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Items: 1 to 50 of 132

1.

[Consult Online: digital resource for tropical doctors].

Baerends EP, Nolet WWE.

Ned Tijdschr Geneeskd. 2018;162(0):D2286. Dutch.

PMID:
29676709
2.
3.

[A Papua New Guinean with three foot ulcers].

Coenders A, Verregghen M, Baerends EP.

Ned Tijdschr Geneeskd. 2018;162(0):D2295. Dutch.

PMID:
29372678
4.

Paediatric procedural sedation and analgesia by emergency physicians in a country with a recent establishment of emergency medicine.

Kuypers MI, Smits GJP, Baerends EP, Oskam E, Reijners EPJ, Mignot-Evers LAA, Thijssen WAMH, Plötz FB, Korsten EHM.

Eur J Emerg Med. 2017 Dec 13. doi: 10.1097/MEJ.0000000000000524. [Epub ahead of print]

PMID:
29240569
5.

From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.

Baerends EJ.

Phys Chem Chem Phys. 2017 Jun 21;19(24):15639-15656. doi: 10.1039/c7cp02123b.

PMID:
28604864
6.
7.

Unusual Urine Color During Catheterization.

Burg MD, Baerends EP, Hendrik Bell C.

Am Fam Physician. 2016 Oct 1;94(7):572-574. No abstract available.

8.

Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)].

Baerends EJ, Gritsenko O.

J Chem Phys. 2016 Jul 21;145(3):037101. doi: 10.1063/1.4958622. No abstract available.

PMID:
27448910
9.

On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.

Gritsenko OV, Mentel ŁM, Baerends EJ.

J Chem Phys. 2016 May 28;144(20):204114. doi: 10.1063/1.4950877.

PMID:
27250286
10.

Time-dependent Dyson orbital theory.

Gritsenko OV, Baerends EJ.

Phys Chem Chem Phys. 2016 Aug 21;18(31):20945-54. doi: 10.1039/c6cp00888g. Epub 2016 Mar 18.

PMID:
26987972
11.

Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

van Meer R, Gritsenko OV, Baerends EJ.

J Chem Theory Comput. 2014 Oct 14;10(10):4432-41. doi: 10.1021/ct500727c. Epub 2014 Sep 30.

PMID:
26588140
12.

Light-induced water splitting by titanium-tetrahydroxide: a computational study.

Kazaryan A, van Santen R, Baerends EJ.

Phys Chem Chem Phys. 2015 Aug 21;17(31):20308-21. doi: 10.1039/c5cp01812a.

PMID:
26190017
13.

Real-space representation of electron correlation in π-conjugated systems.

Wang J, Baerends EJ.

J Chem Phys. 2015 May 28;142(20):204311. doi: 10.1063/1.4921725.

PMID:
26026451
14.

The density matrix functional approach to electron correlation: dynamic and nondynamic correlation along the full dissociation coordinate.

Mentel ŁM, van Meer R, Gritsenko OV, Baerends EJ.

J Chem Phys. 2014 Jun 7;140(21):214105. doi: 10.1063/1.4879776.

PMID:
24907988
15.

The importance of large-amplitude motions for the interpretation of mid-infrared vibrational absorption and circular dichroism spectra: 6,6'-dibromo-[1,1'-binaphthalene]-2,2'-diol in dimethyl sulfoxide.

Heshmat M, Baerends EJ, Polavarapu PL, Nicu VP.

J Phys Chem A. 2014 Jul 3;118(26):4766-77. doi: 10.1021/jp4114738. Epub 2014 Jun 18.

PMID:
24906021
16.

Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

J Chem Phys. 2014 May 14;140(18):18A517. doi: 10.1063/1.4867000.

PMID:
24832325
17.

Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst.

Heshmat M, Kazaryan A, Baerends EJ.

Phys Chem Chem Phys. 2014 Apr 28;16(16):7315-23. doi: 10.1039/c3cp55267e.

PMID:
24622994
18.

Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

van Meer R, Gritsenko OV, Baerends EJ.

J Chem Phys. 2014 Jan 14;140(2):024101. doi: 10.1063/1.4852195.

PMID:
24437859
19.

Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?

