Structure, organization, and heterogeneity of water-containing deep eutectic solvents
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with
varying water content is investigated from 2D IR (with the C–N stretch vibration of the SCN …
varying water content is investigated from 2D IR (with the C–N stretch vibration of the SCN …
Permutationally invariant, reproducing kernel-based potential energy surfaces for polyatomic molecules: From formaldehyde to acetone
Constructing accurate, high-dimensional molecular potential energy surfaces (PESs) for
polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) …
polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) …
Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics
Extensions and improvements of empirical force fields are discussed in view of applications
to computational vibrational spectroscopy and reactive molecular dynamics simulations …
to computational vibrational spectroscopy and reactive molecular dynamics simulations …
Force Fields for Deep Eutectic Mixtures: Application to Structure, Thermodynamics and 2D-Infrared Spectroscopy
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy
function for an eutectic system consisting of water, SCN–, K+ and acetamide is improved vis …
function for an eutectic system consisting of water, SCN–, K+ and acetamide is improved vis …
Synthesis and evaluation of the sensitivity and vibrational lifetimes of thiocyanate and selenocyanate infrared reporters
Two novel 2′-deoxyadenosine (dA) analogues, Si2–dA–SCN and Si2–dA–SeCN, and two
novel phenylalanine (Phe) analogues, Boc–Me–PheCH2SCN and Boc–Me–PheCH2SeCN …
novel phenylalanine (Phe) analogues, Boc–Me–PheCH2SCN and Boc–Me–PheCH2SeCN …
Extending the vibrational lifetime of azides with heavy atoms
F Chalyavi, AJ Schmitz, NR Fetto, MJ Tucker… - Physical Chemistry …, 2020 - pubs.rsc.org
The development of novel vibrational reporters (VRs), aka infrared (IR) probes, to study local
environments and dynamic processes in biomolecules and materials continues to be an …
environments and dynamic processes in biomolecules and materials continues to be an …
[HTML][HTML] Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and Xe
The transition between the gas-, supercritical-, and liquid-phase behavior is a fascinating
topic, which still lacks molecular-level understanding. Recent ultrafast two-dimensional …
topic, which still lacks molecular-level understanding. Recent ultrafast two-dimensional …
Dynamics and infrared spectrocopy of monomeric and dimeric wild type and mutant insulin
The infrared spectroscopy and dynamics of− CO labels in wild type and mutant insulin
monomer and dimer are characterized from molecular dynamics simulations using validated …
monomer and dimer are characterized from molecular dynamics simulations using validated …
Site-selective dynamics of azidolysozyme
The spectroscopic response of and structural dynamics around all azido-modified alanine
residues (AlaN 3) in lysozyme are characterized. It is found that AlaN 3 is a positionally …
residues (AlaN 3) in lysozyme are characterized. It is found that AlaN 3 is a positionally …
Multipolar force fields for amide-I spectroscopy from conformational dynamics of the alanine trimer
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution are
characterized from molecular dynamics simulations using different energy functions …
characterized from molecular dynamics simulations using different energy functions …