Search

Your search keyword '"van Lenthe, J.H."' showing total 151 results
Start Over Author "van Lenthe, J.H." Publication Type Electronic Resources
151 results on '"van Lenthe, J.H."'

2. Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement

Author

Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., Bonnet, S., Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., and Bonnet, S.

Published
2013

3. Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement

Author

Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., Bonnet, S., Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., and Bonnet, S.

Published
2013

4. Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement

Author

Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., Bonnet, S., Crystal and Structural Chemistry, Theoretical Chemistry, Sub Theoretical Chemistry, Sub Crystal and Structural Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Molenbroek, E., Straathof, N., Dück, S., Rashid, Z., van Lenthe, J.H., Lutz, M., Gandubert, A., Klein Gebbink, R.J.M., De Cola, L., and Bonnet, S.

Published
2013

6. A comparison of approaches to estimate the resonance energy

Author

Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., van Lenthe, J.H., Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., and van Lenthe, J.H.

Abstract

We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling–Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.

Published
2010

8. Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: the importance of a minute out-of-plane distortion

Author

Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry, Todorov, P.D., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry, Todorov, P.D., Jenneskens, L.W., and van Lenthe, J.H.

Published
2010

9. A comparison of approaches to estimate the resonance energy

Author

Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12, Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12, Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., and van Lenthe, J.H.

Published
2010

14. A comparison of approaches to estimate the resonance energy

Author

Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12, Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12, Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., and van Lenthe, J.H.

Published
2010

15. Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: the importance of a minute out-of-plane distortion

Author

Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry, Todorov, P.D., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry, Todorov, P.D., Jenneskens, L.W., and van Lenthe, J.H.

Published
2010

18. Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: the importance of a minute out-of-plane distortion

Author

Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry, Todorov, P.D., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Chem Biol & Organic Chem begr 1-6-12, Sub Theoretical Chemistry, Todorov, P.D., Jenneskens, L.W., and van Lenthe, J.H.

Published
2010

19. A comparison of approaches to estimate the resonance energy

Author

Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12, Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., van Lenthe, J.H., Organic Chemistry and Catalysis, Theoretical Chemistry, Sub Theoretical Chemistry, Dep Scheikunde, Sub Chem Biol & Organic Chem begr 1-6-12, Zielinski, M.L., Havenith, R.W.A., Jenneskens, L.W., and van Lenthe, J.H.

Published
2010

21. Delocalization in valence bond-hyperconjugation

Author

Theoretical Chemistry, Dep Scheikunde, Sub Theoretical Chemistry, Havenith, R.W.A., van Lenthe, J.H., Theoretical Chemistry, Dep Scheikunde, Sub Theoretical Chemistry, Havenith, R.W.A., and van Lenthe, J.H.

Published
2009

22. Delocalization in valence bond-hyperconjugation

Author

Theoretical Chemistry, Dep Scheikunde, Sub Theoretical Chemistry, Havenith, R.W.A., van Lenthe, J.H., Theoretical Chemistry, Dep Scheikunde, Sub Theoretical Chemistry, Havenith, R.W.A., and van Lenthe, J.H.

Published
2009

23. Delocalization in valence bond-hyperconjugation

Author

Theoretical Chemistry, Dep Scheikunde, Sub Theoretical Chemistry, Havenith, R.W.A., van Lenthe, J.H., Theoretical Chemistry, Dep Scheikunde, Sub Theoretical Chemistry, Havenith, R.W.A., and van Lenthe, J.H.

Published
2009

24. Spin coupling and resonance

Author

Zielinski, M.L., van Lenthe, J.H., Zielinski, M.L., and van Lenthe, J.H.

Abstract

The resonating block localize wave function (RBLW) method is introduced, a resonating modification of the block localized wave functions introduced by Mo et al. [Mo, Y.; Peyerimhoff, S. D. J. Chem. Phys. 1998, 109, 1687].This approach allows the evaluation of resonance energies following Pauling’s recipe. The method is tested on two model molecules, hexagonal H6 and benzene. Calculations have been done with (local) and without local restrictions (delocal). Resonance energies for both molecules have been obtained for each type of calculation, in agreement with Pauling’s concept. From a comparison of the resonance energies obtained from RBLW and standard valence bond calculations, the resonating block localize wave functions prove to yield resonance energies close to standard valence bond delocal calculations.

Published
2008

25. Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

Author

Todorov, P.D., Koper, C., van Lenthe, J.H., Jenneskens, L.W., Todorov, P.D., Koper, C., van Lenthe, J.H., and Jenneskens, L.W.

