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Rezultati

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.

Parallelization of Particle-Based Reaction–Diffusion Simulations Using MPI   [2025]

S. Guo; N. Korolija  ; K. Milfeld; A. Jhaveri; M. Sang; Y. Ying; M. Johnson

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.

Electrostatic Potentials at Nuclei for Atoms From Z=1 to Z=54 Using the aHGBSP1-5 Basis Set   [2025]

Milovanovic, Milan R  ; Murray, Jane S

Investigation of the complete encapsulation process of the noble gases by cryptophanes   [2024]

Cocic, Dusan; Yang, Liu; Puchta, Ralph; Shi, Tiesheng; Van, Eldik Rudi

Small lithium-chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals   [2021]

Milovanović, Milan  

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.  

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

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  

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