Related papers: UKRmol+: a suite for modelling of electronic proce…
We present a variant of the recently developed quantum corrected model (QCM) for plasmonic nanoparticles [Nature Commun. 3, 825 (2012)] using non-local boundary conditions. The QCM accounts for electron tunneling in narrow gap regions of…
We introduce MolMiner, a fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. MolMiner supports conditional generation of molecules over twelve properties, enabling flexible control across…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
A new version of the R-matrix Floquet theory for laser-assisted electron-atom scattering is presented. The theory is non-perturbative and applicable to a non-relativistic many-electron atom or ion in a homogeneous linearly polarized field.…
There are many ways to represent a molecule as input to a machine learning model and each is associated with loss and retention of certain kinds of information. In the interest of preserving three-dimensional spatial information, including…
Neutrino-electron scattering is a purely leptonic fundamental interaction and therefore provides an important channel to test the Standard Model, especially at the low energy-momentum transfer regime. We derived constraints on neutrino…
A new code, based on the Quantum Molecular Dynamics theoretical approach, has been developed and interfaced to the FLUKA evaporation/fission/Fermi break-up module. At present, this code is undergoing a series of validation tests. In this…
Phoretic particles exploit local self-generated physico-chemical gradients to achieve self-propulsion at the micron scale. The collective dynamics of a large number of such particles is currently the focus of intense research efforts, both…
Capturing the interplay between electronic correlations and many-particle entanglement requires a unified framework for Hamiltonian and eigenbasis renormalization. In this work, we apply the unitary renormalization group (URG) scheme…
Accurately predicting enzyme functionality remains one of the major challenges in computational biology, particularly for enzymes with limited structural annotations or sequence homology. We present a novel multimodal Quantum Machine…
We study the framework of $U(1)_X$ models with kinetic mixing and/or mass mixing terms. We give general and exact analytic formulas and derive limits on a variety of $U(1)_X$ models that induce new physics contributions to neutrino-electron…
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…
We employ the Unitary Correlation Operator Method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction…
The quark mixing (CKM) matrix is near-diagonal, whereas the lepton mixing (PMNS) matrix is not. We learn that both observations can generically be explained within an ultraviolet completion of the Standard Model with gravity. We find that…
We present a new reduced-order computational method for the molecular dynamics simulation of entangled polymer systems. The polymer chains are modeled as continuous Gaussian chains. Our algorithm is based on the application of the molecular…
Graph neural networks (GNNs) have achieved remarkable success in molecular property prediction. However, traditional graph representations struggle to effectively encode the inherent 3D spatial structures of molecules, as molecular…
We present a scattering model for nuclei with similar masses. In this three-body model, the projectile has a core+valence structure, whereas the target is identical to the core nucleus. The three-body wave functions must be symmetrized for…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…