Abstract

The B3LYP/DZP++ adiabatic electron affinity (AEA) of nine (non)-alternant polycyclic aromatic hydrocarbons are reported and discussed. Calculations became feasible for molecules this size by projecting out the near-linearly dependent part of the one-electron basis. Non-alternant PAH consisting of an alternant PAH core modified by peri-annulation with unsaturated five-membered rings (CP-PAHs) possess markedly enhanced AEAs.

Published
2008

26. Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Todorov, P.D., Koper, C., van Lenthe, J.H., Jenneskens, L.W., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Todorov, P.D., Koper, C., van Lenthe, J.H., and Jenneskens, L.W.

Published
2008

27. Spin coupling and resonance

Author

Quantumchemie, Dep Scheikunde, Zielinski, M.L., van Lenthe, J.H., Quantumchemie, Dep Scheikunde, Zielinski, M.L., and van Lenthe, J.H.

Published
2008

28. Spin coupling and resonance

Author

Quantumchemie, Dep Scheikunde, Zielinski, M.L., van Lenthe, J.H., Quantumchemie, Dep Scheikunde, Zielinski, M.L., and van Lenthe, J.H.

Published
2008

29. Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Todorov, P.D., Koper, C., van Lenthe, J.H., Jenneskens, L.W., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Todorov, P.D., Koper, C., van Lenthe, J.H., and Jenneskens, L.W.

Published
2008

30. Spin coupling and resonance

Author

Quantumchemie, Dep Scheikunde, Zielinski, M.L., van Lenthe, J.H., Quantumchemie, Dep Scheikunde, Zielinski, M.L., and van Lenthe, J.H.

Published
2008

31. Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Todorov, P.D., Koper, C., van Lenthe, J.H., Jenneskens, L.W., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Todorov, P.D., Koper, C., van Lenthe, J.H., and Jenneskens, L.W.

Published
2008

32. Determining the Structure of Silica-Supported Monomeric Vanadium Oxide Catalysts Based on Synthesis Method and Spectral Data from Theoretical Calculations

Author

van Lingen, J.N.J., Gijzeman, O.L.J., Havenith, R.W.A., van Lenthe, J.H., van Lingen, J.N.J., Gijzeman, O.L.J., Havenith, R.W.A., and van Lenthe, J.H.

Abstract

Infrared and Raman spectra have been calculated for several molecular cluster models for the silica-supported monomeric vanadium oxide catalysts that are proposed in the literature: the pyramid model, the umbrella model, and a model containing two bonds to the support, a V=O group and an OH group. A related model with one bond to the support, a V=O and two OH groups, will also be discussed. From the comparison with literature, it is concluded that two models, the umbrella model and the model with two bonds to the support, are realistic descriptions of actual systems. The presence of a particular compound depends on the method of preparation. The internal V-O distances by themselves are not enough to distinguish between the presented models.

Published
2007

34. Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening

Author

de Jonge, M.R., Vinkers, H.M., van Lenthe, J.H., Daeyaert, F.F.D., Bush, I.J., van Dam, H.J.J., Sherwood, P., Guest, M.F., de Jonge, M.R., Vinkers, H.M., van Lenthe, J.H., Daeyaert, F.F.D., Bush, I.J., van Dam, H.J.J., Sherwood, P., and Guest, M.F.

Abstract

We present a new method for the generation of potential grids for protein-ligand docking. The potential of the docking target structure is obtained directly from the electron density derived through an ab initio computation. A large subregion was selected to allow the full ab initio treatment of a the Isocitrate Lyase enzyme. The electrostatic potential is tested by docking a small charged molecule (succinate) into the binding site. The ab initio grid yields a superior result by producing the best binding orientation and position, and by recognizing it as the best. In contrast the same docking procedure, but using a classical point-charge based potential, produces a number of additional incorrect binding poses, and does not recognize the correct pose as the best solution.

Published
2007

35. On the structure of cross-conjugated 2,3-diphenylbutadiene

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, R¿ntgenparticipatieprogramma, Dep Scheikunde, van Walree, C.A., van der Wiel, B.C., Jenneskens, L.W., Lutz, M., Spek, A.L., Havenith, R.W.A., van Lenthe, J.H., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, R¿ntgenparticipatieprogramma, Dep Scheikunde, van Walree, C.A., van der Wiel, B.C., Jenneskens, L.W., Lutz, M., Spek, A.L., Havenith, R.W.A., and van Lenthe, J.H.

