The interaction of Na(I), Ca(II), and Mg(II) metal ions with duplex DNA: A theoretical modeling study

1992 ◽  
Vol 44 (S19) ◽  
pp. 145-166 ◽  
Author(s):  
Darrin M. York ◽  
Tom Darden ◽  
David Deerfield ◽  
Lee G. Pedersen
Keyword(s):  
Metal Ions ◽  
Theoretical Modeling ◽  
Duplex Dna ◽  
Modeling Study

scholarly journals Theoretical modeling study of the reaction H + CF 4 → HF + CF 3

2021 ◽  
Author(s):  
Carlos J. Cobos ◽  
Gary Knight ◽  
Paul Marshall ◽  
Jürgen Troe
Keyword(s):  
Theoretical Modeling ◽  
Modeling Study

Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution

2019 ◽  
Vol 25 (6) ◽  
Author(s):  
Ljiljana T. Suručić ◽  
Goran V. Janjić ◽  
Aleksandra A. Rakić ◽  
Aleksandra B. Nastasović ◽  
Aleksandar R. Popović ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Metal Ions ◽  
Theoretical Modeling ◽  
Macroporous Copolymer

Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study

2010 ◽  
Vol 271 (2) ◽  
pp. 325-342 ◽  
Author(s):  
Donghai Mei ◽  
Roger Rousseau ◽  
Shawn M. Kathmann ◽  
Vassiliki-Alexandra Glezakou ◽  
Mark H. Engelhard ◽  
...  
Keyword(s):  
Theoretical Modeling ◽  
Ethanol Synthesis ◽  
Modeling Study

Experimental and theoretical modeling study on the infrared properties of ZrB2 thin film

2020 ◽  
Vol 709 ◽  
pp. 138140 ◽  
Author(s):  
Min Zhang ◽  
Xiaodong Ma ◽  
Juhang Yin ◽  
Yin Zhang ◽  
Li Zhang ◽  
...  
Keyword(s):  
Thin Film ◽  
Theoretical Modeling ◽  
Modeling Study

Effect of albumin mediated clustering on the magnetic behavior of MnFe2O4 nanoparticles: experimental and theoretical modeling study

2019 ◽  
Vol 31 (2) ◽  
pp. 025707 ◽  
Author(s):  
Marianna Vasilakaki ◽  
Nikolaos Ntallis ◽  
Mariangela Bellusci ◽  
Francesca Varsano ◽  
Roland Mathieu ◽  
...  
Keyword(s):  
Magnetic Behavior ◽  
Theoretical Modeling ◽  
Mnfe2o4 Nanoparticles ◽  
Modeling Study

scholarly journals Theoretical and Experimental Study of New Photochromic Bis-Spiropyrans with Hydroxyethyl and Carboxyethyl Substituents

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
E. L. Mukhanov ◽  
I. V. Dorogan ◽  
A. V. Chernyshev ◽  
S. O. Bezuglyi ◽  
I. V. Ozhogin ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Experimental Study ◽  
Metal Ions ◽  
Theoretical Modeling ◽  
Thermal Decay ◽  
Improved Stability ◽  
Thermal Stability Of

Two new asymmetrical bis-spiropyrans with nonequivalent spiropyran units have been investigated. Hydroxyethyl and carboxyethyl substituents have been used to improve thermal stability of the photoinduced merocyanine forms of the bis-spiropyrans. 2-Hydroxyethyl substituted compound is characterized by 4 times more stable merocyanine isomer. 2-Carboxyethyl substituent in the hetarene part enables chelation by metal ions and controllably stabilizes the merocyanine from thermal decay. As a result of theoretical modeling and photochemical experiments, it was shown that obtained compounds are perspective prototypes for multistate light-driven switches with improved stability of photoinduced forms.

Ground and excited state properties of naphthazarin: Absorption spectroscopy and theoretical modeling study

2007 ◽  
Vol 803 (1-3) ◽  
pp. 79-87 ◽  
Author(s):  
M. Savko ◽  
S. Kaščáková ◽  
P. Mojzeš ◽  
D. Jancura ◽  
P. Miškovský ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Theoretical Modeling ◽  
Modeling Study

Heavy Metal Ions Uptake by AlPO-5 and SAPO-5 Nanoparticles: An Experimental and Modeling Study

2017 ◽  
Vol 89 (4) ◽  
pp. 337-347
Author(s):  
Rouholamin Biriaei ◽  
Rouein Halladj ◽  
Sima Askari
Keyword(s):  
Heavy Metal ◽  
Metal Ions ◽  
Heavy Metal Ions ◽  
Modeling Study

scholarly journals Heat and water transfers in the bronchi: clinical insights from a theoretical modeling study

2019 ◽  
Author(s):  
Cyril Karamaoun ◽  
Benjamin Sobac ◽  
Benjamin Mauroy ◽  
Alain Van Muylem ◽  
Benoît Haut
Keyword(s):  
Theoretical Modeling ◽  
Water Transfers ◽  
Modeling Study
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