Interplay between non-covalent interactions in complexes and crystals with halogen bonds
EV Bartashevich, VG Tsirelson - Russian Chemical Reviews, 2014 - iopscience.iop.org
Studies on the structure and properties of complexes and crystals with halogen bonding
accompanied by different secondary non-covalent interactions are summarized. The signs of …
accompanied by different secondary non-covalent interactions are summarized. The signs of …
Genetics first or metabolism first? The formamide clue
R Saladino, G Botta, S Pino, G Costanzo… - Chemical Society …, 2012 - pubs.rsc.org
Life is made of the intimate interaction of metabolism and genetics, both built around the
chemistry of the most common elements of the Universe (hydrogen, oxygen, nitrogen, and …
chemistry of the most common elements of the Universe (hydrogen, oxygen, nitrogen, and …
Cooperativity in multiple unusual weak bonds
This review covers two aspects concerning cooperativity in multiple weak bonds: a summary
of literature results and a theoretical study of a complete series of model complexes. All the …
of literature results and a theoretical study of a complete series of model complexes. All the …
Comparison of cooperativity in CH⊙⊙⊙ O and OH⊙⊙⊙ O hydrogen bonds
T Kar, S Scheiner - The Journal of Physical Chemistry A, 2004 - ACS Publications
The ability of one H-bond in a chain to affect others is assessed by comparing the CH⊙⊙⊙
O bonds in (H2CO) n and (HFCO) n to the OH⊙⊙⊙ O bonds in (H2O) n. Both sorts of …
O bonds in (H2CO) n and (HFCO) n to the OH⊙⊙⊙ O bonds in (H2O) n. Both sorts of …
Efficiently incorporating quintuple interactions into geometric deep learning force fields
Abstract Machine learning force fields (MLFFs) have instigated a groundbreaking shift in
molecular dynamics (MD) simulations across a wide range of fields, such as physics …
molecular dynamics (MD) simulations across a wide range of fields, such as physics …
Cooperativity between the Halogen Bond and the Hydrogen Bond in H3N⋅⋅⋅XY⋅⋅⋅HF Complexes (X, Y=F, Cl, Br)
Q Li, Q Lin, W Li, J Cheng, B Gong, J Sun - ChemPhysChem, 2008 - Wiley Online Library
Ab initio calculations are used to provide information on H3N⋅⋅⋅ XY⋅⋅⋅ HF triads (X, Y=
F, Cl, Br) each having a halogen bond and a hydrogen bond. The investigated triads include …
F, Cl, Br) each having a halogen bond and a hydrogen bond. The investigated triads include …
From Additivity to cooperativity in chemistry: Can cooperativity be measured?
L Tebben, C Mück‐Lichtenfeld… - … A European Journal, 2017 - Wiley Online Library
Cooperative effects can be observed in various research areas in chemistry; cooperative
catalysis is well‐established, the assembly of compounds on surfaces can be steered by …
catalysis is well‐established, the assembly of compounds on surfaces can be steered by …
Very long‐range effects: cooperativity between anion–π and hydrogen‐bonding interactions
The interplay between two important non‐covalent interactions involving aromatic rings
(namely anion–π and hydrogen bonding) is investigated. Very interesting cooperativity …
(namely anion–π and hydrogen bonding) is investigated. Very interesting cooperativity …
Interplay between tetrel bonding and hydrogen bonding interactions in complexes involving F2XO (X= C and Si) and HCN
Q Tang, Q Li - Computational and Theoretical Chemistry, 2014 - Elsevier
Abstract The complexes F 2 XO⋯ NCH⋯ NCH and F 2 XO⋯ HCN⋯ HCN (X= C and Si) have
been studied by quantum chemical calculations at the MP2/aug-cc-pVTZ level. These four …
been studied by quantum chemical calculations at the MP2/aug-cc-pVTZ level. These four …
Halogen–water–hydrogen bridges in biomolecules
P Zhou, J Lv, J Zou, F Tian, Z Shang - Journal of structural biology, 2010 - Elsevier
The importance of water in biological systems has long been recognized in chemistry and
biology communities. In this article we describe a new manner by which water affects …
biology communities. In this article we describe a new manner by which water affects …