| Year |
Citation |
Score |
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.406 |
|
| 2020 |
Amati M, Baerends EJ, Ricciardi G, Rosa A. Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis. Inorganic Chemistry. 59: 11528-11541. PMID 32799514 DOI: 10.1021/Acs.Inorgchem.0C01327 |
0.36 |
|
| 2019 |
Amati M, Stoia S, Baerends EJ. The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential. Journal of Chemical Theory and Computation. 16: 443-452. PMID 31794657 DOI: 10.1021/Acs.Jctc.9B00981 |
0.416 |
|
| 2019 |
Baerends EJ. On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem Molecular Physics. 118: e1612955. DOI: 10.1080/00268976.2019.1612955 |
0.332 |
|
| 2018 |
Baerends EJ. Density functional approximations for orbital energies and total energies of molecules and solids. The Journal of Chemical Physics. 149: 054105. PMID 30089375 DOI: 10.1063/1.5026951 |
0.396 |
|
| 2018 |
van Meer R, Gritsenko OV, Baerends EJ. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions. The Journal of Chemical Physics. 148: 104102. PMID 29544266 DOI: 10.1063/1.5018671 |
0.441 |
|
| 2018 |
Gori-Giorgi P, Baerends EJ. Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90225-3 |
0.386 |
|
| 2017 |
Baerends EJ. From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach. Physical Chemistry Chemical Physics : Pccp. PMID 28604864 DOI: 10.1039/C7Cp02123B |
0.397 |
|
| 2017 |
van Meer R, Gritsenko OV, Baerends EJ. Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory. The Journal of Chemical Physics. 146: 044119. PMID 28147540 DOI: 10.1063/1.4974327 |
0.395 |
|
| 2017 |
Baerends EJ, Gritsenko O. Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)]. The Journal of Chemical Physics. 145: 037101. PMID 27448910 DOI: 10.1063/1.4958622 |
0.354 |
|
| 2017 |
Bernasconi L, Kazaryan A, Belanzoni P, Baerends EJ. Catalytic Oxidation of Water with High-Spin Iron(IV)–Oxo Species: Role of the Water Solvent Acs Catalysis. 7: 4018-4025. DOI: 10.1021/Acscatal.7B00568 |
0.378 |
|
| 2016 |
Gritsenko OV, Mentel ŁM, Baerends EJ. On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies. The Journal of Chemical Physics. 144: 204114. PMID 27250286 DOI: 10.1063/1.4950877 |
0.3 |
|
| 2016 |
Gritsenko OV, Baerends EJ. Time-dependent Dyson orbital theory. Physical Chemistry Chemical Physics : Pccp. 18: 20945-54. PMID 26987972 DOI: 10.1039/C6Cp00888G |
0.339 |
|
| 2016 |
Gori-Giorgi P, Gál T, Baerends EJ. Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane Molecular Physics. 1-12. DOI: 10.1080/00268976.2015.1137643 |
0.411 |
|
| 2016 |
Ricciardi G, Baerends EJ, Rosa A. Charge Effects on the Reactivity of Oxoiron(IV) Porphyrin Species: A DFT Analysis of Methane Hydroxylation by Polycationic Compound i and Compound II Mimics Acs Catalysis. 6: 568-579. DOI: 10.1021/Acscatal.5B02357 |
0.345 |
|
| 2015 |
Kazaryan A, van Santen R, Baerends EJ. Light-induced water splitting by titanium-tetrahydroxide: a computational study. Physical Chemistry Chemical Physics : Pccp. 17: 20308-21. PMID 26190017 DOI: 10.1039/C5Cp01812A |
0.348 |
|
| 2015 |
Wang J, Baerends EJ. Real-space representation of electron correlation in π-conjugated systems. The Journal of Chemical Physics. 142: 204311. PMID 26026451 DOI: 10.1063/1.4921725 |
0.39 |
|
| 2015 |
Kazaryan A, Baerends EJ. Ligand field effects and the high spin-high reactivity correlation in the h abstraction by non-heme Iron(IV)-oxo complexes: A dft frontier orbital Perspective Acs Catalysis. 5: 1475-1488. DOI: 10.1021/Cs501721Y |
0.324 |
|
| 2014 |
van Meer R, Gritsenko OV, Baerends EJ. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations. Journal of Chemical Theory and Computation. 10: 4432-41. PMID 26588140 DOI: 10.1021/Ct500727C |
0.424 |
|
| 2014 |
Mentel ŁM, Baerends EJ. Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified? Journal of Chemical Theory and Computation. 10: 252-67. PMID 26579908 DOI: 10.1021/Ct400990U |
0.305 |
|
| 2014 |
Mentel ?M, van Meer R, Gritsenko OV, Baerends EJ. The density matrix functional approach to electron correlation: dynamic and nondynamic correlation along the full dissociation coordinate. The Journal of Chemical Physics. 140: 214105. PMID 24907988 DOI: 10.1063/1.4879776 |
0.313 |
|
| 2014 |
Giesbertz KJ, Gritsenko OV, Baerends EJ. Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities. The Journal of Chemical Physics. 140: 18A517. PMID 24832325 DOI: 10.1063/1.4867000 |
0.361 |
|
| 2014 |
