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chemistry, physical (42) 42
physics, atomic, molecular & chemical (41) 41
ab initio calculations (35) 35
noncovalent interactions (28) 28
pi interactions (27) 27
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a: molecular structure, quantum chemistry, general theory (6) 6
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Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2011, Volume 1, Issue 3, pp. 440 - 459
In this review, we analyze the interaction of ions with aromatic rings from several points of view. We start with a short history of cation–π and anion–π... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2014, Volume 136, Issue 8, pp. 3208 - 3218
Herein, we report our latest experimental investigations of halide−π interactions in solution. We base this research on the thermodynamic characterization of a... 
Journal Article
Chemical science, ISSN 2041-6520, 02/2016, Volume 7, Issue 2, pp. 1038 - 1050
Noncovalent interactions have a constitutive role in the science of intermolecular relationships, particularly those involving aromatic rings such as π-π and... 
Journal Article
Chemical Science, ISSN 2041-6520, 2016, Volume 7, Issue 2, pp. 1038 - 1050
Journal Article
International Journal of Molecular Sciences, ISSN 1661-6596, 04/2015, Volume 16, Issue 4, pp. 8934 - 8948
In this manuscript we consider from a theoretical point of view the recently reported experimental quantification of anion-π interactions (the attractive force... 
Binding energies | Anion–π interaction | DFT calculations | Thermodynamics | Calixarenes - chemistry | Quantum Theory | Hydrogen Bonding | Models, Chemical | Solutions | Porphyrins - chemistry | Acetonitriles - chemistry | Chlorides - chemistry | binding energies | anion–π interaction
Journal Article
2009, Neural information processing series, ISBN 0262170051, xv, 229
Dataset shift is a common problem in predictive modeling that occurs when the joint distribution of inputs and outputs differs between training and test... 
Machine learning | Computing and Processing
Book
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2012, Volume 14, Issue 40, pp. 14061 - 14066
The energetic and geometric features of pnicogen-π complexes involving different types of aromatic rings (benzene, trifluorobenzene, hexafluorobenzene and... 
Benzene - chemistry | Models, Molecular | Triazines - chemistry | Quantum Theory | Electrons
Journal Article
ChemPhysChem, ISSN 1439-4235, 12/2017, Volume 18, Issue 23, pp. 3462 - 3468
Competition between hydrogen‐ (HB) and halogen‐bonded (XB) 4‐ammoniumpyridine and halogenammonium (NHnF3−nX+; n=0–3; X=F, Cl, Br, and I) cation–cation... 
density functional calculations | halogens | cations | solvent effects | hydrogen bonds | CHIRAL DISCRIMINATION | STABILITY | ENVIRONMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DONORS | DIMERS | WEAK | ANION-ANION COMPLEXES | CLUSTERS | OXOANIONS | CHEMISTRY | Fluorides | Hydrogen | Hydrogen bonding | Analysis | Bonds | Force and energy
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 40, pp. 27939 - 27950
Stable minima showing halogen bonds between charged molecules with the same sign have been explored by means of theoretical calculations. The dissociation... 
DISTANCE | SIGMA-HOLE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHASE EXTRACTION | CHEMISTRY | CHEMISTRY, PHYSICAL | SYSTEMS | NONCOVALENT INTERACTIONS | ELECTRON-DENSITY | HYDROGEN-BONDS | CRITICAL-POINT | MOLECULES | Perturbation theory | Mathematical analysis | Halogens | Chemical bonds | Cations | Minima | Electron density | Monomers
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2016, Volume 18, Issue 40, pp. 27939 - 27950
Stable minima showing halogen bonds between charged molecules with the same sign have been explored by means of theoretical calculations. The dissociation... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 06/2019, Volume 21, Issue 21, pp. 11313 - 11319
In this manuscript we have combined a CSD (Cambridge Structural Database) analysis with theoretical calculations (RI-MP2/def2-TZVP level of theory) to study... 
SF4 | TOPOLOGY | CHARGE-TRANSFER COMPLEXES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COORDINATION | BASIS-SETS | ADDUCTS | HALOGEN | HYDROGEN-BONDS | SURFACES
Journal Article
Inorganics, ISSN 2304-6740, 01/2019, Volume 7, Issue 1, p. 9
We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−)... 
Ab initio | Halogen oxoacids | Halogen bond | Hydrogen bond | halogen bond | ab initio | halogen oxoacids | hydrogen bond
Journal Article
Journal Article
ISSN 1463-9076, 10/2016, Volume 18, Issue 4, pp. 27939 - 2795
Stable minima showing halogen bonds between charged molecules with the same sign have been explored by means of theoretical calculations. The dissociation... 
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2018, Volume 122, Issue 29, pp. 7219 - 7232
In this study, a combined molecular docking (rigid and flexible) and all-atom molecular dynamics simulations technique have been employed to investigate... 
MOLECULAR-INTERACTIONS | HUMAN SERUM-ALBUMIN | LAMBDA-DYNAMICS | HYDROLYSIS | REACTIVITY | CHEMISTRY, PHYSICAL | FORCE-FIELD | IDENTIFICATION | SIMULATION | MASS-SPECTROMETRY | AQUEOUS-SOLUTION
Journal Article
ChemPhysChem, ISSN 1439-4235, 10/2011, Volume 12, Issue 15, pp. 2742 - 2750
This article analyzes the interplay between lone pair–π (lp–π) or anion–π interactions and halogen‐bonding interactions. Interesting cooperativity effects are... 
ab initio calculations | noncovalent interactions | through‐bond interactions | supramolecular chemistry | cooperative effects | through-bond interactions
Journal Article