化学物理
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
We report the successful resolution of the multiplet structure of the K{\alpha}1 x-ray emission in manganese (Mn) complexes through seeded stimulated X-ray emission spectroscopy (seeded S-XES). By employing a femtosecond pump pulse above…
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…
Perturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light and matter are strongly coupled is…
In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enabling the efficient development of linear models, neural…
We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles and iterative triples (DC-CCSDT) based on a tensor decomposition of the triples amplitudes. The triples amplitudes and…
Enantioselective photochemistry provides access to unique molecular structures and functions, with deep implications for fundamental science and industrial applications. Current methods for highly enantioselective photochemistry critically…
We use time-dependent density functional theory-based approaches, TD-DFT and TD-DFTB, to investigate the optical absorption of B800 part of Rhodoblastus acidophilus light-harvesting complex 2 (LH2). Both methods are shown to give…
The development of quantitative methods for characterizing molecular chirality can provide an important tool for studying chirality induced phenomena in molecular systems. Significant progress has been made in recent years toward…
Chemical master equation plays an important role to describe the time evolution of homogeneous chemical system. In addition to the reaction process, it is also accompanied by physical diffusion of the reactants in complex system that is…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
We present a hybrid stochastic-continuum model to study the sulphation of calcium carbonate and the consequent formation of gypsum, a key phenomenon driving marble deterioration. While calcium carbonate and gypsum are continuous random…
The mechanisms of direct detonation initiation (DDI) in methane/air mixtures containing coal particles are investigated through simulations conducted using the Eulerian-Lagrangian method in a two-dimensional configuration. Methane-air…
Traditional QSAR/QSPR and inverse QSAR/QSPR methods often assume that chemical properties are dictated by single molecules, overlooking the influence of molecular interactions and environmental factors. In this paper, we introduce a novel…
The quantum dynamics of Excited State Intramolecular Proton Transfer (ESIPT) is studied using a non-Markovian open quantum system perspective. Models of 2-(2-hydroxyphenyl) benzothiazole (HBT) and 10-hydroxybenzo[h]quinoline (HBQ) are…
Benzophenone serves as a prototype chromophore for studying the photochemistry of aromatic ketones, with applications ranging from biochemistry to organic light-emitting diodes. In particular, its intersystem crossing from the first singlet…
Ruthenium(II) polypyridine compounds often have a relatively long lived triplet metalligand charge transfer (3MLCT) state, making these complexes useful as chromophores for photoactivated electron transfer in photomolecular devices (PMDs).…
We introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that determinant. The definition can be applied to any…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
We present a new implementation of the driven similarity renormalization group (DSRG) based on a density matrix renormalization group (DMRG) reference. The explicit build of high-order reduced density matrices is avoided by forming…