van Meer R, Gritsenko OV, Baerends EJ. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems. The Journal of Chemical Physics. 140: 024101. PMID 24437859 DOI: 10.1063/1.4852195 |
0.434 |
|
| 2013 |
Baerends EJ, Gritsenko OV, van Meer R. The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies. Physical Chemistry Chemical Physics : Pccp. 15: 16408-25. PMID 24002107 DOI: 10.1039/C3Cp52547C |
0.407 |
|
| 2013 |
Sheng XW, Mentel ?M, Gritsenko OV, Baerends EJ. 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. The Journal of Chemical Physics. 138: 164105. PMID 23635109 DOI: 10.1063/1.4801431 |
0.342 |
|
| 2013 |
Bernasconi L, Baerends EJ. A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactions. Journal of the American Chemical Society. 135: 8857-67. PMID 23634772 DOI: 10.1021/Ja311144D |
0.378 |
|
| 2013 |
van Meer R, Gritsenko OV, Giesbertz KJ, Baerends EJ. Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals. The Journal of Chemical Physics. 138: 094114. PMID 23485284 DOI: 10.1063/1.4793740 |
0.407 |
|
| 2013 |
Kazaryan A, Baerends EJ. Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study. Journal of Computational Chemistry. 34: 870-8. PMID 23281098 DOI: 10.1002/Jcc.23212 |
0.41 |
|
| 2012 |
Nicu VP, Baerends EJ, Polavarapu PL. Understanding solvent effects in vibrational circular dichroism spectra: [1,1'-binaphthalene]-2,2'-diol in dichloromethane, acetonitrile, and dimethyl sulfoxide solvents. The Journal of Physical Chemistry. A. 116: 8366-73. PMID 22823285 DOI: 10.1021/Jp303891X |
0.334 |
|
| 2012 |
Giesbertz KJ, Gritsenko OV, Baerends EJ. Response calculations based on an independent particle system with the exact one-particle density matrix: excitation energies. The Journal of Chemical Physics. 136: 094104. PMID 22401426 DOI: 10.1063/1.3687344 |
0.415 |
|
| 2012 |
Heshmat M, Nicu VP, Baerends EJ. On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs. The Journal of Physical Chemistry. A. 116: 3454-64. PMID 22380601 DOI: 10.1021/Jp212545Z |
0.331 |
|
| 2012 |
Gopakumar G, Belanzoni P, Baerends EJ. Hydroxylation catalysis by mononuclear and dinuclear iron oxo catalysts: a methane monooxygenase model system versus the Fenton reagent Fe(IV)O(H2O)5(2+). Inorganic Chemistry. 51: 63-75. PMID 22221279 DOI: 10.1021/Ic200754W |
0.307 |
|
| 2012 |
Zuliani F, Bernasconi L, Baerends EJ. Titanium as a potential addition for high-capacity hydrogen storage medium Journal of Nanotechnology. DOI: 10.1155/2012/831872 |
0.356 |
|
| 2012 |
Giesbertz KJH, Gritsenko OV, Baerends EJ. Time-Dependent Reduced Density Matrix Functional Theory Lecture Notes in Physics. 837: 485-498. DOI: 10.1007/978-3-642-23518-4_26 |
0.324 |
|
| 2011 |
Belanzoni P, Michel C, Baerends EJ. Cu(bipy)2+/TEMPO-catalyzed oxidation of alcohols: radical or nonradical mechanism? Inorganic Chemistry. 50: 11896-904. PMID 22050120 DOI: 10.1021/Ic200725K |
0.317 |
|
| 2011 |
Wang J, Kim KS, Baerends EJ. Electron pair density in the lowest 1Σ(u)(+) and 1Σ(g)(+) states of H2. The Journal of Chemical Physics. 135: 074111. PMID 21861560 DOI: 10.1063/1.3624571 |
0.371 |
|
| 2011 |
Bernasconi L, Belanzoni P, Baerends EJ. 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. Physical Chemistry Chemical Physics : Pccp. 13: 15272-82. PMID 21776512 DOI: 10.1039/C1Cp21244C |
0.337 |
|
| 2011 |
Sheng XW, Mentel L, Gritsenko OV, Baerends EJ. Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range. Journal of Computational Chemistry. 32: 2896-901. PMID 21735451 DOI: 10.1002/Jcc.21872 |
0.31 |
|
| 2011 |
Nieto P, Farías D, Miranda R, Luppi M, Baerends EJ, Somers MF, van der Niet MJ, Olsen RA, Kroes GJ. Diffractive and reactive scattering of H2 from Ru(0001): experimental and theoretical study. Physical Chemistry Chemical Physics : Pccp. 13: 8583-97. PMID 21487588 DOI: 10.1039/C0Cp02425B |
0.374 |
|
| 2011 |
Nicu VP, Heshmat M, Baerends EJ. Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra. Physical Chemistry Chemical Physics : Pccp. 13: 8811-25. PMID 21465018 DOI: 10.1039/C0Cp02701D |
0.313 |
|
| 2010 |
Giesbertz KJ, Gritsenko OV, Baerends EJ. The adiabatic approximation in time-dependent density matrix functional theory: response properties from dynamics of phase-including natural orbitals. The Journal of Chemical Physics. 133: 174119. PMID 21054018 DOI: 10.1063/1.3499601 |
0.397 |
|
| 2010 |
Giesbertz KJ, Gritsenko OV, Baerends EJ. Response calculations with an independent particle system with an exact one-particle density matrix. Physical Review Letters. 105: 013002. PMID 20867438 DOI: 10.1103/Physrevlett.105.013002 |
