The mode-specific vibrational energy relaxation of the amide I ′ and amide II ′ modes in NMA-d1/(D2O)n (n) 0-3) clusters were studied using the time-dependent perturbation theory at the B3LYP/aug-cc-pvdz level. The amide modes were identified for each cluster based on the potential energy distribution of each mode. The vibrational population relaxation time constants were derived for the amide I ′ and II ′ modes. Results for the amide I ′ mode relaxation of NMA-d1/(D2O)3 agree well with previous experimental results. The energy relaxation pathways were identified, and both intra- and intermolecular mechanisms were found to be important. The amide II ′ mode was identified in the energy transfer pathways from the excited amide I ′ mode of NMA...
Vibrational analysis in solution and the theoretical determination of infrared and Raman spectra are...
A multireference time-dependent coupled cluster (MRTDCCM) study of the intramolecular vibrational re...
This paper uncovers novel and specific dynamical mechanisms that initiate large-amplitude collective...
We studied the pathways of vibrational energy relaxation of the amide I (~1660 cm-1) and amide II (~...
The vibrational relaxation of the amide I mode of deuterated <i>N</i>-methylacetamide in D<sub>2</su...
With use of a time-dependent perturbation theory, vibrational energy relaxation (VER) of isotopicall...
ABSTRACT: Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, quartic ...
Population transfer between vibrational eigenstates is important for many phenomena in chemistry. In...
We report the vibrational dynamics of amide modes of N-methylformamide (NMF), N-methylacetamide (NMA...
The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies...
Nonequilibrium molecular dynamics (MD) simulations together with physics-based force fields are used...
The amide vibrational modes play an important role in energy transport and relaxation in polypeptide...
In this study, we performed QM/MM molecular dynamics simulations of a simple biomolecular model, N-m...
Two-dimensional infrared spectroscopy is capable of following the transfer of vibrational energy bet...
We performed time- and polarization-resolved pump–probe and two-dimensional infrared (2D-IR) experim...
Vibrational analysis in solution and the theoretical determination of infrared and Raman spectra are...
A multireference time-dependent coupled cluster (MRTDCCM) study of the intramolecular vibrational re...
This paper uncovers novel and specific dynamical mechanisms that initiate large-amplitude collective...
We studied the pathways of vibrational energy relaxation of the amide I (~1660 cm-1) and amide II (~...
The vibrational relaxation of the amide I mode of deuterated <i>N</i>-methylacetamide in D<sub>2</su...
With use of a time-dependent perturbation theory, vibrational energy relaxation (VER) of isotopicall...
ABSTRACT: Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, quartic ...
Population transfer between vibrational eigenstates is important for many phenomena in chemistry. In...
We report the vibrational dynamics of amide modes of N-methylformamide (NMF), N-methylacetamide (NMA...
The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies...
Nonequilibrium molecular dynamics (MD) simulations together with physics-based force fields are used...
The amide vibrational modes play an important role in energy transport and relaxation in polypeptide...
In this study, we performed QM/MM molecular dynamics simulations of a simple biomolecular model, N-m...
Two-dimensional infrared spectroscopy is capable of following the transfer of vibrational energy bet...
We performed time- and polarization-resolved pump–probe and two-dimensional infrared (2D-IR) experim...
Vibrational analysis in solution and the theoretical determination of infrared and Raman spectra are...
A multireference time-dependent coupled cluster (MRTDCCM) study of the intramolecular vibrational re...
This paper uncovers novel and specific dynamical mechanisms that initiate large-amplitude collective...