maicon Pierre, Hostaš, Jiří, Bellinger, Colin, Tchagang, Alain, Salahub, Dennis R

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Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles von Hostaš, Jiří, Tchagang, Alain, Lourenço, Maicon Pierre, Köster, Andreas M., Salahub, Dennis R.

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GAMaterial—A genetic‐algorithm software for material design and discovery von Lourenço, Maicon Pierre, Hostaš, Jiří, Herrera, Lizandra Barrios, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

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Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Appro... von Hostaš, Jiří, Jakubec, Dávid, Laskowski, Roman A, Gnanasekaran, Ramachandran, Řezáč, Jan, Vondrášek, Jiří, Hobza, Pavel

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Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x=1, 2, 3) von Lizandra Barrios Herrera, Maicon, Pierre Lourenço, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M, Tchagang, Alain, Salahub, Dennis R

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Large-Scale Quantitative Assessment of Binding Preferences in Protein–Nucleic Acid Complexes von Jakubec, Dávid, Hostaš, Jiří, Laskowski, Roman A, Hobza, Pavel, Vondrášek, Jiří

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Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding von Rai, Sunil K, Singh, Praveen, Kumar, Ranjeet, Tewari, Ashish K, Hostaš, Jiří, Gnanasekaran, Ramachandran, Hobza, Pavel

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Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole von Kolá, Michal, Hostaš, Ji í, Hobza, Pavel

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