0.363 |
|
| 2010 |
Wang J, Kim KS, Baerends EJ. Counterintuitive Coulomb hole around the bond midplane. The Journal of Chemical Physics. 132: 204102. PMID 20515083 DOI: 10.1063/1.3429608 |
0.393 |
|
| 2010 |
Giesbertz KJ, Baerends EJ. Aufbau derived from a unified treatment of occupation numbers in Hartree-Fock, Kohn-Sham, and natural orbital theories with the Karush-Kuhn-Tucker conditions for the inequality constraints n(i)or=0. The Journal of Chemical Physics. 132: 194108. PMID 20499952 DOI: 10.1063/1.3426319 |
0.349 |
|
| 2010 |
Marquardt R, Cuvelier F, Olsen RA, Baerends EJ, Tremblay JC, Saalfrank P. A new analytical potential energy surface for the adsorption system CO/Cu(100). The Journal of Chemical Physics. 132: 074108. PMID 20170216 DOI: 10.1063/1.3308481 |
0.337 |
|
| 2010 |
Bickelhaupt FM, DeKock RL, Baerends EJ. ChemInform Abstract: The Short N-F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, and NF3X+ and NH3X+ (X: F, H) Cheminform. 33: no-no. DOI: 10.1002/CHIN.200219002 |
0.564 |
|
| 2010 |
BICKELHAUPT FM, NIBBERING NMM, VAN WEZENBEEK EM, BAERENDS EJ. ChemInform Abstract: Central Bond in the Three CN× Dimers NC-CN, CN-CN, and CN-NC: Electron Pair Bonding and Pauli Repulsion Effects. Cheminform. 23: no-no. DOI: 10.1002/CHIN.199238047 |
0.584 |
|
| 2009 |
Nicu VP, Debie E, Herrebout W, Van der Veken B, Bultinck P, Baerends EJ. A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform. Chirality. 21: E287-97. PMID 20049972 DOI: 10.1002/Chir.20817 |
0.311 |
|
| 2009 |
Belanzoni P, Bernasconi L, Baerends EJ. O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo species. The Journal of Physical Chemistry. A. 113: 11926-37. PMID 19848430 DOI: 10.1021/Jp9033672 |
0.304 |
|
| 2009 |
Osuna S, Swart M, Baerends EJ, Bickelhaupt FM, Solà M. Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2955-65. PMID 19768720 DOI: 10.1002/Cphc.200900480 |
0.735 |
|
| 2009 |
Gritsenko OV, Baerends EJ. Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation. Physical Chemistry Chemical Physics : Pccp. 11: 4640-6. PMID 19475185 DOI: 10.1039/B903123E |
0.376 |
|
| 2009 |
Giesbertz KJ, Pernal K, Gritsenko OV, Baerends EJ. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems. The Journal of Chemical Physics. 130: 114104. PMID 19317528 DOI: 10.1063/1.3079821 |
0.396 |
|
| 2009 |
Michel C, Baerends EJ. What singles out the FeO2+ moiety? A density-functional theory study of the methane-to-methanol reaction catalyzed by the first row transition-metal oxide dications MO(H2O)(p)2+, M = V-Cu. Inorganic Chemistry. 48: 3628-38. PMID 19301854 DOI: 10.1021/Ic802095M |
0.415 |
|
| 2009 |
Nicu VP, Autschbach J, Baerends EJ. Enhancement of IR and VCD intensities due to charge transfer. Physical Chemistry Chemical Physics : Pccp. 11: 1526-38. PMID 19240930 DOI: 10.1039/B816151H |
0.521 |
|
| 2009 |
Zuliani F, Götz AW, Guerra CF, Baerends EJ. Suitability of III-V [X H4] [Y H4] materials for hydrogen storage: A density functional study Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.165106 |
0.359 |
|
| 2009 |
Baerends EJ, Ros P. Evaluation of the LCAO Hartree-Fock-Slater method: Applications to transition-metal complexes International Journal of Quantum Chemistry. 14: 169-190. DOI: 10.1002/Qua.560140814 |
0.406 |
|
| 2008 |
Rohr DR, Pernal K, Gritsenko OV, Baerends EJ. A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. The Journal of Chemical Physics. 129: 164105. PMID 19045245 DOI: 10.1063/1.2998201 |
0.431 |
|
| 2008 |
Giesbertz KJ, Baerends EJ, Gritsenko OV. Charge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory. Physical Review Letters. 101: 033004. PMID 18764252 DOI: 10.1103/Physrevlett.101.033004 |
0.394 |
|
| 2008 |
Nicu VP, Neugebauer J, Baerends EJ. Effects of complex formation on vibrational circular dichroism spectra. The Journal of Physical Chemistry. A. 112: 6978-91. PMID 18610942 DOI: 10.1021/Jp710201Q |
0.347 |
|
| 2008 |
Olsen RA, McCormack DA, Luppi M, Baerends EJ. Six-dimensional quantum dynamics of H2 dissociative adsorption on the Pt(211) stepped surface. The Journal of Chemical Physics. 128: 194715. PMID 18500894 DOI: 10.1063/1.2920488 |
0.35 |
|
| 2008 |
Louwerse MJ, Vassilev P, Baerends EJ. Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution. The Journal of Physical Chemistry. A. 112: 1000-12. PMID 18197642 DOI: 10.1021/Jp075914N |
0.387 |
|
| 2008 |
