Related papers: Design principles for the energy level tuning in d…
Understanding the nature of the interface between a biomaterial implant and the biological fluid is an essential step towards creating improved implant materials. This study examined a diamond-like carbon coating biomaterial, the surface…
Using a diverse set of 100 oligothiophenes, extrapolated oligomer and polymer HOMO, LUMO and HOMO-LUMO gaps are shown to be accurately estimated from the computed values of the trimer HOMO, trimer LUMO and trimer HOMO-LUMO gaps. These…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
In this article, the processes of energy absorption and coherent transfer in a dimer is studied. The dimer includes two two-level pigments --- donor and acceptor, where donor is assumed being excited by a control pulse in the time domain.…
Using photoemission spectroscopy, we determine the relationship between electronic energy level alignment at a metal-molecule interface and single-molecule junction transport data. We measure the position of the highest occupied molecular…
The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of the Metal-Organic…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
Cavity-magnon polaritons (CMPs) are the associated quasiparticles of the hybridization between cavity photons and magnons in a magnetic sample placed in a microwave resonator. In the strong coupling regime, where the macroscopic coupling…
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
We develop a mathematically rigorous theory for the quantum transfer processes in degenerate donor-acceptor dimers in contact with a thermal environment. We calculate explicitly the transfer rates and the acceptor population efficiency. The…
Transformer blocks typically combine multi-head attention (MHA) for token mixing with gated MLPs for token-wise feature transformation, yet many choices in their parameterization remain largely empirical. We introduce Causal Energy…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
The dependence of the transport properties on the specific location of the Fermi level in molecular electronics devices is studied by using electrodes of different materials. The zero-bias transport properties are shown to depend…
We study the energy structure and the coherent transfer of an extra electron or hole along aperiodic polymers made of $N$ monomers, with fixed boundaries, using B-DNA as our prototype system. We use a Tight-Binding wire model, where a site…