Research
Research
Research
Research
1,184+ open-access research outputs.
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DL…
In materials and pharmaceutical development, rapidly and accurately determining the similarity between X-ray powder diffraction (XRPD) measurements is crucial for efficient solid form screening and an…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for d…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mec…
Biofouling represents a critical challenge in marine transportation, healthcare, and food manufacturing, among other industries, as it promotes contamination and increases maintenance costs. Zwitterio…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has bee…
Friction is a phenomenon that manifests across all spatial and temporal scales, from the molecular to the macroscopic scale. It describes the dissipation of energy from the motion of particles or abst…
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H$_3^+$ molecular ion including the magnetic couplings of the proton spins and mol…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexi…
Single-molecule experiments are a unique tool to characterize the structural dynamics of biomolecules. However, reconstructing molecular details from noisy single-molecule data is challenging. Simulat…
The accelerated demand for electrochemical energy storage urges the need for new, sustainable, stable and lightweight materials able to store high energy densities rapidly and efficiently. Development…
The development of machine learning (ML) methods has made quantum chemistry (QC) calculations more accessible by reducing the compute cost incurred in conventional QC methods. This has since been tran…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of ne…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new m…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our pre…
Multi-criteria decision making (MCDM) is necessary for choosing one from the available alternatives (or from the obtained Pareto-optimal solutions for multi-objective optimization), where the performa…
The possibility of observing correlation-driven charge migration has been a driving force behind theoretical and experimental developments in the field of attosecond molecular science since its incept…
Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an…
Physics-informed neural networks (PINN) is a machine learning (ML)-based method to solve partial differential equations that has gained great popularity due to the fast development of ML libraries in …
The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the …
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