Published
2007

36. Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Walree, C.A., Marsman, A.W., van Lenthe, J.H., Jenneskens, L.W., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Walree, C.A., Marsman, A.W., van Lenthe, J.H., and Jenneskens, L.W.

Published
2007

39. On the interpretation of valence bond wavefunctions

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Lenthe, J.H., Jenneskens, L.W., Engelberts, J.J., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Lenthe, J.H., Jenneskens, L.W., and Engelberts, J.J.

Published
2007

40. Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Walree, C.A., Marsman, A.W., van Lenthe, J.H., Jenneskens, L.W., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Walree, C.A., Marsman, A.W., van Lenthe, J.H., and Jenneskens, L.W.

Published
2007

42. On the structure of cross-conjugated 2,3-diphenylbutadiene

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, R¿ntgenparticipatieprogramma, Dep Scheikunde, van Walree, C.A., van der Wiel, B.C., Jenneskens, L.W., Lutz, M., Spek, A.L., Havenith, R.W.A., van Lenthe, J.H., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, R¿ntgenparticipatieprogramma, Dep Scheikunde, van Walree, C.A., van der Wiel, B.C., Jenneskens, L.W., Lutz, M., Spek, A.L., Havenith, R.W.A., and van Lenthe, J.H.

Published
2007

44. On the interpretation of valence bond wavefunctions

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Lenthe, J.H., Jenneskens, L.W., Engelberts, J.J., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Lenthe, J.H., Jenneskens, L.W., and Engelberts, J.J.

Published
2007

45. On the structure of cross-conjugated 2,3-diphenylbutadiene

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, R¿ntgenparticipatieprogramma, Dep Scheikunde, van Walree, C.A., van der Wiel, B.C., Jenneskens, L.W., Lutz, M., Spek, A.L., Havenith, R.W.A., van Lenthe, J.H., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, R¿ntgenparticipatieprogramma, Dep Scheikunde, van Walree, C.A., van der Wiel, B.C., Jenneskens, L.W., Lutz, M., Spek, A.L., Havenith, R.W.A., and van Lenthe, J.H.

Published
2007

48. Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Walree, C.A., Marsman, A.W., van Lenthe, J.H., Jenneskens, L.W., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Walree, C.A., Marsman, A.W., van Lenthe, J.H., and Jenneskens, L.W.

Published
2007

49. On the interpretation of valence bond wavefunctions

Author

Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Lenthe, J.H., Jenneskens, L.W., Engelberts, J.J., Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde, Havenith, R.W.A., van Lenthe, J.H., Jenneskens, L.W., and Engelberts, J.J.

Published
2007

50. Orbital interactions expressed in resonance structures: An approach to compute stabilisation of cyclobutanediyl diradicals

Author

Havenith, R.W.A., van Lenthe, J.H., van Walree, C.A., Jenneskens, L.W., Havenith, R.W.A., van Lenthe, J.H., van Walree, C.A., and Jenneskens, L.W.

Abstract

Ab initio valence bond (VB) calculations give direct evidence for the stabilistaion and closed-shell character formation of formal diradicals by neighbouring group interactions. By allowing the singly occupied p-orbitals to delocalise during the orbital optimisation, neighbouring group effects are implicitly included in the wavefunction. By constraining the orbitals in the wavefunction to remain strictly atomic, through-bond effects are excluded from the wavefunction. These effects can then be included in the wavefunction by expanding the wavefunction using more valence bond structures. The choice of these structures used to built the wavefunction determines which interactions will be accounted for. For the compounds considered here, 2,4-dioxo-1,3-cyclobutanediyl (1), 2,4-bis(methylene)-1,3-cyclobutanediyl (2), 1,3-cyclobutanediyl (3), and 1,1,3,3-tetrahydro-1,3,2,4-diphosphadiboretane-1,3-diyl (4), the calculations show that the most important VB structures for mediating interactions between the opposing radical centres are those that withdraw electrons from the ring, thereby creating an aromatic, 2pi-electron four-membered ring. For the 1,3-cyclobutanediyl analogues (3 and 4), the PH2 group functions similar to the C=O group, and is a better electron-accepting substituent than the CH2 group. The energy differences between the strictly atomic and delocal orbital optimisation models show that the molecules with less diradical character are stabilised more by through-bond orbital interactions.

Published
2006

Catalog

Books, media, physical & digital resources
See catalog results