Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals von Burns, Lori A., Mayagoitia, Álvaro Vázquez, Sumpter, Bobby G., Sherrill, C. David

Volltext

Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites von Liu, Chi, Huhn, William, Du, Ke-Zhao, Vazquez-Mayagoitia, Alvaro, Dirkes, David, You, Wei, Kanai, Yosuke, Mitzi, David B, Blum, Volker

Volltext

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction von Curtis, Farren, Li, Xiayue, Rose, Timothy, Vázquez-Mayagoitia, Álvaro, Bhattacharya, Saswata, Ghiringhelli, Luca M, Marom, Noa

Volltext

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide von Sivaraman, Ganesh, Krishnamoorthy, Anand Narayanan, Baur, Matthias, Holm, Christian, Stan, Marius, Csányi, Gábor, Benmore, Chris, Vázquez-Mayagoitia, Álvaro

Volltext

Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity von Feinstein, Jeremy, Sivaraman, Ganesh, Picel, Kurt, Peters, Brian, Vázquez-Mayagoitia, Álvaro, Ramanathan, Arvind, MacDonell, Margaret, Foster, Ian, Yan, Eugene

Volltext

Bioprospecting the Antibiofilm and Antimicrobial Activity of Soil and Insect Gut Bacteria von Raffaelli, Sofía, Abreo, Eduardo, Altier, Nora, Vázquez, Álvaro, Alborés, Silvana

Volltext

Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide von Sivaraman, Ganesh, Gallington, Leighanne, Krishnamoorthy, Anand Narayanan, Stan, Marius, Csanyi, Gabor, Vazquez-Mayagoitia, Alvaro, Benmore, Chris J.

Volltext

Machine learning of molecular electronic properties in chemical compound space von Montavon, Grégoire, Rupp, Matthias, Gobre, Vivekanand, Vazquez-Mayagoitia, Alvaro, Hansen, Katja, Tkatchenko, Alexandre, Müller, Klaus-Robert, Anatole von Lilienfeld, O

Volltext

Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach von Ratcliff, Laura E, Thornton, W. Scott, Mayagoitia, Álvaro Vázquez, Romero, Nichols A

Volltext

Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations von Cruz-León, Sergio, Vázquez-Mayagoitia, Alvaro, Melchionna, Simone, Schwierz, Nadine, Fyta, Maria

Volltext

Constraining multiplicative bias in CFHTLenS weak lensing shear data von Liu, Jia, Ortiz-Vazquez, Alvaro, Hill, J. Colin

Volltext

Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials von Demiroğlu, İlker, Karaaslan, Yenal, Kocabaş, Tuğbey, Keçeli, Murat, Vázquez-Mayagoitia, Álvaro, Sevik, Cem

Volltext

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules von Hoja, Johannes, Medrano Sandonas, Leonardo, Ernst, Brian G., Vazquez-Mayagoitia, Alvaro, DiStasio Jr, Robert A., Tkatchenko, Alexandre

Volltext

Iterative Algorithm and Architecture for Exponential, Logarithm, Powering, and Root Extraction von Vazquez, A., Bruguera, J. D.

Volltext

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units von Cruz, J. César, Hernández-Esparza, Raymundo, Vázquez-Mayagoitia, Álvaro, Vargas, Rubicelia, Garza, Jorge

Volltext

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations von Vázquez-Mayagoitia, Álvaro, Sherrill, C. David, Aprà, Edoardo, Sumpter, Bobby G

Volltext

A Combined Machine Learning and High-Energy X-ray Diffraction Approach to Understanding Liquid and Amorphous Metal Oxides von Sivaraman, Ganesh, Csanyi, Gabor, Vazquez-Mayagoitia, Alvaro, Foster, Ian T., Wilke, Stephen K., Weber, Richard, Benmore, Chris J.

Volltext

Efficacy of omalizumab for the treatment of bullous pemphigoid: Spanish multicentre real-world experience von Aguado Vázquez, Álvaro, Estébanez Corrales, Andrea, Melgosa Ramos, F Javier, Mascaró Galy, José Manuel, Fulgencio-Barbarin, Jon, Bosch Amate, Xavier, Curto Barredo, Laia, Blanes-Martínez, Mar, Ruiz-Villaverde, Ricardo, Ballester Martínez, Asunción, Martín-Torregrosa, Daniel, Castaño Fernández, Juan Luis, Cabeza Martínez, Rita, Pérez-Ferriols, Amparo, Ramos Rodríguez, Daniel, Boix Vilanova, Julian, Melé-Ninot, Gemma, Expósito Serrano, Vicente, España Alonso, Agustin, Mateu-Puchades, Almudena

Volltext

Dye Aggregation, Photostructural Reorganization and Multiple Concurrent Dye···TiO2 Binding Modes in Dye-Sensitized Solar Cell Working Electrodes Containing Benzothiadiazole-Based D... von Chen, Hao, Gong, Yun, Vázquez-Mayagoitia, Álvaro, Zhang, Jun, Cole, Jacqueline M

Volltext

Substituent Effect on a Family of Quinones in Aprotic Solvents:  An Experimental and Theoretical Approach von Frontana, Carlos, Vázquez-Mayagoitia, Álvaro, Garza, Jorge, Vargas, Rubicelia, González, Ignacio

Volltext