Guerra CF, Baerends EJ, Bickelhaupt FM. Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA Central European Journal of Chemistry. 6: 15-21. DOI: 10.2478/s11532-007-0068-y |
0.554 |
|
| 2008 |
Giesbertz KJH, Baerends EJ. Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation Chemical Physics Letters. 461: 338-342. DOI: 10.1016/J.Cplett.2008.07.018 |
0.419 |
|
| 2008 |
Nicu VP, Neugebauer J, Wolff SK, Baerends EJ. A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes Theoretical Chemistry Accounts. 119: 245-263. DOI: 10.1007/S00214-006-0234-X |
0.368 |
|
| 2008 |
Chong DP, Segala M, Takahata Y, Baerends EJ. Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar International Journal of Quantum Chemistry. 108: 1358-1368. DOI: 10.1002/Qua.21643 |
0.394 |
|
| 2008 |
Bernasconi L, Baerends EJ. The EDTA complex of oxidoiron(IV) as realisation of an optimal ligand environment for high activity of FeO2+ European Journal of Inorganic Chemistry. 1672-1681. DOI: 10.1002/Ejic.200701135 |
0.348 |
|
| 2007 |
Pernal K, Giesbertz K, Gritsenko O, Baerends EJ. Adiabatic approximation of time-dependent density matrix functional response theory. The Journal of Chemical Physics. 127: 214101. PMID 18067343 DOI: 10.1063/1.2800016 |
0.39 |
|
| 2007 |
Pierloot K, van Besien E, van Lenthe E, Baerends EJ. Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory. The Journal of Chemical Physics. 126: 194311. PMID 17523808 DOI: 10.1063/1.2735297 |
0.441 |
|
| 2007 |
Pernal K, Gritsenko O, Baerends EJ. Time-dependent density-matrix-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 75. DOI: 10.1103/Physreva.75.012506 |
0.331 |
|
| 2007 |
Bernasconi L, Louwerse MJ, Baerends EJ. The role of equatorial and axial ligands in promoting the activity of non-heme oxidoiron(IV) catalysts in alkane hydroxylation European Journal of Inorganic Chemistry. 3023-3033. DOI: 10.1002/Ejic.200601238 |
0.375 |
|
| 2006 |
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, et al. Predicting catalysis: understanding ammonia synthesis from first-principles calculations. The Journal of Physical Chemistry. B. 110: 17719-35. PMID 16956255 DOI: 10.1021/Jp056982H |
0.327 |
|
| 2006 |
Neugebauer J, Baerends EJ. Exploring the ability of frozen-density embedding to model induced circular dichroism. The Journal of Physical Chemistry. A. 110: 8786-96. PMID 16836441 DOI: 10.1021/Jp0622280 |
0.397 |
|
| 2006 |
Philipsen PH, Baerends EJ. Role of the Fermi surface in adsorbate-metal interactions: an energy decomposition analysis. The Journal of Physical Chemistry. B. 110: 12470-9. PMID 16800574 DOI: 10.1021/Jp060886E |
0.341 |
|
| 2006 |
Neugebauer J, Gritsenko O, Baerends EJ. Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory. The Journal of Chemical Physics. 124: 214102. PMID 16774393 DOI: 10.1063/1.2197829 |
0.399 |
|
| 2006 |
Bernasconi L, Baerends EJ, Sprik M. Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications. The Journal of Physical Chemistry. B. 110: 11444-53. PMID 16771418 DOI: 10.1021/Jp0609941 |
0.368 |
|
| 2006 |
Luppi M, Olsen RA, Baerends EJ. Six-dimensional potential energy surface for H2 at Ru(0001). Physical Chemistry Chemical Physics : Pccp. 8: 688-96. PMID 16482308 DOI: 10.1039/B513033F |
0.414 |
|
| 2006 |
Nieto P, Pijper E, Barredo D, Laurent G, Olsen RA, Baerends EJ, Kroes GJ, Farías D. Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic. Science (New York, N.Y.). 312: 86-9. PMID 16469880 DOI: 10.1126/Science.1123057 |
0.338 |
|
| 2006 |
Gritsenko O, Baerends EJ. A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule. The Journal of Chemical Physics. 124: 054115. PMID 16468859 DOI: 10.1063/1.2165183 |
0.433 |
|
| 2006 |
Hieringer W, Baerends EJ. First hyperpolarizability of a sesquifulvalene transition metal complex by time-dependent density-functional theory. The Journal of Physical Chemistry. A. 110: 1014-21. PMID 16420002 DOI: 10.1021/Jp0540297 |
0.396 |
|
| 2006 |
Pernal K, Baerends EJ. Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities. The Journal of Chemical Physics. 124: 14102. PMID 16409019 DOI: 10.1063/1.2137325 |
0.364 |
|
| 2006 |
Rohr DR, Gritsenko OV, Baerends EJ. Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn-Sham potential Journal of Molecular Structure: Theochem. 762: 193-199. DOI: 10.1016/J.Theochem.2005.10.020 |
0.394 |
|
| 2006 |
Rohr D, Gritsenko O, Baerends EJ. Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory Chemical Physics Letters. 432: 336-342. DOI: 10.1016/J.Cplett.2006.10.021 |
0.391 |
|
| 2006 |
Gritsenko O, Baerends EJ. Correct dissociation limit for the exchange-correlation energy and potential International Journal of Quantum Chemistry. 106: 3167-3177. DOI: 10.1002/Qua.21100 |
0.473 |
|
| 2006 |
Guerra CF, Baerends EJ, Bickelhaupt FM. Orbital interactions and charge redistribution in weak hydrogen bonds: Watson-Crick GC mimic involving C-H proton donor and F proton acceptor groups International Journal of Quantum Chemistry. 106: 2428-2443. DOI: 10.1002/Qua.21039 |
0.663 |
|
| 2005 |
Neugebauer J, Baerends EJ, Efremov EV, Ariese F, Gooijer C. Combined theoretical and experimental deep-UV resonance raman studies of substituted pyrenes. The Journal of Physical Chemistry. A. 109: 2100-6. PMID 16838980 DOI: 10.1021/Jp045360D |
0.363 |
|
| 2005 |
Neugebauer J, Jacob CR, Wesolowski TA, Baerends EJ. An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151. The Journal of Physical Chemistry. A. 109: 7805-14. PMID 16834158 DOI: 10.1021/Jp0528764 |
0.401 |
|
| 2005 |
Neugebauer J, Louwerse MJ, Belanzoni P, Wesolowski TA, Baerends EJ. Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. The Journal of Chemical Physics. 123: 114101. PMID 16392545 DOI: 10.1063/1.2033749 |
0.412 |
|
| 2005 |
Vassilev P, Louwerse MJ, Baerends EJ. Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study. The Journal of Physical Chemistry. B. 109: 23605-10. PMID 16375337 DOI: 10.1021/Jp044751P |
0.403 |
|
| 2005 |
Luppi M, McCormack DA, Olsen RA, Baerends EJ. Rotational effects in the dissociative adsorption of H2 on the Pt211 stepped surface. The Journal of Chemical Physics. 123: 164702. PMID 16268717 DOI: 10.1063/1.2087467 |
0.356 |
|
| 2005 |
McCormack DA, Olsen RA, Baerends EJ. Mechanisms of H2 dissociative adsorption on the Pt(211) stepped surface. The Journal of Chemical Physics. 122: 194708. PMID 16161607 DOI: 10.1063/1.1900087 |
0.357 |
|
| 2005 |
Rosa A, Ricciardi G, Baerends EJ, Zimin M, Rodgers MA, Matsumoto S, Ono N. Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies. Inorganic Chemistry. 44: 6609-22. PMID 16156618 DOI: 10.1021/Ic050838T |
0.302 |
|
| 2005 |
Baerends EJ, Gritsenko OV. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals. The Journal of Chemical Physics. 123: 62202. PMID 16122288 DOI: 10.1063/1.1904566 |
0.44 |
|
| 2005 |
Wang F, Ziegler T, van Lenthe E, van Gisbergen S, Baerends EJ. The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry. The Journal of Chemical Physics. 122: 204103. PMID 15945709 DOI: 10.1063/1.1899143 |
0.657 |
|
| 2005 |
Gritsenko O, Pernal K, Baerends EJ. An improved density matrix functional by physically motivated repulsive corrections. The Journal of Chemical Physics. 122: 204102. PMID 15945708 DOI: 10.1063/1.1906203 |
0.433 |
|
| 2005 |
Neugebauer J, Louwerse MJ, Baerends EJ, Wesolowski TA. The merits of the frozen-density embedding scheme to model solvatochromic shifts. The Journal of Chemical Physics. 122: 094115. PMID 15836120 DOI: 10.1063/1.1858411 |
0.339 |
|
| 2005 |
Vincent JK, Olsen RA, Kroes GJ, Luppi M, Luppi M, Baerends EJ. Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001). The Journal of Chemical Physics. 122: 44701. PMID 15740277 DOI: 10.1063/1.1834914 |
0.353 |
|
| 2005 |
Belanzoni P, Baerends EJ, Van Lenthe E. The uranyl ion revisited: The electric field gradient at U as a probe of environmental effects Molecular Physics. 103: 775-787. DOI: 10.1080/00268970512331338153 |
0.383 |
|
| 2005 |
Neugebauer J, Baerends EJ, Nooijen M. Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations Journal of Physical Chemistry A. 109: 1168-1179. DOI: 10.1021/Jp0456990 |
0.654 |
|
| 2005 |
Fronzoni G, Stener M, Decleva P, Wang F, Ziegler T, Van Lenthe E, Baerends EJ. Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study Chemical Physics Letters. 416: 56-63. DOI: 10.1016/J.Cplett.2005.09.030 |
0.636 |
|
| 2004 |
Somers MF, Olsen RA, Busnengo HF, Baerends EJ, Kroes GJ. Reactive scattering of H2 from Cu(100): six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface. The Journal of Chemical Physics. 121: 11379-87. PMID 15634096 DOI: 10.1063/1.1812743 |
0.383 |
|
| 2004 |
Neugebauer J, Baerends EJ, Nooijen M. Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2. The Journal of Chemical Physics. 121: 6155-66. PMID 15446909 DOI: 10.1063/1.1785775 |
0.692 |
|
| 2004 |
Olsen RA, B?descu SC, Ying SC, Baerends EJ. Adsorption and diffusion on a stepped surface: atomic hydrogen on Pt(211). The Journal of Chemical Physics. 120: 11852-63. PMID 15268219 DOI: 10.1063/1.1755664 |
