Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Robert Kalescky"'
Publikováno v:
Molecules, Vol 26, Iss 4, p 950 (2021)
For decades one has strived to synthesize a compound with the longest covalent C−C bond applying predominantly steric hindrance and/or strain to achieve this goal. On the other hand electronic effects have been added to the repertoire, such as real
Externí odkaz:
https://doaj.org/article/cbe1e3038c294b178874ef64dbd0ee93
Publikováno v:
PLoS Computational Biology, Vol 12, Iss 4, p e1004893 (2016)
Intra-protein information is transmitted over distances via allosteric processes. This ubiquitous protein process allows for protein function changes due to ligand binding events. Understanding protein allostery is essential to understanding protein
Externí odkaz:
https://doaj.org/article/2c3d238b3fb04875975816f20bb8cdc3
Publikováno v:
Molecules, Vol 26, Iss 950, p 950 (2021)
Molecules
Volume 26
Issue 4
Molecules
Volume 26
Issue 4
For decades one has strived to synthesize a compound with the longest covalent C-C bond applying predominantly steric hindrance and/or strain to achieve this goal. On the other hand electronic effects have been added to the repertoire, such as realiz
Publikováno v:
The Journal of Physical Chemistry A. 119:1689-1700
Allostery is a ubiquitous process for protein regulatory activity in which a binding event can change a protein's function carried out at a distal site. Despite intensive theoretical and experimental investigation of protein allostery in the past fiv
Publikováno v:
The Journal of Physical Chemistry A. 118:1948-1963
CX (X = F, Cl, Br, I) and CE bonding (E = O, S, Se, Te) was investigated for a test set of 168 molecules using the local CX and CE stretching force constants k(a) calculated at the M06-2X/cc-pVTZ level of theory. The stretching force constants were u
Publikováno v:
International Journal of Quantum Chemistry. 114:1060-1072
The carbon—halogen and carbon—chalcogen bonding of 84 molecules was investigated utilizing local vibrational modes calculated at the M06-2X/cc-pVTZ level of theory including anharmonicity corrections in all cases. The relative bond strength order
Publikováno v:
The Journal of Physical Chemistry A. 117:8981-8995
Increasing the effective electronegativity of two atoms forming a triple bond can increase the strength of the latter. The strongest bonds found in chemistry involve protonated species of hydrogen cyanide, carbon monoxide, and dinitrogen. CCSD(T)/CBS
Publikováno v:
Molecular Physics. 111:1497-1510
The 24 normal and 24 local vibrational modes of the formic acid dimer formed by two trans formic acid monomers to a ring (TT1) are analysed utilising preferentially experimental frequencies, but also CCSD(T)/CBS and ωB97X-D harmonic vibrational freq
Publikováno v:
Journal of Molecular Modeling. 19:2865-2877
Local vibrational modes can be directly derived from normal vibrational modes using the method of Konkoli and Cremer (Int J Quant Chem 67:29, 1998). This implies the calculation of the harmonic force constant matrix F (q) (expressed in internal coord
Publikováno v:
Chemical Physics Letters. 554:243-247
Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm−1 compared to a normal mode stretching frequency of just 143 cm−1. The adiabatic connection s