化学物理
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated…
Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables…
Atomistic force fields that are tuned to describe folded proteins predict overly compact structures for intrinsically disordered proteins (IDPs). To correct this, improvements in force fields to better model IDPs are usually paired with…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
High-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated \textit{ab initio} thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enable sub-kJ/mol accuracy in gas-phase thermochemical…
Quantum dot arrays in the form of molecular nanoporous networks are renown for modifying the electronic surface properties through quantum confinement. Here we show that, compared to the pristine surface state, the fundamental energy of the…
The Floquet-Magnus and Fer expansion schemes were introduced in solid-state nuclear magnetic resonance (NMR) in 2011 and 2006, respectively. Key features of the Floquet magnus expansion are its ability to account for the calculations…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
This article presents the application of continuous Floquet theory in solid-state NMR. Continuous Floquet theory extends traditional Floquet theory to non-continuous Hamiltonians, enabling the description of observable effects not fully…
The exchange of energy between electronic and nuclear motion is the origin of non-adiabaticity and plays an important role in many molecular phenomena and processes. Conical intersections (CIs) of different electronic potential energy…
Recent experimental findings reveal non-conventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed \textit{Non-Aromatic Fluorescence} (NAF). This phenomenon is exclusive to aggregated…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
Determining the Fourier representation of various molecular interactions is important for constructing density-based field theories from a microscopic point of view, enabling a multiscale bridge between microscopic and mesoscopic…
A new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while significantly improving the description of…
Interaction frames play an important role in describing and understanding experimental schemes in magnetic resonance. They are often used to eliminate dominating parts of the spin Hamiltonian, e.g., the Zeeman Hamiltonian in the usual…