Chemical Physics
Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment, but an efficient description of non-local interactions that…
The radial time-independent Schr\"odinger equation is solved for the diatomic molecules: H2, LiH, HCl, CO, VH, CrH, CuLi, TiC, NiC, and ScN using the recently developed Nikiforov-Uvarov Functional Analysis (NUFA) method. A modified Morse…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
Thin metal-organic framework films grown in a layer-by-layer manner have been the subject of growing interest. Herein we investigate one of the most popular frameworks, type HKUST-1. Firstly, we show a synthesis procedure resulting in quick…
Systems of the type linear primary or secondary amine + cyclohexane, or + polar compound (namely, linear or cyclic monoether, + 1,4-dioxane, + N,N-dialkylamide, or + ethanitrile) have been investigated using literature data, and by means of…
Synthetic polymers have a distribution of chain lengths which can be characterized by dispersity, D. Macroscopic properties of polymers are influenced by chain mobility in the melt and manipulating D can significantly impact these…
Accurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure-properties relationships of molecular species, which has led to a proliferation of machine learning tools designed for…
Densities and speeds of sound at a temperature $T$ = 298.15 K, relative permittivities at 1 MHz and refractive indices at the sodium D-line at $T$ = (293.15 K to 303.15 K), all at a pressure p = 0.1 MPa, are reported for liquid mixtures…
Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, over the whole composition range have been determined for the liquid mixtures N,N-dimethylformamide (DMF) or N,N-dimethylacetamide (DMA) + butan-1-amine (BA), or + hexan-1-amine (HxA), or…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and refractive indices at the sodium D-line, $n_{\text{D}}$, are reported at 0.1 MPa and at (293.15-303.15) K for the binary systems 1-alkanol + di-n-propylamine (DPA). Their…
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
Endothermic singlet fission (SF), an exciton multiplication process that produces a pair of high-energy triplet excitons (T1T1), is appealing for photovoltaic or photoelectrochemical applications, as it allows the conversion of entropy into…
The limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of thermodynamic models and equations of state. In the…
We recently presented a quantitative model to explain the particle-size dependence of photoluminescence (PL) quantum yields and revealed that exciton quenching is not diffusion controlled, but limited by surface reactions. However, the…
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the…
Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accelerated CG dynamics. In the context of the…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
Densities, $\rho$, and kinematic viscosities, $\nu$, have been determined at atmospheric pressure and at (293.15-303.15) K for binary mixtures formed by methanol and one linear polyether of the type CH$_3$-O-(CH$_2$CH$_2$O)$_n$-CH$_3$ ($n$…
Mixtures formed by 1-alkanol and one strongly polar compound (nitromethane (NM), ethanenitrile (EtN), dimethyl sulfoxide (DMSO), sulfolane (SULF), nitrobenzene (NTBz) or benzonitrile (BzCN)) have been investigated on the basis of a set of…