Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water von Köster, Andreas, Thol, Monika, Vrabec, Jadran

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Efficient implementation of time-dependent auxiliary density functional theory von Hernández-Segura, Luis I., Köster, Andreas M.

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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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Equation of State for the Lennard-Jones Fluid von Thol, Monika, Rutkai, Gabor, Köster, Andreas, Lustig, Rolf, Span, Roland, Vrabec, Jadran

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Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems von Calaminici, Patrizia, Janetzko, Florian, Köster, Andreas M, Mejia-Olvera, Roberto, Zuniga-Gutierrez, Bernardo

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Robust and efficient variational fitting of Fock exchange von Mejía-Rodríguez, Daniel, Köster, Andreas M

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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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Self-Consistent Auxiliary Density Perturbation Theory von Delesma, Francisco A, Delgado-Venegas, Rogelio I, Salahub, Dennis R, del Campo, Jorge M, Pedroza-Montero, Jesús N, Calaminici, Patrizia, Köster, Andreas M

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Pd8 Cluster: Too Small to Melt? A BOMD Study von Luna-Valenzuela, Analila, Pedroza-Montero, Jesús N., Köster, Andreas M., Calaminici, Patrizia, Gálvez-González, Luis E., Posada-Amarillas, Alvaro

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Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange von Delesma, Francisco A, Geudtner, Gerald, Mejía-Rodríguez, Daniel, Calaminici, Patrizia, Köster, Andreas M

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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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Variational Density Fitting with a Krylov Subspace Method von Pedroza-Montero, Jesús N, Morales, José Luis, Geudtner, Gerald, Álvarez-Ibarra, Aurelio, Calaminici, Patrizia, Köster, Andreas M

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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review von de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R, Köster, Andreas M

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Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3-14) von Blades, William H, Reber, Arthur C, Khanna, Shiv N, López-Sosa, Luis, Calaminici, Patrizia, Köster, Andreas M

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A Chemical View on X‐ray Photoelectron Spectroscopy: the ESCA Molecule and Surface‐to‐Bulk XPS Shifts von Delesma, Francisco A., Van den Bossche, Maxime, Grönbeck, Henrik, Calaminici, Patrizia, Köster, Andreas M., Pettersson, Lars G. M.

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Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce 4-x Ni x O 8- x (x = 1, 2, 3) von Barrios Herrera, Lizandra, Lourenço, Maicon Pierre, 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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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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First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES von Pedroza-Montero, Jesús N., Calaminici, Patrizia, Köster, Andreas M.

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