Mentel ŁM, Baerends EJ.

J Chem Theory Comput. 2014 Jan 14;10(1):252-67. doi: 10.1021/ct400990u. Epub 2013 Dec 31.

PMID:
26579908
20.

The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies.

Baerends EJ, Gritsenko OV, van Meer R.

Phys Chem Chem Phys. 2013 Oct 21;15(39):16408-25. doi: 10.1039/c3cp52547c. Epub 2013 Sep 4.

PMID:
24002107
21.

A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: the issue of zero natural orbital occupation numbers.

Sheng XW, Mentel ŁM, Gritsenko OV, Baerends EJ.

J Chem Phys. 2013 Apr 28;138(16):164105. doi: 10.1063/1.4801431.

PMID:
23635109
22.
23.

Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals.

van Meer R, Gritsenko OV, Giesbertz KJ, Baerends EJ.

J Chem Phys. 2013 Mar 7;138(9):094114. doi: 10.1063/1.4793740.

PMID:
23485284
24.

Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study.

Kazaryan A, Baerends EJ.

J Comput Chem. 2013 Apr 5;34(10):870-8. doi: 10.1002/jcc.23212. Epub 2012 Dec 30.

PMID:
23281098
25.

On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer.

Mentel ŁM, Sheng XW, Gritsenko OV, Baerends EJ.

J Chem Phys. 2012 Nov 28;137(20):204117. doi: 10.1063/1.4767774.

PMID:
23205991
26.

[Consult Online: digital advice for tropical doctors].

Baerends EP, Reuling EM, Bijen CB.

Ned Tijdschr Geneeskd. 2012;156(48):A5566. Dutch.

PMID:
23191978
27.

[A neonate with peculiarly arranged skin abnormalities].

Koop K, Baerends EP, Sanders CJ.

Ned Tijdschr Geneeskd. 2012;156(48):A5150. Dutch.

PMID:
23191969
28.

Understanding solvent effects in vibrational circular dichroism spectra: [1,1'-binaphthalene]-2,2'-diol in dichloromethane, acetonitrile, and dimethyl sulfoxide solvents.

Nicu VP, Baerends EJ, Polavarapu PL.

J Phys Chem A. 2012 Aug 16;116(32):8366-73. doi: 10.1021/jp303891x. Epub 2012 Aug 7.

PMID:
22823285
29.

Response calculations based on an independent particle system with the exact one-particle density matrix: excitation energies.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

J Chem Phys. 2012 Mar 7;136(9):094104. doi: 10.1063/1.3687344.

PMID:
22401426
30.

On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs.

Heshmat M, Nicu VP, Baerends EJ.

J Phys Chem A. 2012 Apr 5;116(13):3454-64. doi: 10.1021/jp212545z. Epub 2012 Mar 22.

PMID:
22380601
31.

Hydroxylation catalysis by mononuclear and dinuclear iron oxo catalysts: a methane monooxygenase model system versus the Fenton reagent Fe(IV)O(H2O)5(2+).

Gopakumar G, Belanzoni P, Baerends EJ.

Inorg Chem. 2012 Jan 2;51(1):63-75. doi: 10.1021/ic200754w. Epub 2011 Dec 19.

PMID:
22221279
32.

Cu(bipy)2+/TEMPO-catalyzed oxidation of alcohols: radical or nonradical mechanism?

Belanzoni P, Michel C, Baerends EJ.

Inorg Chem. 2011 Dec 5;50(23):11896-904. doi: 10.1021/ic200725k. Epub 2011 Nov 3.

PMID:
22050120
33.

Electron pair density in the lowest 1Σ(u)(+) and 1Σ(g)(+) states of H2.

Wang J, Kim KS, Baerends EJ.

J Chem Phys. 2011 Aug 21;135(7):074111. doi: 10.1063/1.3624571.

PMID:
21861560
34.

On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors.

Nicu VP, Baerends EJ.

Phys Chem Chem Phys. 2011 Sep 28;13(36):16126-9. doi: 10.1039/c1cp21442j. Epub 2011 Aug 12.

PMID:
21842037
35.

An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II)/EDTA solutions: thermodynamics and electronic structure.

