Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits | Journal of Chemical Physics | 2005 | 658 |
Aromaticity of phosphorus heterocycles | Chemical Reviews | 2001 | 333 |
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ | Journal of Chemical Physics | 2007 | 248 |
From model compounds to extended pi-conjugated systems: synthesis and properties of dithieno[3,2-b:2',3'-d]phospholes | Chemistry - A European Journal | 2005 | 154 |
Dibenzophosphapentaphenes: exploiting P chemistry for gap fine-tuning and coordination-driven assembly of planar polycyclic aromatic hydrocarbons | Journal of the American Chemical Society | 2012 | 126 |
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions | Journal of Chemical Physics | 2006 | 108 |
Connecting pi-chromophores by sigma-P-P bonds: new type of assemblies exhibiting sigma-pi-conjugation | Journal of the American Chemical Society | 2004 | 88 |
Proper basis set for quantum mechanical studies of potential energy surfaces of carbohydrates | Computational and Theoretical Chemistry | 2002 | 87 |
1-(2,4,6-Tri-tert-butylphenyl)-3-methylphosphole: A Phosphole with a Significantly Flattened Phosphorus Pyramid Having Pronounced Characteristics of Aromaticity | Journal of the American Chemical Society | 1997 | 84 |
Relative stability of 1C4 and 4C1 chair forms of β-d-glucose: a density functional study | Chemical Physics Letters | 1996 | 78 |
Synthesis and structure of a 1,3-diphosphacyclobutadienediide: an aniomesolytic fragmentation of a 1,3-diphosphetane-2,4-diyl in solution | Angewandte Chemie - International Edition | 2004 | 72 |
Aromatic Compounds with Planar Tricoordinate Phosphorus | Tetrahedron | 2000 | 65 |
Energies of organic molecules and atoms in density functional theory | International Journal of Quantum Chemistry | 2005 | 62 |
An aromatic-antiaromatic switch in P-heteroles. A small change in delocalisation makes a big reactivity difference | Organic and Biomolecular Chemistry | 2006 | 60 |
Inclusion of exact exchange for self-interaction corrected H3 density functional potential energy surface | Theoretical Chemistry Accounts | 1998 | 59 |
Transition Metal Complexes of N-Heterocyclic Germylenes | European Journal of Inorganic Chemistry | 2009 | 55 |
Nature of Bonding in Cyclic Conjugated Ylides | The Journal of Physical Chemistry | 1996 | 48 |
The First Delocalized Phosphole Containing a Planar Tricoordinate Phosphorus Atom: 1-[Bis(trimethylsilyl)methyl]-3,5-bis(trimethylsilyl)-1,2,4-triphosphole | Angewandte Chemie - International Edition | 1998 | 46 |
Toward a Planar σ3-Phosphorus | The Journal of Physical Chemistry | 1996 | 46 |
Synthesis, electronic properties and WOLED devices of planar phosphorus-containing polycyclic aromatic hydrocarbons | Chemistry - A European Journal | 2015 | 45 |
Effect of the π-π stacking interaction on the acidity of phenol | Chemical Physics Letters | 2005 | 45 |
Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems | Journal of Computational Chemistry | 1993 | 45 |
The mechanism of 1,2-addition of disilene and silene. 1. Water and alcohol addition | Journal of the American Chemical Society | 2001 | 44 |
Stability of phosphinidenes--are they synthetically accessible? | Dalton Transactions | 2006 | 43 |
Estimation, computation, and experimental correction of molecular zero-point vibrational energies | Journal of Physical Chemistry A | 2005 | 42 |