review article | Q7318358 |
scholarly article | Q13442814 |
P50 | author | Richard Dronskowski | Q2149358 |
Ulli Englert | Q41365391 | ||
Ruimin Wang | Q57835674 | ||
Janine George | Q62067650 | ||
P2093 | author name string | Marius Kremer | |
Shannon Kimberly Potts | |||
P2860 | cites work | A short history of SHELX | Q25938995 |
Generalized Gradient Approximation Made Simple | Q25938998 | ||
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set | Q26778418 | ||
Projector augmented-wave method | Q26778419 | ||
The Halogen Bond | Q28077775 | ||
Halogen bonding: a paradigm in supramolecular chemistry | Q28207867 | ||
Structural aspects of interatomic charge-transfer bonding | Q28245932 | ||
Covalent radii revisited | Q28315270 | ||
The Cambridge Structural Database | Q28601116 | ||
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT | Q28821860 | ||
Structure validation in chemical crystallography | Q30485654 | ||
MoleCoolQt - a molecule viewer for charge-density research. | Q34220785 | ||
Mild electrophilic trifluoromethylation of carbon- and sulfur-centered nucleophiles by a hypervalent iodine(III)-CF3 reagent. | Q34588669 | ||
Crystal structure refinement with SHELXL. | Q35539543 | ||
Computational Tools To Model Halogen Bonds in Medicinal Chemistry. | Q38606728 | ||
Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene | Q38613903 | ||
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory | Q39749720 | ||
Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry | Q42782340 | ||
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Q43084146 | ||
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids | Q43680229 | ||
The experimental electron density distribution in the complex of (E)-1,2-bis(4-pyridyl)ethylene with 1,4-diiodotetrafluorobenzene at 90 K. | Q44377427 | ||
Weak interactions in chain polymers [M(mu-X)2L2]infinity (M = Zn, Cd; X = Cl, Br; L = substituted pyridine)--an electron density study | Q45002042 | ||
Experimental electron density study of the supramolecular aggregation between 4,4'-dipyridyl-N,N'-dioxide and 1,4-diiodotetrafluorobenzene at 90 K. | Q45059203 | ||
How to Twist, Split and Warp a σ-Hole with Hypervalent Halogens | Q46470682 | ||
Isostructural materials achieved by using structurally equivalent donors and acceptors in halogen-bonded cocrystals. | Q46936081 | ||
N-H...X (X = Cl and Br) hydrogen bonds in three isomorphous 3,5-dichloropyridinium salts | Q47600755 | ||
Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization | Q48049308 | ||
Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions | Q48198577 | ||
The σ-hole revisited | Q49333857 | ||
The nature of halogen...halogen interactions: a model derived from experimental charge-density analysis | Q50453281 | ||
Effect of the damping function in dispersion corrected density functional theory. | Q51596718 | ||
An empirical correction for absorption anisotropy. | Q52360593 | ||
Halogen bonds on demand: I···S contacts in cocrystals of trans-bis(thiocyanato-κN)tetrakis(4-vinylpyridine-κN)nickel(II) and 2,3,5,6-tetrafluoro-1,4-diiodobenzene. | Q53454632 | ||
Cooperativity of halogen, chalcogen, and pnictogen bonds in infinite molecular chains by electronic structure theory. | Q53579497 | ||
Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density | Q57633970 | ||
Simultaneous variation of multipole parameters and Gram–Charlier coefficients in a charge-density study of tetrafluoroterephthalonitrile based on X-ray and neutron data | Q58818073 | ||
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | Q60661470 | ||
Ab initiomolecular dynamics for liquid metals | Q60661477 | ||
Covalency of hydrogen bonds in solids revisited | Q63373873 | ||
The halogen bond made visible: experimental charge density of a very short intermolecular Cl⋯Cl donor–acceptor contact | Q63373910 | ||
The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies ofN,N-dimethylbiguanidinium bis(hydrogensquarate) | Q63373931 | ||
Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H...X (X=H, C, N, O, F, S, Cl, pi) interactions | Q82528643 | ||
Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets | Q84054158 | ||
The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ(3)-iodanes): facing the limit of the stationary quantum chemical approach | Q85309060 | ||
Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics | Q86918188 | ||
P433 | issue | Pt 9 | |
P304 | page(s) | 1190-1201 | |
P577 | publication date | 2019-08-22 | |
P1433 | published in | Acta crystallographica. Section C, Structural chemistry | Q27725273 |
P1476 | title | The many flavours of halogen bonds - message from experimental electron density and Raman spectroscopy | |
P478 | volume | 75 |
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