0.378 |
|
| 2004 |
Seth M, Ziegler T, Banerjee A, Autschbach J, Van Gisbergen SJ, Baerends EJ. Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. The Journal of Chemical Physics. 120: 10942-54. PMID 15268124 DOI: 10.1063/1.1747828 |
0.668 |
|
| 2004 |
Gritsenko OV, Baerends EJ. The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules. The Journal of Chemical Physics. 120: 8364-72. PMID 15267759 DOI: 10.1063/1.1698561 |
0.334 |
|
| 2004 |
Gritsenko O, Baerends EJ. Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations. The Journal of Chemical Physics. 121: 655-60. PMID 15260591 DOI: 10.1063/1.1759320 |
0.39 |
|
| 2004 |
Guerra CF, Bickelhaupt FM, Baerends EJ. Hydrogen bonding in mimics of Watson-Crick base pairs involving C-H proton donor and F proton acceptor groups: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 481-7. PMID 15139221 DOI: 10.1002/Cphc.200301069 |
0.643 |
|
| 2004 |
Chong DP, van Lenthe E, Van Gisbergen S, Baerends EJ. Even-tempered Slater-type orbitals revisited: from hydrogen to krypton. Journal of Computational Chemistry. 25: 1030-6. PMID 15067678 DOI: 10.1002/Jcc.20030 |
0.328 |
|
| 2004 |
Ensing B, Buda F, Gribnau MC, Baerends EJ. Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study. Journal of the American Chemical Society. 126: 4355-65. PMID 15053625 DOI: 10.1021/Ja038865A |
0.645 |
|
| 2004 |
Fonseca Guerra C, Handgraaf JW, Baerends EJ, Bickelhaupt FM. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. Journal of Computational Chemistry. 25: 189-210. PMID 14648618 DOI: 10.1002/Jcc.10351 |
0.787 |
|
| 2004 |
Gritsenko OV, Baerends EJ. Exchange kernel of density functional response theory from the common energy denominator approximation (CEDA) for the Kohn-Sham Green's function Research On Chemical Intermediates. 30: 87-98. DOI: 10.1163/156856704322798070 |
0.355 |
|
| 2004 |
Grüning M, Gritsenko OV, Baerends EJ. Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs Journal of Physical Chemistry A. 108: 4459-4469. DOI: 10.1021/Jp031227U |
0.423 |
|
| 2004 |
Vincent JK, Olsen RA, Kroes GJ, Baerends EJ. Dissociative chemisorption of H2 on Pt(111): Isotope effect and effects of the rotational distribution and energy dispersion Surface Science. 573: 433-445. DOI: 10.1016/J.Susc.2004.10.010 |
0.322 |
|
| 2004 |
Olsen RA, McCormack DA, Baerends EJ. How molecular trapping enhances the reactivity of rough surfaces Surface Science. 571: L325-L330. DOI: 10.1016/J.Susc.2004.08.018 |
0.353 |
|
| 2004 |
Vassilev P, Louwerse MJ, Baerends EJ. Ab initio molecular dynamics simulation of the OH. radical in liquid water Chemical Physics Letters. 398: 212-216. DOI: 10.1016/J.Cplett.2004.09.056 |
0.368 |
|
| 2004 |
McCormack DA, Baerends EJ, Van Lenthe E, Handy NC. Improving numerical integration through basis set expansion Theoretical Chemistry Accounts. 112: 410-418. DOI: 10.1007/S00214-004-0613-0 |
0.368 |
|
| 2003 |
Bickelhaupt FM, Baerends EJ. The case for steric repulsion causing the staggered conformation of ethane. Angewandte Chemie (International Ed. in English). 42: 4183-8; discussion 4. PMID 14502731 DOI: 10.1002/Anie.200350947 |
0.59 |
|
| 2003 |
Chong DP, Grüning M, Baerends EJ. STO and GTO field-induced polarization functions for H to Kr. Journal of Computational Chemistry. 24: 1582-91. PMID 12926002 DOI: 10.1002/Jcc.10310 |
0.359 |
|
| 2003 |
Buda F, Ensing B, Gribnau MC, Baerends EJ. O2 evolution in the Fenton reaction. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 3436-44. PMID 12866086 DOI: 10.1002/Chem.200204444 |
0.632 |
|
| 2003 |
Van Lenthe E, Baerends EJ. Optimized Slater-type basis sets for the elements 1-118. Journal of Computational Chemistry. 24: 1142-56. PMID 12759913 DOI: 10.1002/Jcc.10255 |
0.394 |
|
| 2003 |
Goumans TP, Ehlers AW, van Hemert MC, Rosa A, Baerends EJ, Lammertsma K. Photodissociation of the phosphine-substituted transition metal carbonyl complexes Cr(CO)(5)L and Fe(CO)(4)L: a theoretical study. Journal of the American Chemical Society. 125: 3558-67. PMID 12643718 DOI: 10.1021/Ja029135Q |
0.467 |
|
| 2003 |
Olsen RA, Philipsen PHT, Baerends EJ. CO on Pt(111): A puzzle revisited Journal of Chemical Physics. 119: 4522-4528. DOI: 10.1063/1.1593629 |
0.373 |
|
| 2003 |
Gritsenko OV, Braïda B, Baerends EJ. Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the ε-I relations between the Kohn-Sham orbital energies and the ionization potentials Journal of Chemical Physics. 119: 1937-1950. DOI: 10.1063/1.1582839 |
