| Optimized finite difference method for the full-potential XANES simulations: application to molecular adsorption geometries in MOFs and metal–ligand intersystem crossing transients SA Guda, AA Guda, MA Soldatov, KA Lomachenko, AL Bugaev, ... Journal of chemical theory and computation 11 (9), 4512-4521, 2015 | 222 | 2015 |
| PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms A Martini, SA Guda, AA Guda, G Smolentsev, A Algasov, O Usoltsev, ... Computer Physics Communications 250, 107064, 2020 | 101 | 2020 |
| Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches AA Guda, SA Guda, KA Lomachenko, MA Soldatov, IA Pankin, ... Catalysis Today 336, 3-21, 2019 | 88 | 2019 |
| Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms AA Guda, SA Guda, A Martini, AN Kravtsova, A Algasov, A Bugaev, ... npj Computational Materials 7 (1), 203, 2021 | 81 | 2021 |
| Threshold optimization for F measure of macro-averaged precision and recall A Berger, S Guda Pattern Recognition 102, 107250, 2020 | 41 | 2020 |
| Deciphering the phillips catalyst by orbital analysis and supervised machine learning from Cr Pre-edge XANES of molecular libraries D Trummer, K Searles, A Algasov, SA Guda, AV Soldatov, ... Journal of the American Chemical Society 143 (19), 7326-7341, 2021 | 39 | 2021 |
| Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes AA Guda, SA Guda, MA Soldatov, KA Lomachenko, AL Bugaev, ... Journal of Physics: Conference Series 712 (1), 012004, 2016 | 36 | 2016 |
| Full-Potential Simulation of X-ray Raman Scattering Spectroscopy Y Joly, C Cavallari, SA Guda, CJ Sahle Journal of Chemical Theory and Computation 13 (5), 2172-2177, 2017 | 34 | 2017 |
| Observation of Spin‐Induced Ferroelectricity in a Layered van der Waals Antiferromagnet CuCrP2S6 CB Park, A Shahee, KT Kim, DR Patil, SA Guda, N Ter‐Oganessian, ... Advanced Electronic Materials 8 (6), 2101072, 2022 | 33 | 2022 |
| Quantitative analysis of the UV–vis spectra for gold nanoparticles powered by supervised machine learning DM Pashkov, AA Guda, MV Kirichkov, SA Guda, A Martini, SA Soldatov, ... The Journal of Physical Chemistry C 125 (16), 8656-8666, 2021 | 31 | 2021 |
| Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF AA Guda, SA Guda, A Martini, AL Bugaev, MA Soldatov, AV Soldatov, ... Radiation Physics and Chemistry 175, 108430, 2020 | 31 | 2020 |
| Mechanistic Evaluation of a Nickel Proton Reduction Catalyst Using Time-Resolved X-ray Absorption Spectroscopy D Moonshiram, A Guda, L Kohler, A Picon, S Guda, CS Lehmann, ... The Journal of Physical Chemistry C 120 (36), 20049-20057, 2016 | 24 | 2016 |
| Revisiting the extended x-ray absorption fine structure fitting procedure through a machine learning-based approach A Martini, AL Bugaev, SA Guda, AA Guda, E Priola, E Borfecchia, ... The Journal of Physical Chemistry A 125 (32), 7080-7091, 2021 | 20 | 2021 |
| Absorption of hydrocarbons on palladium catalysts: From simple models towards machine learning analysis of X-ray absorption spectroscopy data OA Usoltsev, AL Bugaev, AA Guda, SA Guda, AV Soldatov Topics in Catalysis 63, 58-65, 2020 | 16 | 2020 |
| Simulation of surface resonant X-ray diffraction Y Joly, A Abisset, A Bailly, M De Santis, F Fettar, S Grenier, D Mannix, ... Journal of Chemical Theory and Computation 14 (2), 973-980, 2018 | 16 | 2018 |
| Диалоговый высокоуровневый оптимизирующий распараллеливатель (ДВОР) БЯ Штейнберг, АА Абрамов, ЕВ Алымова, АП Баглий, СА Гуда, ... Научный сервис в сети Интернет: суперкомпьютерные центры и задачи, 71-75, 2010 | 16 | 2010 |
| Design of double layer protective coatings: Finite element modeling and machine learning approximations VI Kolesnikov, DM Pashkov, OA Belyak, AA Guda, SA Danilchenko, ... Acta Astronautica 204, 869-877, 2023 | 13 | 2023 |
| Crystal orbital overlap population and X-ray absorption spectroscopy M Diaz-Lopez, SA Guda, Y Joly The Journal of Physical Chemistry A 124 (29), 6111-6118, 2020 | 13 | 2020 |
| Speciation of Ru Molecular Complexes in a Homogeneous Catalytic System: Fingerprint XANES Analysis Guided by Machine Learning EG Kozyr, AL Bugaev, SA Guda, AA Guda, KA Lomachenko, K Janssens, ... The Journal of Physical Chemistry C 125 (50), 27844-27852, 2021 | 12 | 2021 |
| Relationships between synthesis conditions and TiN coating properties discovered from the data driven approach MS Lifar, SA Guda, OV Kudryakov, AA Guda, DM Pashkov, YV Rusalev, ... Thin Solid Films 768, 139725, 2023 | 11 | 2023 |