Research
Research
Research
Research
486+ open-access research outputs.
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained …
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of…
We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabilities in systems wit…
Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property p…
Predicting the perceived intensity of odorants remains a fundamental challenge in sensory science due to the complex, non-linear behavior of their response, as well as the difficulty in correlating mo…
We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster method for the double electron attachment problem. In this work, the exact two-component Hamil…
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple properties. In this wor…
Predicting how protein mutations affect drug binding remains a major challenge, particularly when the mutations are distal from the binding site. In this study, we introduce a coupled simulation workf…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separat…
Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, ass…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However,…
The analysis of nuclear magnetic resonance parameters, such as the indirect nuclear spin-spin coupling constants, in terms of contributions from localised molecular orbitals is a commonly used approac…
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The runti…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical a…
The third and fourth density and acoustic virial coefficients of neon were determined at temperatures between 10 and 5000 K from first principles employing the path-integral Monte Carlo (PIMC) approac…
The attraction term in an equation of state for gases, $-a c^2$, proposed by Rankine in 1854, is generally related to the London dispersion force via the equation for the second virial coefficient, $B…
Predicting non-covalent host-guest recognition remains challenging due to the complex interplay of electrostatics, dispersion, and steric effects, and the limited transferability of existing docking a…
Analyzing nonadiabatic molecular dynamics trajectories traditionally heavily relies on expert intuition and visual pattern recognition, a process that is difficult to formalize. We present VisU, a vis…
Predicting olfactory perception directly from molecular structure is central to fragrance design that plays a role in a wide range of industries, such as perfumery, food and beverage, and health care.…
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the deficiencies of standa…
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