Research
Research
Research
Research
408+ open-access research outputs.
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet su…
The wave-particle duality of massive macromolecules -- such as the fullerene C$_{60}$ -- is a well-established quantum phenomenon. However, whether the quantum behavior of large organic molecules acti…
After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitativel…
Understanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems are…
The behavior of many complex systems, from nanostructured materials to animal colonies, is governed by local transitions that, while involving a restricted number of interacting units, may generate co…
The influence of the reduced mass on the results of the approximation by the Morse function of the ground electronic state term potential U(r) of hydrogen molecule nH2 for seven symmetrical isotopolog…
Exploration of the structure formation and dynamics of animate and inanimate matter on the nanometer scale is a highly interdisciplinary field of rapidly emerging research. It is relevant for various …
Spinel compounds AB$_{2}$X$_{4}$ consist of both tetrahedral (AX$_{4}$) and octahedral (BX$_{6}$) environments with the former forming a diamond lattice and the latter a geometrically frustrated pyroc…
Inspired by macroscale vehicles, many molecular machines have been synthesized yet. Due to the importance of atomic manipulation at the surface, nanocars are of particular interest. Nanocar wheels pla…
Tear gases, or chemical demonstration control agents (DCA), were originally created as weapons that could severely disable or kill enemy troops. Though banned in war, these chemicals are still used in…
We introduce a pseudo-mass parameterized Schr\"odinger-like alchemical equation which contains nuclear charges as variables, treating nuclear charges, nuclear coordinates and electronic coordinates on…
Adding salt to water at ambient pressure affects its thermodynamic properties. At low salt concentration, anomalies such as the density maximum are shifted to lower temperature, while at large enough …
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several comp…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectr…
Water keeps puzzling scientists because of its numerous properties which behave oppositely to usual liquids: for instance, water expands upon cooling, and liquid water is denser than ice. To explain t…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic e…
A peak anomaly is observed in the magnetic susceptibility as a function of temperature in solid H2O near Tp=60 K. At external magnetic fields below 2 kOe, Tp becomes positive in the temperature range …
A lambda-type divergent rise of Raman linewidth of liquid nitrogen near its critical temperature has been a subject of many discussions in the past[1-5]. Here we explore the possibility of such an ano…
In this manuscript, we will introduce a recently developed program GPView, which can be used for wave function analysis and visualization. The wave function analysis module can calculate and generate …
H2O is one of the most important substances needed in sustaining life; but yet not much is known about its ground state. Here, a previously unidentified anomaly is identified in the form of a minimum …
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