Assessment of phase-field-crystal concepts using long-time molecular dynamics

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Sorption of mercury (Hg) in soils is suggested to be predominantly associated with organic matter (OM). However, there is a growing collection of research that suggests that clay minerals and oxides are also important solid phases for the sorption of solu ...

Dynamical perturbations modify the states of classical systems in surprising ways and give rise to important applications in science and technology. For example, Floquet engineering exploits the possibility of band formation in the frequency domain when a ...

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Realand imaginary -time quantum state evolutions are crucial in physics and chemistry for exploring quantum dynamics, preparing ground states, and computing thermodynamic observables. On near -term devices, variational quantum time evolution is a promising ...

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Mechanical resonators are widely used in sensors, transducers and optomechanical systems, where mechanical dissipation sets the ultimate limit to performance. Over the past 15 years, the quality factors in strained mechanical resonators have increased by f ...

Water can be vitrified if it is cooled at high rates, which makes it possible to outrun crystallization in so-called no man’s land, a range of deeply supercooled temperatures where water crystallizes rapidly. Here, we study the reverse process in pure wate ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

Ammonia borane (AB) has been extensively studied as a solid-state hydrogen storage material. On the other hand, its reactivity with CO2 is still unclear, especially in the solid state. By carefully controlling the CO2 pressure and temperature, AB efficient ...

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

The time-honored Allen -Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that the harmonic app ...

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Assessment of phase-field-crystal concepts using long-time molecular dynamics

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Organic matters, but inorganic matters too: column examination of elevated mercury sorption on low organic matter aquifer material using concentrations and stable isotope ratios

Kapitza Stabilization of Quantum Critical Order

Solvation Free Energies from Machine Learning Molecular Dynamics

Efficient and insightful descriptors for representing molecular and material space

Exciton migration in two-dimensional materials

Variational quantum time evolution without the quantum geometric tensor

Modeling friction and wear using an adaptive discrete-continuum coupling

Machine learning-aided generative molecular design

Ultrahigh-quality-factor micro- and nanomechanical resonators using dissipation dilution

Flash Melting Amorphous Ice

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Computational Homogenization for Inverse Design of Surface-based Inflatables

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Solvent- and catalyst-free reduction of CO2 with ammonia borane

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Unearthing the foundational role of anharmonicity in heat transport in glasses

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice