Szabo & N. Ostlund, Modern Quantum Chemistry, 1989) is also block matrix: The two-center integrals are very tedious to calculate, here I only show the mathematical expression, leaving coding expression using only distance between the two nucleus \vert \boldsymbol{R}_{A} - \boldsymbol{R}_...
aWater is a very simple molecule (two hydrogen atoms combined with one oxygen atom), but that simple combination allows the emergence of exceptional properties that have made water the most important solvent on earth and an essential support to the development of life.[translate]...
Here a prominent hydrogen evolution reaction (HER) of single water molecule on vanadium clusters Vn+ (3 ≤ n ≤ 30) is observed in the reaction of cationic vanadium clusters with water at room temperature. The combined experimental and theoretical studies reveal that the wagging ...
known as hydrogen spillover, has been claimed to play a major role in catalytic processes involving hydrogen. While this phenomenon is well established on reducible oxide supports, its realization on much more commonly used non-reducible oxides is still challenged. Here we present a ...
C231 MLN4924 is a first-in-class, small molecule inhibitor of the Nedd8 Activating Enzyme (NAE). Inhibition of NAE by MLN4924 leads to decreased neddylation and inhibition cullin-dependent ubiquitin ligase (CDL) activity. CDLs are enzyme... Peter G. Smith,M Milhollen,T Traore,... - 《Mo...
The interaction between two ground-state hydrogen atoms in the term Σis very weak. The energy of the singlet term Σhas a deep minimum, which is much higher than the triplet one and may be a metastable state of a hydrogen molecule only. 展开 ...
The ground state rotational spectrum of a hydrogen-bonded dimer formed by vinylacetylene and hydrogen chloride has been detected by the pulsed-nozzle, Fourier-transform microwave technique. Vinylacetylene has been chosen as a prototype acceptor molecule containing two different π-acceptor sites. Rotation...
The adsorption of the 蟺-conjugated organic molecule 伪-sexithiophene which is widely used in molecular electronics has been studied on Au(111) by low-ener... M Kiel,K Duncker,C Hagendorf,... - 《Physical Review B》 被引量: 43发表: 2007年 ...
H2is a symmetric molecule with no direct impact on infrared radiation at temperature and pressure conditions prevailing in the Earth’s atmosphere9. However, hydrogen is recognized as an indirect greenhouse gas through its involvement in chemical reactions which affect the lifetime and concentration of...
Recent years have shown steady progress towards molecular electronics1,2, in which molecules form basic components such as switches3,4,5, diodes6 and electronic mixers7. Often, a scanning tunnelling microscope is used to address an individual molecule, a