Molecular density functional theory of solvation: From polar solvents to water

2011 ◽  
Vol 134 (19) ◽  
pp. 194102 ◽  
Author(s):  
Shuangliang Zhao ◽  
Rosa Ramirez ◽  
Rodolphe Vuilleumier ◽  
Daniel Borgis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polar Solvents ◽  
Functional Theory ◽  
Molecular Density

scholarly journals Study of a water-graphene capacitor with molecular density functional theory

2019 ◽  
Vol 151 (12) ◽  
pp. 124111 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Benjamin Rotenberg ◽  
Daniel Borgis ◽  
Mathieu Salanne
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Density

scholarly journals A molecular density functional theory approach to electron transfer reactions

2019 ◽  
Vol 10 (7) ◽  
pp. 2130-2143 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Benjamin Rotenberg ◽  
Maximilien Levesque ◽  
Daniel Borgis ◽  
Mathieu Salanne
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Transfer Reactions ◽  
Interfacial Water ◽  
Theory Approach ◽  
Computational Tool ◽  
Functional Theory ◽  
Electron Transfer Reactions ◽  
Molecular Density

Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.

Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101697-101706 ◽  
Author(s):  
Tuhin S. Khan ◽  
Shelaka Gupta ◽  
Md. Imteyaz Alam ◽  
M. Ali Haider
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Polar Solvents ◽  
Functional Theory ◽  
Partially Saturated ◽  
Diels Alder Reaction ◽  
Reactivity Descriptor

​The retro-Diels–Alder (rDA) reaction of partially saturated 2-pyrones were studied using density functional theory (DFT) calculations in polar and non-polar solvents, and fundamental descriptors were proposed to understand the electronic and solvent effect.

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