相关论文: Experimental and ab initio studies of the novel pi…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Molecular bonds can be divided into four primary types: ionic, covalent, van der Waals and hydrogen bonds. At ultralow temperatures a novel binding type emerges paving the way for novel molecules and ultracold chemistry [1,2]. The…
Peptide bonds (N-C=O) play a key role in metabolic processes since they link amino acids into peptide chains or proteins. Recently, several molecules containing peptide-like bonds have been detected across multiple environments in the…
Reactions involving atomic carbon in its ground electronic state, C(3P), play an important role in astrochemistry due to high C-atom abundance levels. Here we performed a kinetic investigation of the reaction between C(3P) and acetaldehyde,…
Structures resembling semiclathrates probably arise in liquid aqueous solutions of piperidine at the amine mole fraction below 0.03. With the increasing concentration, the structures gradually decay, but the 1:1 complexes of piperidine with…
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
The self-assembly of pyridyl-functionalized triazine (T4PT) was studied on Au(111) using low-temperature scanning tunneling microscopy (STM) under ultra-high vacuum conditions combined with density functional theory (DFT) calculations. In…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
Atomic carbon in its ground electronic state, C(3P), is expected to be present at high abundances during the evolution of dense molecular clouds. Consequently, its reactions with other interstellar species could have a strong influence on…
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular geometry, providing the basis for the electronic and optical…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…
We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…
A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution…
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration…
Grate and co-workers at Pacific Northwest National Laboratory recently developed high information content triazine-based sequence-defined polymers that are robust by not having hydrolyzable bonds and can encode structure and functionality…
In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
We report on the effect of sp3 hybridized carbon atoms in acene derivatives adsorbed on metal surfaces, namely decoupling the molecules from the supporting substrates. In particular, we have used a Ag(100) substrate and hydrogenated…
After hydrogen, oxygen, and carbon, nitrogen is one of the most chemically active species in the interstellar medium (ISM). Nitrogen bearing molecules have great importance as they are actively involved in the formation of biomolecules.…