Research graph
References from Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study. Local targets link to admitted publications; unresolved targets remain external evidence.
A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design
10.1021/jm501853m · 2015 · External reference
Computational Tools To Model Halogen Bonds in Medicinal Chemistry
10.1021/acs.jmedchem.5b00997 · 2016 · External reference
Anion receptors composed of hydrogen- and halogen-bond donor groups: modulating selectivity with combinations of distinct noncovalent interactions
10.1021/ja202096f · 2011 · External reference
Noncovalent Molecular Electronics
10.1021/acs.jpclett.8b00980 · 2018 · External reference
Materials Design via Optimized Intramolecular Noncovalent Interactions for High-Performance Organic Semiconductors
10.1021/acs.chemmater.6b00850 · 2016 · External reference
C-H...pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability
10.1007/s00894-014-2136-5 · 2014 · External reference
Pi-pi interaction and hydrogen bonding in crystal structure of vanadium(V) complex containing mono hydrazone ligand: Synthesis and protein binding studies
10.1016/j.inoche.2017.09.016 · 2017 · External reference
C-halogen...pi interactions in nucleic acids: a database study
10.1007/s12039-020-01794-1 · 2020 · External reference
An Anion-π Interaction Strongly Stabilizes the β-Sheet Protein WW
10.1021/acschembio.7b00768 · 2017 · External reference
Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems
10.1039/c9ra08007d · 2019 · External reference
Tetrel-bonding interaction: rediscovered supramolecular force?
10.1002/anie.201306501 · 2013 · External reference
Definition of the chalcogen bond (IUPAC Recommendations 2019)
10.1515/pac-2018-0713 · 2019 · External reference
Computer Modeling of Halogen Bonds and Other sigma-Hole Interactions
10.1021/acs.chemrev.5b00560 · 2016 · External reference
The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds
10.1021/ar3001316 · 2013 · External reference
The Halogen Bond
10.1021/acs.chemrev.5b00484 · 2016 · External reference
The halogen bond: an interim perspective
10.1039/c002129f · 2010 · External reference
Looking Back, Looking Forward at Halogen Bonding in Drug Discovery
10.3390/molecules22091397 · 2017 · External reference
Role and nature of halogen bonding in inhibitor...receptor complexes for drug discovery: casein kinase-2 (CK2) inhibition as a case study
10.1007/s00214-018-2207-2 · 2018 · External reference
Influence of the substituents on the CH...pi interaction: benzene-methane complex
10.1021/jp404972f · 2013 · External reference
Pancake Bonding: An Unusual Pi-Stacking Interaction
10.1002/chem.201802385 · 2019 · External reference
Rethinking the term “pi-stacking”
10.1039/c2sc20045g · 2012 · External reference
The pi-Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer
10.1002/cphc.201701136 · 2018 · External reference
Prominent enhancing effects of substituents on the strength of π···σ-hole tetrel bond
10.1002/qua.25448 · 2017 · External reference
Lone pair−π vs π–π interactions in 5-fluoro-1-hexyluracil and 1-hexyluracil: a combined crystallographic and computational study
10.1039/b913111f · 2010 · External reference
Lone pair-aromatic interactions: to stabilize or not to stabilize
10.1021/ar068174u · 2007 · External reference
Expanding Lone Pair...pi Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d9
10.1021/acs.jpca.5b02283 · 2015 · External reference
Close contacts between carbonyl oxygen atoms and aromatic centers in protein structures: π...π or lone-pair...π interactions?
10.1021/jp072742l · 2007 · External reference
Molecular electrostatics for probing lone pair-pi interactions
10.1039/c3cp53379d · 2013 · External reference
Teaching Vsepr Theory - the Dilemma of 5-Coordination
10.1021/ed061p771 · 1984 · External reference
The atom and the molecule
10.1021/ja02261a002 · 1916 · External reference
Lewis structures and the octet rule. An automatic procedure for writing canonical forms
10.1021/ed049p819 · 1972 · External reference
The valence-shell electron-pair repulsion (VSEPR) theory of directed valency
10.1021/ed040p295 · 1963 · External reference
ELF: The electron localization function
10.1002/anie.199718081 · 1997 · External reference
Computational tools for the electron localization function topological analysis
10.1016/s0097-8485(99)00039-x · 1999 · External reference
Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO3
10.1021/cm010090m · 2001 · External reference
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
10.1021/cr030085x · 2005 · External reference
Electron localization function in full-potential representation for crystalline materials
10.1021/jp054727r · 2006 · External reference
Influence of core-valence separation of electron localization function
10.1002/(sici)1096-987x(199709)18:12<1431::aid-jcc1>3.0.co;2-k · 1997 · External reference
Topological analysis of the electron localization function (ELF) applied to the electrophilic aromatic substitution
10.1021/jp992783k · 2000 · External reference
Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms
10.1002/chem.201800511 · 2018 · External reference
Halogen bond with the multivalent halogen acting as the Lewis acid center
10.1016/j.cplett.2014.05.029 · 2014 · External reference
The structures and properties of halogen bonds involving polyvalent halogen in complexes of FXOn (X = Cl, Br; n = 0–3)–CH3CN
10.1039/c3nj01015e · 2014 · External reference
A new type of halogen bond involving multivalent astatine: an ab initio study
10.1039/c9cp02406a · 2019 · External reference
Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena
10.1289/ehp.8561191 · 1985 · External reference
The electrostatic potential: an overview
10.1002/wcms.19 · 2011 · External reference
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials - the Need for High Sampling Density in Formamide Conformational-Analysis
10.1002/jcc.540110311 · 1990 · External reference
Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach
10.1007/s00894-018-3752-2 · 2018 · External reference
Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study
10.1007/s00214-018-2388-8 · 2019 · External reference
A new insight for chalcogen bonding based on Point-of-Charge approach
10.1080/10426507.2018.1528255 · 2019 · External reference
Comparative investigation of ±σ–hole interactions of carbon-containing molecules with Lewis bases, acids and di-halogens
10.1007/s11696-020-01187-1 · 2020 · External reference
Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)]
10.1021/cg200506q · 2011 · External reference
Lone pair−π interactions: a new supramolecular bond?