Bernasconi L, Belanzoni P, Baerends EJ.

Phys Chem Chem Phys. 2011 Sep 7;13(33):15272-82. doi: 10.1039/c1cp21244c. Epub 2011 Jul 21.

PMID:
21776512
36.

Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range.

Sheng XW, Mentel L, Gritsenko OV, Baerends EJ.

J Comput Chem. 2011 Oct;32(13):2896-901. doi: 10.1002/jcc.21872. Epub 2011 Jul 6.

PMID:
21735451
37.

Diffractive and reactive scattering of H2 from Ru(0001): experimental and theoretical study.

Nieto P, Farías D, Miranda R, Luppi M, Baerends EJ, Somers MF, van der Niet MJ, Olsen RA, Kroes GJ.

Phys Chem Chem Phys. 2011 May 14;13(18):8583-97. doi: 10.1039/c0cp02425b. Epub 2011 Apr 12.

PMID:
21487588
38.

Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra.

Nicu VP, Heshmat M, Baerends EJ.

Phys Chem Chem Phys. 2011 May 21;13(19):8811-25. doi: 10.1039/c0cp02701d. Epub 2011 Apr 4.

PMID:
21465018
39.

Effects of morphine and alcohol on functional brain connectivity during "resting state": a placebo-controlled crossover study in healthy young men.

Khalili-Mahani N, Zoethout RM, Beckmann CF, Baerends E, de Kam ML, Soeter RP, Dahan A, van Buchem MA, van Gerven JM, Rombouts SA.

Hum Brain Mapp. 2012 May;33(5):1003-18. doi: 10.1002/hbm.21265. Epub 2011 Mar 9.

PMID:
21391283
40.

Pseudocontinuous arterial spin labeling reveals dissociable effects of morphine and alcohol on regional cerebral blood flow.

Khalili-Mahani N, van Osch MJ, Baerends E, Soeter RP, de Kam M, Zoethout RW, Dahan A, van Buchem MA, van Gerven JM, Rombouts SA.

J Cereb Blood Flow Metab. 2011 May;31(5):1321-33. doi: 10.1038/jcbfm.2010.234. Epub 2011 Jan 19.

41.

The adiabatic approximation in time-dependent density matrix functional theory: response properties from dynamics of phase-including natural orbitals.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

J Chem Phys. 2010 Nov 7;133(17):174119. doi: 10.1063/1.3499601.

PMID:
21054018
42.

Response calculations with an independent particle system with an exact one-particle density matrix.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

Phys Rev Lett. 2010 Jul 2;105(1):013002. Epub 2010 Jul 2.

PMID:
20867438
43.

Counterintuitive Coulomb hole around the bond midplane.

Wang J, Kim KS, Baerends EJ.

J Chem Phys. 2010 May 28;132(20):204102. doi: 10.1063/1.3429608.

PMID:
20515083
45.

A new analytical potential energy surface for the adsorption system CO/Cu(100).

Marquardt R, Cuvelier F, Olsen RA, Baerends EJ, Tremblay JC, Saalfrank P.

J Chem Phys. 2010 Feb 21;132(7):074108. doi: 10.1063/1.3308481.

PMID:
20170216
46.

A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform.

Nicu VP, Debie E, Herrebout W, Van der Veken B, Bultinck P, Baerends EJ.

Chirality. 2009;21 Suppl 1:E287-97. doi: 10.1002/chir.20817.

PMID:
20049972
47.
48.

O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo species.

Belanzoni P, Bernasconi L, Baerends EJ.

J Phys Chem A. 2009 Oct 29;113(43):11926-37. doi: 10.1021/jp9033672.

PMID:
19848430
49.

Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation.

Osuna S, Swart M, Baerends EJ, Bickelhaupt FM, Solà M.

Chemphyschem. 2009 Dec 7;10(17):2955-65. doi: 10.1002/cphc.200900480.

PMID:
19768720
50.

Robust normal modes in vibrational circular dichroism spectra.

Nicu VP, Baerends EJ.

Phys Chem Chem Phys. 2009 Aug 7;11(29):6107-18. doi: 10.1039/b823558a. Epub 2009 May 27.

PMID:
19606320

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