化学物理
Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…
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 not amenable to direct visual…
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…
Generative modelling aims to accelerate the discovery of novel chemicals by directly proposing structures with desirable properties. Recently, score-based, or diffusion, generative models have significantly outperformed previous approaches.…
In addition to translational and rotational symmetries, clusters of identical interacting particles possess permutational symmetry. Coarse-grained models for such systems are instrumental in identifying metastable states, providing an…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
The rapid expansion of biomolecular datasets presents significant challenges for computational biology. Quantum computing emerges as a promising solution to address these complexities. This study introduces a novel quantum framework for…
As part of a new approach to calculating the total energy of a diatomic molecule (cluster), it is shown that in the first order of perturbation theory, the total energy of a triatomic cluster is equal to the sum of the total energies of the…
Frozen Density Embedding Theory (FDET) [Wesolowski {\it Phys. Rev. A} {\bf 77}, 012504 (2008)] provides the interpretation of the eigenvalue equations for an embedded $N'$-electron wavefunction, in which the embedding operator is…
Non-perturbative high-harmonic generation (HHG) has recently been observed in the liquid phase, where it was demonstrated to have a different physical mechanism compared to gas and solid phases of matter. The currently best physical picture…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
In this work, the effect of amino acid environment on the nucleobase-centered anion radical shape resonances is investigated by employing uracil as a model system for pyrimidine base in RNA. Anionic uracil-glycine complexes have been used…
Excitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH)…
A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach proposed recently (Li et al., Proc. Nat. Acad. Sci. USA,…
The mechanism by which odorants are recognized by olfactory receptors remains primarily unresolved. While charge transport is believed to play a significant role, its precise nature is still unclear. Here, we present a novel perspective by…
In this study, we systematically investigate how the accuracy of CIA spectra depends on the quality of the ab initio data used. We evaluate quantitatively the impact of different quantum chemical methods and basis sets on spectral features,…
Liquid-liquid equilibria phase diagrams have been determined for the systems: 2-methoxyphenol + n-decane, or + n-dodecane, or + n-tetradecane or + n-hexadecane and for 2-ethoxyphenol + n-octane, or + n-dodecane, or + n-tetradecane, or +…
Thermodynamics, introduced over two centuries ago, remains foundational to our understanding of physical, chemical, biological, and engineering systems. Its principles are traditionally grounded in the statistical mechanics framework, which…
Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density…
We study the photoinduced chemical dynamics of cyclobutanone upon excitation at 200 nm to the 3s Rydberg state using MeV ultrafast electron diffraction (UED). We observe both the elastic scattering signal, which contains information about…