相关论文: Unassigned distance geometry and the Buckminsterfu…
In 1985, "During experiments aimed at understanding the mechanisms by which long-chain carbon molecules are formed in interstellar space and circumstellar shells", Harry Kroto and his collaborators serendipitously discovered a new form of…
We mathematically investigate four molecular models of buckminsterfullerene (C60) discussing the strengths and weaknesses of each, and a new orthorhombic 20-dodecahedron model is proposed to replace the traditional truncated icosahedron…
Fullerenes are hollow carbon molecules where each atom is connected to exactly three other atoms, arranged in pentagonal and hexagonal rings. Mathematically, they can be combinatorially modeled as planar, 3-regular graphs with facets…
Molecular structures appear to be natural candidates for a quantum technology: individual atoms can support quantum superpositions for long periods, and such atoms can in principle be embedded in a permanent molecular scaffolding to form an…
A fullerene, or buckyball, is a trivalent graph on the sphere with only pentagonal and hexagonal faces. Building on ideas of Thurston, we use modular forms to give an exact formula for the number of oriented fullerenes with a given number…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
Buckminsterfullerene (C60) was recently confirmed to be the largest molecule identified in space. However, it remains unclear how, and where this molecule is formed. It is generally believed that C60 is formed from the build up of small…
Fullerenes are an allotrope of carbon having hollow, cage-like structure. Atoms in the molecule are arranged in pentagonal and hexagonal rings, such that each atom is connected to three other atoms. Simple polyhedra having only pentagonal…
In nature the three-dimensional structure of a protein is encoded in the corresponding gene. In this paper we describe a new method for encoding the three-dimensional structure of a protein into a binary sequence. The feature of the method…
Apart from being the gateway for all access to the eukaryotic genome, chromatin has in recent years been identified as carrying an epigenetic code regulating transcriptional activity. The detailed knowledge of this code contrasts the…
The remarkable physical properties of buckminsterfullerene, C$_{60}$, have attracted intense research activity since its original discovery. Total quantum state resolved measurements of isolated C$_{60}$ molecules have been of particularly…
A method is suggested for estimation of structural properties of amorphous fullerene and its derivatives produced by vacuum annealing. The method is based on the fitting of the neutron or x-ray powder diffraction patterns for scattering…
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of unitary optimization techniques. The…
Wolumes is a fast and stand-alone computer program written in standard C that allows the measure of atom volumes in proteins. Its algorithm is a simple discretization of the space by means of a grid of points at 0.75 Angstroms from each…
Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which can lead to selection of abundant fullerene isomers (like…
We demonstrate a new technique for creating unique forms of pure sp2-bonded carbon and unprecedented hetero-molecules. These new structures, which we refer to as sculpturenes, are formed by sculpting selected shapes from bilayer graphene,…
The Discretizable Molecular Distance Geometry Problem (DMDGP) aims to determine the three-dimensional protein structure using distance information from nuclear magnetic resonance experiments. The DMDGP has a finite number of candidate…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Ultrafast diffraction imaging is a powerful tool to retrieve the geometric structure of gas-phase molecules with combined picometre spatial and attosecond temporal resolution. However, structural retrieval becomes progressively difficult…