0.432 |
|
| 2003 |
Fouquet P, Olsen RA, Baerends EJ. Diffusion and vibration of CO molecules adsorbed on a Cu(100) surface: A periodic density functional theory study Journal of Chemical Physics. 119: 509-514. DOI: 10.1063/1.1578054 |
0.331 |
|
| 2003 |
Poater J, Van Lenthe E, Baerends EJ. Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory Journal of Chemical Physics. 118: 8584-8593. DOI: 10.1063/1.1567252 |
0.64 |
|
| 2003 |
Grüning M, Gritsenko OV, Baerends EJ. Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H2 Journal of Chemical Physics. 118: 7183-7192. DOI: 10.1063/1.1562197 |
0.449 |
|
| 2003 |
Kingma SM, Somers MF, Pijper E, Kroes GJ, Olsen RA, Baerends EJ. Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111): Six-dimensional quantum dynamics compared with experiment Journal of Chemical Physics. 118: 4190-4197. DOI: 10.1063/1.1540981 |
0.325 |
|
| 2003 |
Rosa A, Ricciardi G, Baerends EJ, Romeo A, Scolaro LM. Effects of Porphyrin Core Saddling, meso-Phenyl Twisting, and Counterions on the Optical Properties of meso-Tetraphenylporphyrin Diacids: The [H 4TPP](X)2 (X = F, Cl, Br, I) Series as a Case Study Journal of Physical Chemistry A. 107: 11468-11482. DOI: 10.1021/Jp030999N |
0.344 |
|
| 2003 |
Ensing B, Buda F, Baerends EJ. Fenton-like chemistry in water: Oxidation catalysis by Fe(III) and H2O2 Journal of Physical Chemistry A. 107: 5722-5731. DOI: 10.1021/Jp0267149 |
0.647 |
|
| 2002 |
Ricciardi G, Rosa A, Baerends EJ, Van Gisbergen SA. Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series. Journal of the American Chemical Society. 124: 12319-34. PMID 12371876 DOI: 10.1021/Ja020554X |
0.399 |
|
| 2002 |
Kroes GJ, Gross A, Baerends EJ, Scheffler M, McCormack DA. Quantum theory of dissociative chemisorption on metal surfaces. Accounts of Chemical Research. 35: 193-200. PMID 11900523 DOI: 10.1021/Ar010104U |
0.343 |
|
| 2002 |
Ehlers AW, Baerends EJ, Lammertsma K. Nucleophilic or electrophilic phosphinidene complexes ML(n)=PH; what makes the difference? Journal of the American Chemical Society. 124: 2831-8. PMID 11890835 DOI: 10.1021/Ja017445N |
0.587 |
|
| 2002 |
Bickelhaupt FM, DeKock RL, Baerends EJ. The short N [bond] F bond in N(2)F(+) and how Pauli repulsion influences bond lengths. Theoretical study of N(2)X(+), NF(3)X(+), and NH(3)X(+) (X [double bond] F, H). Journal of the American Chemical Society. 124: 1500-5. PMID 11841321 DOI: 10.1021/Ja0117837 |
0.614 |
|
| 2002 |
Buijse MA, Baerends EJ. An approximate exchange-correlation hole density as a functional of the natural orbitals Molecular Physics. 100: 401-421. DOI: 10.1080/00268970110070243 |
0.37 |
|
| 2002 |
Autschbach J, Patchkovskii S, Ziegler T, Van Gisbergen SJA, Baerends EJ. Chiroptical properties from time-dependent density functional theory. II: Optical rotations of small to medium sized organic molecules Journal of Chemical Physics. 117: 581-592. DOI: 10.1063/1.1477925 |
0.684 |
|
| 2002 |
Grüning M, Gritsenko OV, Baerends EJ. Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains Journal of Chemical Physics. 116: 6435-6442. DOI: 10.1063/1.1463444 |
0.439 |
|
| 2002 |
Autschbach J, Ziegler T, Van Gisbergen SJA, Baerends EJ. Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules Journal of Chemical Physics. 116: 6930-6940. DOI: 10.1063/1.1436466 |
0.697 |
|
| 2002 |
Chong DP, Gritsenko OV, Baerends EJ. Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials Journal of Chemical Physics. 116: 1760-1772. DOI: 10.1063/1.1430255 |
0.435 |
|
| 2002 |
Ensing B, Buda F, Blöchl PE, Baerends EJ. A Car-Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution Physical Chemistry Chemical Physics. 4: 3619-3627. DOI: 10.1039/B201864K |
0.641 |
|
| 2002 |
Ensing B, Baerends EJ. Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution Journal of Physical Chemistry A. 106: 7902-7910. DOI: 10.1021/Jp025833L |
0.625 |
|
| 2002 |
Hieringer W, Van Gisbergen SJA, Baerends EJ. Response properties of furan homologues by time-dependent density functional theory Journal of Physical Chemistry A. 106: 10380-10390. DOI: 10.1021/Jp0208485 |
0.425 |
|
| 2002 |
Bickelhaupt FM, DeKock RL, Baerends EJ. The short N-F bond in N2F+ and how Pauli repulsion influences bond lengths. Theoretical study of N2X+, NF3X+, and NH3X+ (X = F, H) Journal of the American Chemical Society. 124: 1500-1505. DOI: 10.1021/ja0117837 |
0.562 |
|
| 2002 |
