[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations

TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin… - The Journal of …, 2020 - pubs.aip.org
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Recent advances in THz detection of water

H Ge, Z Sun, Y Jiang, X Wu, Z Jia, G Cui… - International Journal of …, 2023 - mdpi.com
The frequency range of terahertz waves (THz waves) is between 0.1 and 10 THz and they
have properties such as low energy, penetration, transients, and spectral fingerprints, which …

Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water

V Balos, NK Kaliannan, H Elgabarty, M Wolf… - Nature Chemistry, 2022 - nature.com
The solvation of ions changes the physical, chemical and thermodynamic properties of
water, and the microscopic origin of this behaviour is believed to be ion-induced …

Three-step one-way model in terahertz biomedical detection

Y Peng, J Huang, J Luo, Z Yang, L Wang, X Wu… - PhotoniX, 2021 - Springer
Terahertz technology has broad application prospects in biomedical detection. However, the
mixed characteristics of actual samples make the terahertz spectrum complex and difficult to …

Quantum information theoretic approach to the mind–brain problem

DD Georgiev - Progress in Biophysics and Molecular Biology, 2020 - Elsevier
The brain is composed of electrically excitable neuronal networks regulated by the activity of
voltage-gated ion channels. Further portraying the molecular composition of the brain …

[HTML][HTML] Two-dimensional terahertz spectroscopy of condensed-phase molecular systems

K Reimann, M Woerner, T Elsaesser - The Journal of Chemical …, 2021 - pubs.aip.org
Nonlinear terahertz (THz) spectroscopy relies on the interaction of matter with few-cycle THz
pulses of electric field amplitudes up to megavolts/centimeter (MV/cm). In condensed-phase …

[HTML][HTML] Analysis of the response mechanisms of Pinellia ternata to terahertz wave stresses using transcriptome and metabolic data

D Wang, S Sarsaiya, X Qian, L Jin, F Shu… - Frontiers in Plant …, 2023 - frontiersin.org
Pinellia ternata (Thunb.) Breit.(Araceae), a significant medicinal plant, has been used to treat
various diseases for centuries. Terahertz radiation (THZ) is located between microwaves …

Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite

Z Zhang, J Zhang, ZJ Liu, NS Dahod… - Science …, 2023 - science.org
Layered hybrid perovskites exhibit emergent physical properties and exceptional functional
performances, but the coexistence of lattice order and structural disorder severely hinders …

Modeling of protein hydration dynamics is supported by THz spectroscopy of highly diluted solutions

KN Woods - Frontiers in Chemistry, 2023 - frontiersin.org
In this investigation, we report the effect on the microscopic dynamics and interactions of the
cytokine interferon gamma (IFN-γ) and antibodies to IFN-γ (anti-IFN-γ) and to the interferon …

Vibrational Dynamics at Aqueous–Mineral Interfaces

SM Piontek, E Borguet - The Journal of Physical Chemistry C, 2022 - ACS Publications
The dynamics of water at mineral surfaces has attracted much attention due to the marked
differences, compared to the bulk, in the ability of interfacial water populations to redistribute …