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Journal of Molecular Modeling
|
September 13, 2025
Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study
Leonid Gorb, Anita Sosnowska, Natalia Bulawska, et al.
Journal of Computational Chemistry
|
January 28, 2016
Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach
Liudmyla K Sviatenko, Leonid Gorb, Frances C Hill, et al.
Journal of Molecular Modeling
|
July 8, 2011
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor
Jason Ford-Green, Olexandr Isayev, Leonid Gorb, et al.
Chemosphere
|
May 22, 2007
Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species
Mohammad Qasim, Yana Kholod, Leonid Gorb, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
February 12, 2008
CL-20 photodecomposition: ab initio foundations for identification of products
Yana Kholod, Dmytro Kosenkov, Sergiy Okovytyy, et al.
Journal of Computational Chemistry
|
May 8, 2009
Exploration of density functional methods for one-electron reduction potential of nitrobenzenes
Roman I Zubatyuk, Leonid Gorb, Oleg V Shishkin, et al.
Proteins
|
August 7, 2012
In silico structure-function analysis of E. cloacae nitroreductase
Olexandr Isayev, Carlos E Crespo-Hernández, Leonid Gorb, et al.
The Journal of Organic Chemistry
|
January 27, 2007
Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems
Roman I Zubatyuk, Yulian M Volovenko, Oleg V Shishkin, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 26, 2013
B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study
Tetiana A Zubatiuk, Oleg V Shishkin, Leonid Gorb, et al.
Journal of Molecular Modeling
|
November 27, 2012
Entropy versus aromaticity in the conformational dynamics of aromatic rings
Oleg V Shishkin, Przemyslaw Dopieralski, Irina V Omelchenko, et al.
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Search research articles
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Showing results (51-60 of 89) with videos related to
Sort By:
Page
of 9
Journal of Molecular Modeling
|
September 13, 2025
Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study
Leonid Gorb, Anita Sosnowska, Natalia Bulawska, et al.
Journal of Computational Chemistry
|
January 28, 2016
Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach
Liudmyla K Sviatenko, Leonid Gorb, Frances C Hill, et al.
Journal of Molecular Modeling
|
July 8, 2011
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor
Jason Ford-Green, Olexandr Isayev, Leonid Gorb, et al.
Chemosphere
|
May 22, 2007
Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species
Mohammad Qasim, Yana Kholod, Leonid Gorb, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
February 12, 2008
CL-20 photodecomposition: ab initio foundations for identification of products
Yana Kholod, Dmytro Kosenkov, Sergiy Okovytyy, et al.
Journal of Computational Chemistry
|
May 8, 2009
Exploration of density functional methods for one-electron reduction potential of nitrobenzenes
Roman I Zubatyuk, Leonid Gorb, Oleg V Shishkin, et al.
Proteins
|
August 7, 2012
In silico structure-function analysis of E. cloacae nitroreductase
Olexandr Isayev, Carlos E Crespo-Hernández, Leonid Gorb, et al.
The Journal of Organic Chemistry
|
January 27, 2007
Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems
Roman I Zubatyuk, Yulian M Volovenko, Oleg V Shishkin, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 26, 2013
B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study
Tetiana A Zubatiuk, Oleg V Shishkin, Leonid Gorb, et al.
Journal of Molecular Modeling
|
November 27, 2012
Entropy versus aromaticity in the conformational dynamics of aromatic rings
Oleg V Shishkin, Przemyslaw Dopieralski, Irina V Omelchenko, et al.
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of 9