Претрага
Резултати
Parallelization of Particle-Based Reaction–Diffusion Simulations Using MPI [2025]
S. Guo; N. Korolija
; K. Milfeld; A. Jhaveri; M. Sang; Y. Ying; M. Johnson
When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms [2018]
Petković, Milena ; Nakarada, Đura ; Etinski, Mihajlo
Molecular modeling for Cu(II)-aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities [2013]
Ćendić, Marina ; Matović, Zoran ; Deeth R.
Nature of the Water/Aromatic Parallel Alignment Interactions
[2015]
Mitoraj, Mariusz P.; Janjić, Goran V. ; Medaković, Vesna ; Veljković, Dušan Ž. ; Michalak, Artur; Zarić, Snežana D. ; Milčić, Miloš K.
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model [2019]
Vujović, M.; Huynh, M.; Steiner, S.; Garcia-Fernandez, Pablo; Elstner, Marcus; Cui, Qiang; Gruden-Pavlović, Maja
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
[2017]
Gruden, Maja ; Anđelković, Ljubica ; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan ; Zlatar, Matija ; Cui, Qiang; Elstner, Marcus
Investigation of water substitution at Ru<sup>II</sup> complexes by conceptual density function theory approach [2022]
Ćoćić, Dušan ; Petrović, Biljana ; Puchta, Ralph; Chrzanowska M.; Katafias, Anna; van Eldik R.
Ab initio multireference calculation of electronic spectra of the osmium complexes, [Os(bpy) 3 ] 2+ and [Os(phen) 3 ] 2+ [2024]
Terek, Saša; Milovanović, Milan
Small lithium-chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals [2021]
Milovanović, Milan
Investigation of the complete encapsulation process of the noble gases by cryptophanes
[2024]
Cocic, Dusan ; Yang, Liu; Puchta, Ralph; Shi, Tiesheng; Van, Eldik Rudi
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