10.1039/b812026a · 2008 · External reference
Lone pair... pi interactions between water oxygens and aromatic residues: quantum chemical studies based on high-resolution protein structures and model compounds
10.1002/pro.67 · 2009 · External reference
Perturbation-Theory Approach to Intermolecular Potential-Energy Surfaces of Van-Der-Waals Complexes
10.1021/cr00031a008 · 1994 · External reference
Symmetry-adapted perturbation theory of intermolecular forces
10.1002/wcms.86 · 2012 · External reference
On bond-critical points in QTAIM and weak interactions
10.1007/s00894-018-3684-x · 2018 · External reference
How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?
10.1021/acs.cgd.5b01332 · 2015 · External reference
A look at bonds and bonding
10.1007/s11224-019-01364-3 · 2019 · External reference
Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist
10.1002/chem.200500850 · 2006 · External reference
Three-membered ring or open chain molecule - (F3C)F2SiONMe2 a model for the alpha-effect in silicon chemistry
10.1021/ja052865o · 2005 · External reference
When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene
10.1002/anie.200805751 · 2009 · External reference
Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths
10.1002/chem.201402177 · 2014 · External reference
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
10.1039/c8cp06786d · 2018 · External reference
The implications of symmetry of the external potential on bond paths
10.1002/chem.200800934 · 2008 · External reference
Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?
10.3390/molecules24030379 · 2019 · External reference
Charge density distribution in the crystals of N-n-butyltetrachlorophthalimide. Atoms-in-molecules analysis of different types of halogen interactions
10.1039/c9ce01120j · 2019 · External reference
New diorganotin(IV) complexes of Schiff base derived from 4-amino-3-hydrazino-5-mercapto-4H-1,2,4-triazole: Synthesis, structural characterization, density functional theory studies, atoms-in-molecules analysis and antifungal activity
10.1002/aoc.4894 · 2019 · External reference
Influences of the substituents on the Cr=C bond in [(OC)5Cr=C(OEt)-para-C6H4X] complexes: quantum Theory of Atoms in Molecules, Energy Decomposition Analysis, and Interacting Quantum Atoms
10.1007/s00706-018-2299-3 · 2018 · External reference
Theoretical study on sigma- and pi-hole carboncarbon bonding interactions: implications in CFC chemistry
10.1039/c6cp06449c · 2016 · External reference
Revealing non-covalent interactions in solids: NCI plots revisited
10.1039/c2cp41395g · 2012 · External reference
Are Bond Critical Points Really Critical for Hydrogen Bonding?
10.1021/ct400420r · 2013 · External reference
Halogen bond between hypervalent halogens YF3/YF5 (Y=Cl, Br, I) and H2X (X= O, S, Se)
10.1080/00268976.2019.1656834 · 2020 · External reference
Dual function of the boron center of BH(CO)2/BH(N2)2 in halogen- and triel-bonded complexes with hypervalent halogens
10.1016/j.jmgm.2018.06.017 · 2018 · External reference
New Type of Halogen Bond: Multivalent Halogen Interacting with pi- and sigma-Electrons
10.3390/molecules22122150 · 2017 · External reference
Note on an Approximation Treatment for Many-Electron Systems
10.1103/physrev.46.618 · 1934 · External reference
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
10.1063/1.456153 · 1989 · External reference
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
10.1063/1.464303 · 1993 · External reference
Molecular mechanical perspective on halogen bonding
10.1007/s00894-012-1454-8 · 2012 · External reference
Multiwfn: a multifunctional wavefunction analyzer
10.1002/jcc.22885 · 2012 · External reference
Unconventional Type III Halogen...Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole...σ-Hole and Di-σ-Hole Interactions
10.1021/acsomega.0c02887 · 2020 · External reference
sigma-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study
10.1021/acsomega.0c02362 · 2020 · External reference
A Computational Investigation of Unconventional Lone-Pair Hole Interactions of Group V–VIII Elements
10.1002/slct.201900603 · 2019 · External reference
±π-Hole Interactions: A Comparative Investigation Based on Boron-Containing Molecules
10.1002/slct.202003231 · 2020 · External reference
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
10.1080/00268977000101561 · 1970 · External reference
Unresolved reference
External reference
Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations
10.1063/1.4826520 · 2013 · External reference
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
10.1063/1.4867135 · 2014 · External reference
Wavefunction methods for noncovalent interactions
10.1002/wcms.84 · 2012 · External reference
PSI4: an open-source ab initio electronic structure program
10.1002/wcms.93 · 2012 · External reference
Atoms in Molecules
10.1021/ar00109a003 · 1985 · External reference
Revealing noncovalent interactions
10.1021/ja100936w · 2010 · External reference
VMD: visual molecular dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
