Related papers: High-Throughput Transition-State Searches in Zeoli…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Until now, the fabrication of electrocatalysts to guarantee long life of fuel cells and low consumption of noble metals remains a major challenge. The electrocatalysts based on metals or metal oxides which are used today are limited by the…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…
Interplay of topology and competing interactions can induce new phases and phase transitions at finite temperatures. We consider a weakly coupled two-dimensional hexatic-nematic XY model with a relative $Z_3$ Potts degrees of freedom,and…
The stability of the topological order phase induced by the $Z_3$ Kitaev model, which is a candidate for fault-tolerant quantum computation, against the local order phase induced by the 3-State Potts model is studied. We show that the low…
The partial transposition(PT) operation is an effecient tool in detecting the inseparability of a mixed state. We give an explicit formula for the PT operation for the continuous variable states in Fock space. We then give the necessary and…
Partitioning and transport of water and small solutes into and through nanopores is important to a variety of chemical and biological processes and applications. Here we study the partitioning of positive ions of increasing size into the…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
We present a verified computational model of the SH3 domain transition state (TS) ensemble. This model was built for three separate SH3 domains using experimental s in all-atom protein folding simulations. While averaging over all…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Understanding the equation of state (EOS) of neutron stars (NSs) is a fundamental challenge in astrophysics and nuclear physics. A first-order phase transition (FOPT) at high densities could lead to the formation of a quark core,…
First-order phase transitions (FOPTs) in cold neutron stars (NSs) have been extensively studied and have provided valuable insights into the behavior of the densest matter visible in our Universe, although a strong consensus has yet to…
Solid-state nanopores have received substantial attention in the past years owing to their simplicity and potential applications expected in genomics, sensing, archival information storage, and computing. The underlying sensing technique of…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Resistive pulse sensing is used to characterize and count single particles in solution moving through channels under an electric bias, with nanoscale pores providing enough spatial resolution for single-molecule identification and…
Throughout our history, we, humans, have sought to better control and understand our environment. To this end, we have extended our natural senses with a host of sensors-tools that enable us to detect both the very large, such as the…