Research
Research
Research
Research
1,184+ open-access research outputs.
In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release incorporates improv…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol e…
Coarse-grained (CG) modeling enables molecular simulations to reach time and length scales inaccessible to fully atomistic methods. For classical CG models, the choice of mapping, that is, how atoms a…
The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulation…
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potenti…
The development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors. H…
Machine-learned interatomic potentials (MLIPs) promise to significantly advance atomistic simulations by delivering quantum-level accuracy for large molecular systems at a fraction of the computationa…
The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence appl…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been…
Nanoprecipitation, the rapid solvent-displacement route to nanoscale phase separation, has matured from a simple batch operation into a versatile platform for nanomaterial synthesis. This review synth…
Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of different solvents, addit…
With the rapid development of nanophotonics and cavity quantum electrodynamics, there has been growing interest in how confined electromagnetic fields modify fundamental molecular processes such as el…
In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemistry program suite i…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML…
Pauli exchange-repulsion is the dominant short-range intermolecular interaction and it is an essential component of molecular force fields. Current approaches to modeling Pauli repulsion in molecular …
Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available,…
Molecular docking is a cornerstone of drug discovery to unveil the mechanism of ligand-receptor interactions. With the recent development of deep learning in the field of artificial intelligence, inno…
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing…
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