Publications

Crystalline Ropes of Metallic Carbon Nanotubes

Fullerene single-wall nanotubes (SWNTs) were produced in yields of more than 70 percent by condensation of a laser-vaporized carbon-nickel-cobalt mixture at 1200°C. X-ray diffra...

Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2

How SARS-CoV-2 binds to human cells Scientists are racing to learn the secrets of severe acute respiratory syndrome–coronavirus 2 (SARS-CoV-2), which is the cause of the pandemi...

Automatic atom type and bond type perception in molecular mechanical calculations

A local exchange-correlation potential for the spin polarized case. i

The local density theory is developed by Hohenberg, Kohn and Sham is extended to the spin polarized case. A spin dependent one- electron potential pertinent to ground state prop...

European Position Paper on Rhinosinusitis and Nasal Polyps 2020

The European Position Paper on Rhinosinusitis and Nasal Polyps 2020 is the update of similar evidence based position papers published in 2005 and 2007 and 2012. The core objecti...

Energy Band-Gap Engineering of Graphene Nanoribbons

We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the char...

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

This article introduces MMFF94, the initial published version of the Merck molecular force field (MMFF). It describes the objectives set for MMFF, the form it takes, and the ran...

Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells

Chemically tuned inorganic-organic hybrid materials, based on CH3NH3(═MA)Pb(I(1-x)Br(x))3 perovskites, have been studied using UV-vis absorption and X-ray diffraction patterns a...

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ₁ and χ₂ Dihedral Angles

While the quality of the current CHARMM22/CMAP additive force field for proteins has been demonstrated in a large number of applications, limitations in the model with respect t...

A Simplification of the Hartree-Fock Method

It is shown that the Hartree-Fock equations can be regarded as ordinary Schr\"odinger equations for the motion of electrons, each electron moving in a slightly different potenti...

Weyl and Dirac semimetals in three-dimensional solids

Weyl and Dirac semimetals are three-dimensional phases of matter with gapless electronic excitations that are protected by topology and symmetry. As three-dimensional analogs of...

How To Correctly Determine the Band Gap Energy of Modified Semiconductor Photocatalysts Based on UV–Vis Spectra

ADVERTISEMENT RETURN TO ISSUEPREVViewpointNEXTHow To Correctly Determine the Band Gap Energy of Modified Semiconductor Photocatalysts Based on UV–Vis SpectraPatrycja MakułaPatry...