Department of Inorganic Chemistry

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#	Title	Journal	Year	Citations
1	Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits	Journal of Chemical Physics	2005	769
2	Aromaticity of Phosphorus Heterocycles	Chemical Reviews	2001	368
3	From Model Compounds to Extended π-Conjugated Systems: Synthesis and Properties of Dithieno[3,2-b:2′,3′-d]phospholes	Chemistry - A European Journal	2005	158
4	Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons	Journal of the American Chemical Society	2012	139
5	About the aromaticity of five-membered heterocycles	Computational and Theoretical Chemistry	1995	91
6	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	88
7	Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics	Journal of Physical Chemistry A	2005	82
8	Relative stability of 1C4 and 4C1 chair forms of β-d-glucose: a density functional study	Chemical Physics Letters	1996	81
9	Aromatic Compounds with Planar Tricoordinate Phosphorus	Tetrahedron	2000	70
10	An aromatic–antiaromatic switch in P-heteroles. A small change in delocalisation makes a big reactivity difference	Organic and Biomolecular Chemistry	2006	67
11	Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2	Computational and Theoretical Chemistry	1997	66
12	Characterization of metal nitrates and clay supported metal nitrates by thermal analysis	Thermochimica Acta	1996	64
13	Energies of organic molecules and atoms in density functional theory	International Journal of Quantum Chemistry	2005	64
14	Transition Metal Complexes of N-Heterocyclic Germylenes	European Journal of Inorganic Chemistry	2009	62
15	Inclusion of exact exchange for self-interaction corrected H 3 density functional potential energy surface	Theoretical Chemistry Accounts	1998	61
16	Nature of Bonding in Cyclic Conjugated Ylides	The Journal of Physical Chemistry	1996	59
17	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	57
18	Binding Energy Curves from Nonempirical Density Functionals. I. Covalent Bonds in Closed-Shell and Radical Molecules	Journal of Physical Chemistry A	2005	57
19	Synthesis of an Isolable Diphosphaisobenzene and a Stable Cyclic Allene with Six Ring Atoms	Angewandte Chemie - International Edition	2000	54
20	Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems	Journal of Computational Chemistry	1993	52
21	Toward a Planar σ3-Phosphorus	The Journal of Physical Chemistry	1996	52
22	Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies	Journal of Physical Chemistry A	2005	47
23	Density functional conformational analysis of 1,2-ethanediol	Chemical Physics Letters	1995	46
24	The Mechanism of 1,2-Addition of Disilene and Silene. 1. Water and Alcohol Addition	Journal of the American Chemical Society	2001	46
25	Stability of phosphinidenes—Are they synthetically accessible?	Dalton Transactions	2006	46
26	Stabilization of Unsymmetrically Annelated Imidazol-2-ylidenes with Respect to Their Higher Group 14 Homologues by n-/π-HOMO Inversion	Angewandte Chemie - International Edition	2007	44
27	Diastereoselective synthesis of 1,2,3,6-tetrahydrophosphinine 1-oxides with an exocyclic P-function by a Michael type addition	Tetrahedron Letters	2002	43
28	Phosphorus stabilized carbenes: theoretical predictions	Journal of Organometallic Chemistry	2002	42
29	Triplet–singlet energy gaps in iodo-carbenes (I–C–X): Remarkable discrepancy between theory and experiment	Physical Chemistry Chemical Physics	2000	41
30	From Silaallene to Cyclotrisilanylidene	Organometallics	2006	40
31	Cyclic Bis(phosphanyl)carbenium Ion by Protonation of a 1,3-Diphosphacyclobutane-2,4-diyl	Angewandte Chemie - International Edition	2005	39
32	Ab initio and density functional study of the conformational space of1C4 ?-L-fucose	Journal of Computational Chemistry	1997	38
33	Study of the planarization of the tricordinate phosphorus in phospholes; photoelectron spectra and structure of partially planarized phospholes	Journal of Organometallic Chemistry	1998	37
34	Quantum chemical studies on excited state intermolecular proton transfer of oxazine dyes	Journal of Molecular Structure	2000	36
35	Proper Gaussian Basis Sets for Density Functional Studies of Water Dimers and Trimers	Journal of Physical Chemistry B	2005	36
36	Synthesis and Photoelectron Spectroscopic Studies of N(CH2CH2NMe)3PE (E = O, S, NH, CH2)	Journal of the American Chemical Society	2006	34
37	Assignment of photoelectron spectra of the acenes with the help of modified CNDO/S calculations	Chemical Physics Letters	1982	33
38	Pentaphosphole: An Aromatic Ring with a Planar σ3-Phosphorus	Inorganic Chemistry	1996	33
39	Allylation of Phosphorus, Arsenic, and Antimony Trihalides by Allylic Stannanes. Synthesis, Spectroscopic Characterization, and Quantum Chemical Investigations of Allylic Phosphines, Arsines, and Stibines	Journal of Organic Chemistry	1998	33
40	4-Chloro-5-methyl-3-diphenylphosphino-1-phenyl-1,2,3,6-tetrahydrophosphinine as a bidentate P-ligand in a cis chelate Pt(II) complex	Journal of Organometallic Chemistry	2004	33
41	The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy	Journal of Chemical Physics	2007	33
42	Density functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane	Chemical Physics Letters	1994	32
43	Study on the aromaticity and reactivity of chlorophosphinines	Heteroatom Chemistry	1994	29
44	Unstable Chloronitrile Oxide, ClCNO, and Its Stable Ring Dimer: Generation, Spectroscopy, and Structure	Journal of Physical Chemistry A	1998	29
45	Remarkable carbene-induced transformation of 2,4,6-tri-tert-butyl-1,3,5-triphosphabenzene, P3C3But3, to the 1,2,4-triphosphole, P3C2But2CBut(carbene). Crystal and molecular structure of the planar triphosphole complex [Mo(CO)3(η5-P3C2But2CBut(carbene))] [carbene = C(N(Me)C(Me)=C(Me)N(Me))]	Chemical Communications	2000	29
46	Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes	Chemical Physics Letters	2005	29
47	Continuous manufacturing of orally dissolving webs containing a poorly soluble drug via electrospinning	European Journal of Pharmaceutical Sciences	2019	29
48	Ab initio molecular orbital study of 1-fluorosilatrane	Journal of Computational Chemistry	1994	28
49	Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol	Chemical Physics Letters	1995	28
50	Toward Stable Silylenes	The Journal of Physical Chemistry	1996	28

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