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Chemical bonding and bonding models of main-group compounds
The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …
bonding in molecules of the main group atoms according to the current state of knowledge …
The local vibrational mode theory and its place in the vibrational spectroscopy arena
This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …
New way for probing bond strength
J Klein, H Khartabil, JC Boisson… - The Journal of …, 2020 - ACS Publications
The covalent chemical bond is intimately linked to electron sharing between atoms. The
recent independent gradient model (IGM) and its δ g descriptor provide a way to quantify …
recent independent gradient model (IGM) and its δ g descriptor provide a way to quantify …
Uranium: The nuclear fuel cycle and beyond
BMT Costa Peluzo, E Kraka - International Journal of Molecular Sciences, 2022 - mdpi.com
This review summarizes the recent developments regarding the use of uranium as nuclear
fuel, including recycling and health aspects, elucidated from a chemical point of view, ie …
fuel, including recycling and health aspects, elucidated from a chemical point of view, ie …
The intrinsic strength of the halogen bond: Electrostatic and covalent contributions described by coupled cluster theory
V Oliveira, E Kraka, D Cremer - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
36 halogen-bonded complexes YX⋯ ARm (X: F, Cl, Br; Y: donor group; ARm acceptor
group) have been investigated at the CCSD (T)/aug-cc-pVTZ level of theory. Binding …
group) have been investigated at the CCSD (T)/aug-cc-pVTZ level of theory. Binding …
Identification of the strongest bonds in chemistry
R Kalescky, E Kraka, D Cremer - The Journal of Physical …, 2013 - ACS Publications
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 …
strength of the latter. The strongest bonds found in chemistry involve protonated species of …
C2 in a Box: Determining Its Intrinsic Bond Strength for the X1Σg+ Ground State
W Zou, D Cremer - Chemistry–A European Journal, 2016 - Wiley Online Library
The intrinsic bond strength of C2 in its 1Σg+ ground state is determined from its stretching
force constant utilizing MR‐CISD+ Q (8, 8), MR‐AQCC (8, 8), and single‐determinant …
force constant utilizing MR‐CISD+ Q (8, 8), MR‐AQCC (8, 8), and single‐determinant …
The many facets of chalcogen bonding: Described by vibrational spectroscopy
V Oliveira, D Cremer, E Kraka - The Journal of Physical Chemistry …, 2017 - ACS Publications
A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic,
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …
Strength of the pnicogen bond in complexes involving group Va elements N, P, and As
D Setiawan, E Kraka, D Cremer - The Journal of Physical …, 2015 - ACS Publications
A set of 36 pnicogen homo-and heterodimers, R3E··· ER3 and R3E··· E′ R3′, involving
differently substituted group Va elements E= N, P, and As has been investigated at the …
differently substituted group Va elements E= N, P, and As has been investigated at the …