Hydration of a sulfuric acid–oxalic acid complex: acid dissociation and its atmospheric implication

RSC Advances ◽  
2015 ◽  
Vol 5 (60) ◽  
pp. 48638-48646 ◽  
Author(s):  
Shou-Kui Miao ◽  
Shuai Jiang ◽  
Jiao Chen ◽  
Yan Ma ◽  
Yu-Peng Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Sulfuric Acid ◽  
Oxalic Acid ◽  
Density Functional ◽  
Structural Characteristics ◽  
Acid Dissociation ◽  
Acid Complex ◽  
Functional Theory ◽  
Insight Into

We have investigated structural characteristics and thermodynamics of the hydration of a sulfuric acid–oxalic acid complex using density functional theory to gain insight into the ternary nucleation and its atmospheric implication.

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

scholarly journals Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate

2006 ◽  
Vol 110 (22) ◽  
pp. 7178-7188 ◽  
Author(s):  
Theo Kurtén ◽  
Markku R. Sundberg ◽  
Hanna Vehkamäki ◽  
Madis Noppel ◽  
Johanna Blomqvist ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Sulfuric Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Density Functional ◽  
Hydrogen Sulfate ◽  
Functional Theory ◽  
Ammonium Hydrogen ◽  
Ammonium Hydrogen Sulfate
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