相关论文: Electrophilicity as a Possible Descriptor of the K…

A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…

Different dynamical states ranging from coherent, incoherent to chimera, multichimera, and related transitions are addressed in a globally coupled nonlinear continuum chemical oscillator system by implementing a modified complex…

We report measurements of the real and imaginary parts of the AC conductivity in the quantum limit, \hbar \omega > k_B T of insulating nominally uncompensated n-type silicon. The observed frequency dependence shows evidence for a crossover…

We formulate a general mean-field theory of a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new…

The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…

Scaling analysis exploiting timescale separation has been one of the most important techniques in the quantitative analysis of nonlinear dynamical systems in mathematical and theoretical biology. In the case of enzyme catalyzed reactions,…

Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited…

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…

There is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and does not scale to the astronomical size of chemical space. In…

Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…

Kinetic isotope effect (KIE) is a common physicochemical effect to elucidate complicated microscopic reaction mechanism in biological, chemical and physical systems. Especially, the exchange of hydrogen to deuterium is a standard approach…

Electrophoresis has been shown as a novel methodology to enhance heat conduction capabilities of nanocolloidal dispersions. A thoroughly designed experimental system has been envisaged to solely probe heat conduction across nanofluids by…

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…

In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…

With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…

The success of spectroscopy to characterise equilibrium fluids, for example the heat capacity ratio, suggests a parallel approach for active fluids. Here, we start from a hydrodynamic description of chiral active fluids composed of spinning…

In this work we study, at the single molecular level, the thermodynamic and dynamic characteristics of an enzymatic reaction comprising a rate limiting step. We investigate how the stability of the enzyme-state stationary probability…

The creation of synthetic systems that emulate the defining properties of living matter, such as motility, gradient-sensing, signalling and replication, is a grand challenge of biomimetics. Such imitations of life crucially contain active…

Cells generally convert nutrient resources to useful products via energy transduction. Accordingly, the thermodynamic efficiency of this conversion process is one of the most essential characteristics of living organisms. However, although…

The out-of-equilibrium character of active systems is often twofold, arising from both the activity itself and from non-reciprocal couplings between constituents. A well-established measure to quantify the system's distance from equilibrium…