Chemical Physics
Parahydrogen (pH2) is a convenient and cost efficient source for magnetic resonance signal enhancement. Transient interaction of pH2 with a metal organic complex in a signal amplification by reversible exchange (SABRE) experiment enabled…
Xylopyranose is the principal monosaccharide unit of hemicellulose, one of the three major biopolymers of lignocellulosic biomass. Understanding its decomposition mechanism is increasingly relevant for thermochemical biorefinery research…
Photosystem II (PSII) can achieve near-unity quantum efficiency of light harvesting in ideal conditions and can dissipate excess light energy as heat to prevent formation of reactive oxygen species under light stress. Understanding how this…
We formulate frequency fluctuations of intramolecular vibrations of a solute by exploring the fluctuation of the electrostatic potential by solvents. We present a numerical methodology for estimating the frequency fluctuations; the…
There is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investigate the structure, stability, and energetical ordering of…
The objective of this study is to evaluate whether the number of requisite training samples can be reduced with the use of various transfer learning models for predicting, for example, the chemical source terms of the data-driven…
Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…
This study offers a physics-based framework for understanding chemical reactions, unveiling the pivotal role of the occupied reactive orbital (ORO), the most stabilized occupied molecular orbital during a reaction, in driving atomic nuclei…
Background: Multilayer perceptron (MLP) aided multi-objective particle swarm optimization algorithm (MOPSO) is employed in the present article to optimize the liquefied petroleum gas (LPG) thermal cracking process. This new approach…
A method combining denoising diffusion probabilistic models (DDPMs) with the string method is presented to generate minimum free energy paths between metastable states in molecular systems. It has been demonstrated in recent work that DDPMs…
While collision lifetimes are a fundamental property of few-body scattering events, their behavior at ultralow temperatures is not completely understood. We derive a general expression for the Smith lifetime Q-matrix using multichannel…
The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy and efficiency in calculating atomic energies and forces to…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
In single vibronic level (SVL) fluorescence experiments, the electronically excited initial state is also excited in one or several vibrational modes. Whereas computing all contributing Franck-Condon factors individually becomes impractical…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
A sensitivity increase of two orders of magnitude in proton (1H) and carbon (13C) spins via dynamic nuclear polarization (DNP) has been accomplished recently using a compact benchtop DNP polarizer operating at 1 T and 77 K. However the DNP…
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability…
Sodium-ion batteries have garnered significant attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and pricing volatility of key minerals. Here we assess their techno-economic…
Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…