Books & Articles

252 entries « 3 of 17 »

2017

Gorb Leonid, Zubatiuk Tatiana, Zubatyuk Roman, Hovorun Dmytro, Leszczynski Jerzy

d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics (Journal Article)

Journal of Molecular Modeling, 23 (10), pp. 289, 2017, ISSN: 1610-2940.

(Abstract | Links | BibTeX | Tags: DNA geometrical and energetic characteristics, DNA mini helixes, Geometrical counterpoise type correction)

Vargaljuk, Viktor, Okovytyy, Sergiy, Polonskyy, Volodymyr, Kramska, Olga, Shchukin, Anatoly, Leszczynski, Jerzy

Copper Crystallization from Aqueous Solution: Initiation and Evolution of the Polynuclear Clusters (Journal Article)

Journal of Cluster Science, 28 (5), pp. 2517–2528, 2017, ISSN: 1040-7278.

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Bobby Portis, Ali Mirchi, Maryam Emami Khansari, Avijit Pramanik, Corey R. Johnson, Douglas R. Powell, Jerzy Leszczynski, Md. Alamgir Hossain

An Ideal C 3 -Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m -Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors (Journal Article)

ACS Omega, 2 (9), pp. 5840–5849, 2017, ISSN: 2470-1343.

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Jagiello, Karolina, Sosnowska, Anita, Kar, Supratik, Demkowicz, Sebastian, Daśko, Mateusz, Leszczynski, Jerzy, Rachon, Janusz, Puzyn, Tomasz

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS (Journal Article)

Structural Chemistry, 28 (4), pp. 1017–1032, 2017, ISSN: 1040-0400.

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Gooch, Aminah, Sizochenko, Natalia, Rasulev, Bakhtiyor, Gorb, Leonid, Leszczynski, Jerzy

In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study (Journal Article)

Environmental Toxicology and Chemistry, 36 (8), pp. 2227–2233, 2017, ISSN: 07307268.

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Nhat, Pham Vu, Si, Nguyen Thanh, Leszczynski, Jerzy, Nguyen, Minh Tho

Another look at structure of gold clusters Au n from perspective of phenomenological shell model (Journal Article)

Chemical Physics, 493 , pp. 140–148, 2017, ISSN: 03010104.

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Kirilchuk, Andrey A., Rozhenko, Alexander B., Leszczynski, Jerzy

On structure and stability of pyrimidine ylidenes and their homologues (Journal Article)

Computational and Theoretical Chemistry, 1103 , pp. 83–91, 2017, ISSN: 2210271X.

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Yilmaz, Vedat, Yilmaz, Hayriye, Arslan, Zikri, Leszczynski, Jerzy

Novel Imprinted Polymer for the Preconcentration of Cadmium with Determination by Inductively Coupled Plasma Mass Spectrometry (Journal Article)

Analytical Letters, 50 (3), pp. 482–499, 2017, ISSN: 0003-2719.

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Watkins, Marquita, Sizochenko, Natalia, Moore, Quentarius, Golebiowski, Marek, Leszczynska, Danuta, Leszczynski, Jerzy

Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis (Journal Article)

Journal of Molecular Modeling, 23 (2), pp. 39, 2017, ISSN: 1610-2940.

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Nhat, Pham Vu, Majumdar, Devashis, Leszczynski, Jerzy, Nguyen, Minh Tho

Structural Evolution, Vibrational Signatures and Energetics of Niobium Clusters from Nb2 to Nb20 (Incollection)

pp. 87–135, 2017.

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Sizochenko, Natalia, Syzochenko, Michael, Gajewicz, Agnieszka, Leszczynski, Jerzy, Puzyn, Tomasz

Predicting Physical Properties of Nanofluids by Computational Modeling (Journal Article)

The Journal of Physical Chemistry C, 121 (3), pp. 1910–1917, 2017, ISSN: 1932-7447.

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Gajewicz, A., Jagiello, K., Cronin, M. T. D., Leszczynski, J., Puzyn, T.

Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available (Journal Article)

Environ. Sci.: Nano, 4 (2), pp. 346–358, 2017, ISSN: 2051-8153.

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Toropova, A.P., Toropov, A.A., Veselinović, A.M., Veselinović, J.B., Leszczynska, D., Leszczynski, J.

Quasi-SMILES as a Novel Tool for Prediction of Nanomaterials′ Endpoints (Incollection)

Multi-Scale Approaches in Drug Discovery, pp. 191–221, Elsevier, 2017.

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Kar, Supratik, Roy, Kunal, Leszczynski, Jerzy

On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments (Incollection)

pp. 203–302, 2017.

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Ahmed, Lucky, Rasulev, Bakhtiyor, Kar, Supratik, Krupa, Paweł, Mozolewska, Magdalena A., Leszczynski, Jerzy

Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose (Journal Article)

Nanoscale, 9 (29), pp. 10263–10276, 2017, ISSN: 2040-3364.

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252 entries « 3 of 17 »