A Computational Exploration of Ammonia Adsorption on the Kaolinite Clay Surface

Chemistry Africa ◽

10.1007/s42250-021-00275-3 ◽

2021 ◽

Author(s):

Moussa Diawara ◽

Mady Kamissoko ◽

Seyfeddine Rahali ◽

Drissa Samaké ◽

Moussa Tamboura ◽

...

Keyword(s):

Ammonia Adsorption ◽

Kaolinite Clay ◽

Clay Surface ◽

Computational Exploration

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Structure and Mineral Composition of Soil Cement Based on Kaolinite Clay Modified with a Complex Hydrophobic–Plasticizer Additive Based on Polycarboxylate Ether and Octyltriethoxysilane

Polymer Science Series D ◽

10.1134/s199542122004005x ◽

2020 ◽

Vol 13 (4) ◽

pp. 447-452

Author(s):

P. E. Bulanov ◽

E. Yu. Ermilova ◽

R. Z. Rakhimov ◽

O. V. Stoyanov

Keyword(s):

Mineral Composition ◽

Kaolinite Clay ◽

Soil Cement ◽

Polycarboxylate Ether

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Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2009.04.119 ◽

2009 ◽

Vol 19 (13) ◽

pp. 3637-3641 ◽

Author(s):

Robert T. Hendricks ◽

Jay B. Fell ◽

James F. Blake ◽

John P. Fischer ◽

John E. Robinson ◽

...

Keyword(s):

Binding Modes ◽

Polymerase Inhibitors ◽

Computational Exploration ◽

Hcv Ns5b ◽

Nucleoside Inhibitors ◽

Ns5b Polymerase

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Experimental and Computational Exploration of the NaF–ThF4 Fuel System: Structure and Thermochemistry

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c04830 ◽

2021 ◽

Author(s):

Maarten B. J. W. Schreuder ◽

Jaén A. Ocádiz Flores ◽

Aimen E. Gheribi ◽

Ondrej Beneš ◽

Jean-Christophe Griveau ◽

...

Keyword(s):

System Structure ◽

Fuel System ◽

Computational Exploration

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Computational exploration and anti-mycobacterial activity of potential inhibitors of Mycobacterium tuberculosis acetyl coenzyme A carboxylase as anti-tubercular agents

SAR and QSAR in Environmental Research ◽

10.1080/1062936x.2021.1882563 ◽

2021 ◽

Vol 32 (3) ◽

pp. 191-205

Author(s):

J. Kuldeep ◽

S.K. Sharma ◽

B.N. Singh ◽

M.I. Siddiqi

Keyword(s):

Mycobacterium Tuberculosis ◽

Acetyl Coenzyme A ◽

Acetyl Coenzyme ◽

Computational Exploration ◽

Potential Inhibitors ◽

Acetyl Coenzyme A Carboxylase

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Computational exploration of cis-regulatory modules in rhythmic expression data using the “Exploration of Distinctive CREs and CRMs” (EDCC) and “CRM Network Generator” (CNG) programs

PLoS ONE ◽

10.1371/journal.pone.0190421 ◽

2018 ◽

Vol 13 (1) ◽

pp. e0190421

Author(s):

Pavlos Stephanos Bekiaris ◽

Tobias Tekath ◽

Dorothee Staiger ◽

Selahattin Danisman

Keyword(s):

Expression Data ◽

Regulatory Modules ◽

Rhythmic Expression ◽

Network Generator ◽

Computational Exploration

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Computational Exploration of Heterolytic Halogen−Carbon Bond Scission Photoreactions in Ruthenium Polypyridyl Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp111000d ◽

2011 ◽

Vol 115 (14) ◽

pp. 3122-3132 ◽

Author(s):

Paul J. Vallett ◽

Niels H. Damrauer

Keyword(s):

Ruthenium Polypyridyl ◽

Polypyridyl Complexes ◽

Carbon Bond ◽

Bond Scission ◽

Computational Exploration ◽

Ruthenium Polypyridyl Complexes

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Computational Exploration of the Direct Reduction of CO2 to CO Mediated by Alkali Metal and Alkaline Earth Metal Chloride Anions

Organometallics ◽

10.1021/acs.organomet.1c00213 ◽

2021 ◽

Author(s):

Joakim S. Jestilä ◽

Einar Uggerud

Keyword(s):

Alkali Metal ◽

Alkaline Earth ◽

Direct Reduction ◽

Earth Metal ◽

Metal Chloride ◽

Alkaline Earth Metal ◽

Computational Exploration ◽

Reduction Of Co2

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Computational exploration of polymorphisms in 5-Hydoxytryptamine 5-HT1A and 5-HT2A receptors associated with psychiatric disease

Gene ◽

10.1016/j.gene.2012.04.008 ◽

2012 ◽

Vol 502 (1) ◽

pp. 16-26 ◽

Author(s):

J. Febin Prabhu Dass ◽

C. Sudandiradoss

Keyword(s):

Psychiatric Disease ◽

Computational Exploration

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Versatile Electronic and Magnetic Properties of Corrugated V2O5 Two-Dimensional Crystal and Its Derived One-Dimensional Nanoribbons: A Computational Exploration

The Journal of Physical Chemistry C ◽

10.1021/jp204174p ◽

2011 ◽

Vol 115 (24) ◽

pp. 11983-11990 ◽

Author(s):

Qing Tang ◽

Fengyu Li ◽

Zhen Zhou ◽

Zhongfang Chen

Keyword(s):

Magnetic Properties ◽

Two Dimensional ◽

One Dimensional ◽

Electronic And Magnetic Properties ◽

Computational Exploration ◽

Dimensional Crystal

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Computational exploration of heterometal substitution into the decaniobate framework, [Nb10O28]6−

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01092a ◽

2021 ◽

Author(s):

C. André Ohlin

Keyword(s):

Thermodynamic Control ◽

Computational Exploration

The relative energetics of isomers of [MzNb9O28]11−z− is investigated computationally; new synthetic targets are identified, thermodynamic control is discussed, and prediction of spin state is investigated.

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