© 2015 AIP Publishing LLC. Zwitterions are naturally occurring molecules that have a positive and a negative charge group in its structure and are of great importance in many areas of science. Here, the vibrational and hydration dynamics of the zwitterionic system betaine (N,N,N-trimethylglycine) is reported. The linear infrared spectrum of aqueous betaine exhibits an asymmetric band in the 1550-1700 cm-1 region of the spectrum. This band is attributed to the carboxylate asymmetric stretch of betaine. The potential of mean force computed from ab initio molecular dynamic simulations confirms that the two observed transitions of the linear spectrum are related to two different betaine conformers present in solution. A model of the experimenta...
High-resolution infrared spectra of $\beta$-alanine and its water clusters have been studied using s...
textThe effect of electronic decoherence on nonadiabatic (NA) transition rate is investigated with ...
The vibrational spectrum of the Ala-Leu-Ala-Leu peptide in solution, computed from first-principles ...
In this work we have utilized recent density functional theory Born-Oppenheimer molecular dynamics s...
In this work we have utilised recent density functional theory Born-oppenheimer molecular dynamics s...
We present a first principles molecular dynamics study of a deuterated aqueous solution of a single ...
The extent to which the ions affect the nearby water molecules will decide the structure-making or b...
A thorough ab initio study of how the addition of successive water molecules shifts the gas phase zw...
AbstractDissociation kinetics for loss of a water molecule from hydrated ions of lithiated valine, a...
Molecular dynamics simulation is used to investigate the hydration properties of glycine betaine in ...
The current computational study investigates the changes in solvation dynamics of water when introdu...
We performed Car-Parrinello molecular dynamics (CPMD) simulations of deuterated aqueous solution of ...
The extent to which the ions affect the nearby water molecules will decide the structure-making or b...
Till now, there has been ambiguity about the structural heterogeneity inside a solute solvation shel...
Amino acids are the building blocks of proteins, and their detection in outer space thus has implica...
High-resolution infrared spectra of $\beta$-alanine and its water clusters have been studied using s...
textThe effect of electronic decoherence on nonadiabatic (NA) transition rate is investigated with ...
The vibrational spectrum of the Ala-Leu-Ala-Leu peptide in solution, computed from first-principles ...
In this work we have utilized recent density functional theory Born-Oppenheimer molecular dynamics s...
In this work we have utilised recent density functional theory Born-oppenheimer molecular dynamics s...
We present a first principles molecular dynamics study of a deuterated aqueous solution of a single ...
The extent to which the ions affect the nearby water molecules will decide the structure-making or b...
A thorough ab initio study of how the addition of successive water molecules shifts the gas phase zw...
AbstractDissociation kinetics for loss of a water molecule from hydrated ions of lithiated valine, a...
Molecular dynamics simulation is used to investigate the hydration properties of glycine betaine in ...
The current computational study investigates the changes in solvation dynamics of water when introdu...
We performed Car-Parrinello molecular dynamics (CPMD) simulations of deuterated aqueous solution of ...
The extent to which the ions affect the nearby water molecules will decide the structure-making or b...
Till now, there has been ambiguity about the structural heterogeneity inside a solute solvation shel...
Amino acids are the building blocks of proteins, and their detection in outer space thus has implica...
High-resolution infrared spectra of $\beta$-alanine and its water clusters have been studied using s...
textThe effect of electronic decoherence on nonadiabatic (NA) transition rate is investigated with ...
The vibrational spectrum of the Ala-Leu-Ala-Leu peptide in solution, computed from first-principles ...