Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bonding on the electronic structure of hydrogen cyanide (HCN). Our calculations determine the origin of nitrogen-specific Raman spectral features from resonant inelastic X-ray scattering occurring in the presence of a water molecule and an electric dipole field. The similarity of the two interactions in altering the electronic structure of the nitrogen atom differs only in the covalent contributions from the water molecule. The CN stretching mode as a structural probe was also investigated to study the electronic origin of the anomalous frequency shift of the nitrile group when subjected to hydrogen bonding and an electrostatic dipole field. The ...
A gas‐phase nitrogen–nitrogen noncovalent interaction has been unveiled in the nitroethane–trimethyl...
Quantum calculations are used to examine whether a AH∙∙D H-bond is unambiguously verified by a downf...
Short, strong hydrogen bonds (SSHBs) have been a source of interest and considerable speculation ove...
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bond...
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bond...
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bond...
Vibrational spectroscopy is a powerful tool for characterizing the complex noncovalent interactions ...
The effect of intermolecular H-bonding interactions on the local electronic structure of N-containin...
The work of this thesis is focused on employment of ab initio quantum chemistry calculations to prob...
The effect of intermolecular H-bonding interactions on the local electronic structure of N-containin...
The effect of hydrogen on the electronic structure of amorphous carbon-nitrogen alloys (a-CNx) prepa...
A theoretical investigation of HCNBF3 and HCNBCl3 was undertaken with the aim of understanding the c...
Nitrite coordination to heme cofactors is a key step in the anaerobic production of the signaling mo...
The bandwidth of the nitrile (CN) stretching vibration of 5-cyanotryptophan shows a significant bro...
Understanding on the spectroscopic properties of a functional group is essential to use it to detect...
A gas‐phase nitrogen–nitrogen noncovalent interaction has been unveiled in the nitroethane–trimethyl...
Quantum calculations are used to examine whether a AH∙∙D H-bond is unambiguously verified by a downf...
Short, strong hydrogen bonds (SSHBs) have been a source of interest and considerable speculation ove...
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bond...
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bond...
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bond...
Vibrational spectroscopy is a powerful tool for characterizing the complex noncovalent interactions ...
The effect of intermolecular H-bonding interactions on the local electronic structure of N-containin...
The work of this thesis is focused on employment of ab initio quantum chemistry calculations to prob...
The effect of intermolecular H-bonding interactions on the local electronic structure of N-containin...
The effect of hydrogen on the electronic structure of amorphous carbon-nitrogen alloys (a-CNx) prepa...
A theoretical investigation of HCNBF3 and HCNBCl3 was undertaken with the aim of understanding the c...
Nitrite coordination to heme cofactors is a key step in the anaerobic production of the signaling mo...
The bandwidth of the nitrile (CN) stretching vibration of 5-cyanotryptophan shows a significant bro...
Understanding on the spectroscopic properties of a functional group is essential to use it to detect...
A gas‐phase nitrogen–nitrogen noncovalent interaction has been unveiled in the nitroethane–trimethyl...
Quantum calculations are used to examine whether a AH∙∙D H-bond is unambiguously verified by a downf...
Short, strong hydrogen bonds (SSHBs) have been a source of interest and considerable speculation ove...