Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study

2021 ◽  
Author(s):  
Kono H. Lemke
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Vibrational Spectra ◽  
Water Clusters ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Solvation Dynamics ◽  
Hydroxide Ion

Electronic structure theory and CPMD simulations are employed to investigate the structure, solvation dynamics and vibrational spectra of OH−(H2O)n.

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

2019 ◽  
Vol 21 (21) ◽  
pp. 10914-10922 ◽  
Author(s):  
Michael C. Bowman ◽  
Gary E. Douberly ◽  
Henry F. Schaefer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectra ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Molecular Electronic Structure

Three constitutional isomers of both Ca2H2 and Ca2H4 have been characterized with molecular electronic structure theory.

Theoretical chemistry developments: from electronic structure to simulations

2015 ◽  
Vol 17 (22) ◽  
pp. 14268-14269
Author(s):  
Barbara Kirchner ◽  
Frank Neese
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Theoretical Chemistry ◽  
Electronic Structure Theory ◽  
Coarse Grained ◽  
Structure Theory ◽  
Classical Molecular Dynamics ◽  
Coarse Grained Simulations ◽  
Almost All

Theoretical chemistry – ranging from electronic structure theory to classical molecular dynamics or even coarse grained simulations – nowadays plays an eminent role in almost all branches of chemistry.

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