Chemical Physics
Geometric integrators of the Schr\"{o}dinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement, but, unfortunately, is restricted to…
To alleviate the computational cost associated with on-the-fly ab initio semiclassical calculations of molecular spectra, we propose the single-Hessian thawed Gaussian approximation, in which the Hessian of the potential energy at all…
In this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model combines graph neural networks and Gaussian processes to…
The liquid-liquid equilibrium (LLE) curves have been determined for the 2-hydroxyl-benzaldehyde (salicylaldehyde, SAC) + CH$_3$(CH$_2$)$_n$CH$_3$ mixtures ($n$ = 5,6,7,8,9). The equilibrium temperatures were determined observing, by means…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and at (293.15-303.15) K are reported for the binary systems N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA), + N-butylbutan-1-amine (DBA), + butan-1-amine (BA) or +…
The coexistence curves of liquid-liquid equilibrium (LLE) for the mixtures: phenylacetonitrile + heptane, + octane, + nonane, + cyclooctane, or + 2,2,4-trimethylpentane and for 3-phenylpropionitrile + heptane, or + octane are reported.…
Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: computational workflows for the coarse-grained (CG) Martini force…
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS) to generate over 7 million ROP polymers…
This research investigates the use of artificial intelligence and machine learning techniques to predict the toxicity of nanoparticles, a pressing concern due to their pervasive use in various industries and the inherent challenges in…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Sulfur dioxide (SO$_2$) and nitrogen monoxide (NO) are some of the gas impurities present in the carbon dioxide (CO$_2$) separated from fume using post combustion capture process. Even in a small amount, these impurities may have an impact…
Interactions and structure of organic carbonate + alkane, and 1-alkanol + organic carbonate mixtures have been investigated by means of a set of molar excess functions: enthalpies, volumes, isobaric heat capacities, or entropies; and…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and at (293.15-303.15) K, are reported for the binary systems N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA), + N-butylbutan-1-amine (DBA), + butan-1-amine (BA) or +…
The allyl radical (C3H5) is a well-characterized hydrocarbon radical, renowned for its pivotal role as an intermediate species in high-energy environments. Its core excited states can elucidate intricate details pertaining to its electronic…
An interaction site-based model of two-dimensional alcohols is proposed as a follow up of the recent SSMB site-site model for 2D water [J. Mol. Liq. 386 (2023 122475]. Computer simulation studies indicate that the model exhibits hbond-type…
The utilization of excited charge carriers in semiconductor nanocrystals (NCs) for optoelectronic technologies has been a long-standing goal in the field of nanoscience. Experimental efforts to extend the lifetime of excited carriers have…
We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…
The advent of Neural-network Quantum States (NQS) has significantly advanced wave function ansatz research, sparking a resurgence in orbital space variational Monte Carlo (VMC) exploration. This work introduces three algorithmic…
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wavepackets of…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…