相关论文: Graph theoretical approach to evaluate molecular i…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
Unimolecular gas phase chemical reactions could be activated by both infrared (IR) radiation and inter-molecular collision in the interstellar environment. Understanding the interplay and competition between the radiation and collision…
An alternative method to the density matrix formalism for the derivation of general expressions of the interaction of polarized atoms with polarized photons and electrons is presented. The expression for the cross-section describing the…
Liquid crystal based technologies have found considerably diversified uses and areas of application over the last few decades, proving to be excellent materials for tunable optical elements from visible to near-infrared frequencies.…
Complex systems of intracellular biochemical reactions have a central role in regulating cell identities and functions. Biochemical reaction systems are typically studied using the language and tools of graph theory. However, graph…
The basic principles of classical and semi-classical theories of molecular optical activity are discussed. These theories are valid for dilute solutions of optically active organic molecules. It is shown that all phenomena known in the…
Graphs are fundamental objects that find widespread applications across computer science and beyond. Graph Theory has yielded deep insights about structural properties of various families of graphs, which are leveraged in the design and…
We predict topological electron crystals driven by the interplay of interlayer Coulomb attraction and topological miniband physics in bilayer graphene--Mott insulator heterostructures. Charge transfer creates a charge neutral, mass…
Time-continuous dynamical systems defined on graphs are often used to model complex systems with many interacting components in a non-spatial context. In the reverse sense attaching meaningful dynamics to given 'interaction diagrams' is a…
Microscopic control over polar molecules with tunable interactions would enable realization of novel quantum phenomena. Using an applied electric field gradient, we demonstrate layer-resolved state preparation and imaging of ultracold…
The study of molecule-target interaction is quite important for drug discovery in terms of target identification, hit identification, pathway study, drug-drug interaction, etc. Most existing methodologies utilize either biomedical network…
We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
We present a mesoscopic approach to granular crystal dynamics, which comprises a three-dimensional finite-element model and a one-dimensional regularized contact model. The approach investigates the role of vibrational-energy trapping…
We present the first experimental observation of cold collisions between two different species of neutral polar molecules, each prepared in a single internal quantum state. Combining for the first time the techniques of Stark deceleration,…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
The electronic properties of graphene under any arbitrary uniaxial strain field are obtained by an exact mapping of the corresponding tight-binding Hamiltonian into an effective one-dimensional modulated chain. For a periodic modulation,…
Graph clustering is a fundamental technique in data analysis with applications in many different fields. While there is a large body of work on clustering undirected graphs, the problem of clustering directed graphs is much less understood.…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Recent observations of destructive quantum interference in single-molecule junctions confirm the role played by quantum effects in the electronic conductance properties of molecular systems. We show here that the destructive interference…