相关论文: Vibrational Spectroscopy of Methyl benzoate
In this article, we apply the binary level set method to the Variational Implicit Solvent Model (VISM), which is a theoretical and computational tool to study biomolecular systems with complex topology. Central in VISM is an effective free…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
Variational method is applied to describe Bose-Einstein condensates (BEC) interacting via a pseudo-potential, taking into account quantum fluctuations around the mean field by the Gaussian approximation. Contributions from the pair-wise…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
Despite the popularity of scaled harmonic frequency calculations in chemistry, sparse benchmarking is available to guide users on appropriate level of theory and basis set choices (model chemistry). Here, we assess the performance of over…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
We present a novel hierarchical quantum master equation (HQME) approach which provides a numerically exact description of nonequilibrium charge transport in nanosystems with electronic-vibrational coupling. In contrast to previous work…
Matter-wave interferometry is a highly sensitive tool to measure small perturbations in a quantum system. This property allows the creation of precision sensors for dephasing mechanisms such as mechanical vibrations. They are a challenge…
Approximate Bayesian Computation is widely used to infer the parameters of discrete-state continuous-time Markov networks. In this work, we focus on models that are governed by the Chemical Master Equation (the CME). Whilst originally…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems…
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…
Oscillatory chemical reactions often serve as a timing clock of cellular processes in living cells. The temporal dynamics of protein concentration levels is thus of great interest in biology. Here we propose a theoretical framework to…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
The standard approach to analyzing brain electrical activity is to examine the spectral density function (SDF) and identify predefined frequency bands that have the most substantial relative contributions to the overall variance of the…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Observation of the fine structures (anisotropies, polarization, spectral distortions) of the Cosmic Microwave Background (CMB) is hampered by instabilities, 1/f noise and asymmetries of the radiometers used to carry on the measurements.…
The system of two $Q$-deformed oscillators coupled so that the total Hamiltonian has the su$_Q$(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the…
We present initial results regarding the existence, stability and interaction of linear and nonlinear vibrational modes in a system of two coupled, one dimensional lattices with unequal numbers of masses. The effects on these nonlinear…