Fonseca Guerra C, Bickelhaupt FM, Baerends EJ. Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases Crystal Growth and Design. 2: 239-245. DOI: 10.1021/Cg010034Y |
0.386 |
|
| 2002 |
Osinga VP, Oostenbrink BC, Van Lenthe E, Fonseca Guerra C, Baerends EJ. A least squares multicenter approach to continuum wave functions Chemical Physics. 284: 565-574. DOI: 10.1016/S0301-0104(02)00794-2 |
0.302 |
|
| 2002 |
Bagatur'yants AA, Freidzon AY, Alfimov MV, Baerends EJ, Howard JAK, Kuz'mina LG. DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNo3, and HgX2 (X = Cl, BR, and I) Journal of Molecular Structure: Theochem. 588: 55-69. DOI: 10.1016/S0166-1280(02)00119-7 |
0.366 |
|
| 2002 |
Baerends EJ, Ricciardi G, Rosa A, Van Gisbergen SJA. A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes Coordination Chemistry Reviews. 230: 5-27. DOI: 10.1016/S0010-8545(02)00093-0 |
0.386 |
|
| 2001 |
Wanner M, Scheiring T, Kaim W, Slep LD, Baraldo LM, Olabe JA, Zális S, Baerends EJ. EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO* as a ligand. Inorganic Chemistry. 40: 5704-7. PMID 11599974 DOI: 10.1021/Ic010452S |
0.333 |
|
| 2001 |
Baerends EJ. Exact exchange-correlation treatment of dissociated H(2) in density functional theory. Physical Review Letters. 87: 133004. PMID 11580585 DOI: 10.1103/Physrevlett.87.133004 |
0.376 |
|
| 2001 |
Ensing B, Buda F, Blöchl P, Baerends EJ. Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction We gratefully acknowledge the helpful discussions with Michiel Gribnau (Unilever-Vlaardingen) and we thank the Netherlands Organization for Scientific Research (NWO) for support through the PPM-CMS program and the NCF for providing computer time. Angewandte Chemie (International Ed. in English). 40: 2893-2895. PMID 11500900 DOI: 10.1002/1521-3773(20010803)40:15<2893::AID-ANIE2893>3.0.CO;2-B |
0.574 |
|
| 2001 |
Buda F, Ensing B, Gribnau MC, Baerends EJ. DFT study of the active intermediate in the Fenton reaction. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 2775-83. PMID 11486953 DOI: 10.1002/1521-3765(20010702)7:13<2775::Aid-Chem2775>3.0.Co;2-6 |
0.665 |
|
| 2001 |
Stein M, van Lenthe E, Baerends EJ, Lubitz W. Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism. Journal of the American Chemical Society. 123: 5839-40. PMID 11403633 DOI: 10.1021/Ja005808Y |
0.369 |
|
| 2001 |
Van Gisbergen SJA, Pacheco JM, Baerends EJ. Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters Physical Review a. Atomic, Molecular, and Optical Physics. 63: 063201/1-063201/15. DOI: 10.1103/Physreva.63.063201 |
0.42 |
|
| 2001 |
Belanzoni P, Van Lenthe E, Baerends EJ. An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds Journal of Chemical Physics. 114: 4421-4433. DOI: 10.1063/1.1345509 |
0.355 |
|
| 2001 |
Grüning M, Gritsenko OV, Van Gisbergen SJA, Baerends EJ. Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region Journal of Chemical Physics. 114: 652-660. DOI: 10.1063/1.1327260 |
0.398 |
|
| 2001 |
Gruning M, Gritsenko OV, Gisbergen SJAv, Baerends EJ. The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+) Journal of Physical Chemistry A. 105: 9211-9218. DOI: 10.1021/Jp011239K |
0.406 |
|
| 2001 |
Rosa A, Ricciardi G, Baerends EJ, Van Gisbergen SJA. The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation Journal of Physical Chemistry A. 105: 3311-3327. DOI: 10.1021/Jp003508X |
0.377 |
|
| 2001 |
Ensing B, Meijer EJ, Blöchl PE, Baerends EJ. Solvation Effects on the SN2 Reaction between CH3C1 and Cl- in Water Journal of Physical Chemistry A. 105: 3300-3310. DOI: 10.1021/Jp003468X |
0.656 |
|
| 2001 |
Stein M, Van Lenthe E, Baerends EJ, Lubitz W. G- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt) 2 - and Ni(CO) 3H as model complexes for the active center of [NiFe]-hydrogenase Journal of Physical Chemistry A. 105: 416-425. DOI: 10.1021/Jp002455G |
0.376 |
|
| 2001 |
Albrecht M, Gossage RA, Frey U, Ehlers AW, Baerends EJ, Merbach AE, Van Koten G. Mechanistic aspects of the reversible binding of SO2 on arylplatinum complexes: Experimental and ab initio studies Inorganic Chemistry. 40: 850-855. DOI: 10.1021/Ic0009019 |
0.476 |
|
| 2001 |
te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T. Chemistry with ADF Journal of Computational Chemistry. 22: 931-967. DOI: 10.1002/Jcc.1056 |
0.802 |
|
| 2001 |
Ensing B, Buda F, Blöchl P, Baerends EJ. Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction Angewandte Chemie. 113: 2977-2979. DOI: 10.1002/1521-3757(20010803)113:15<2977::aid-ange2977>3.0.co;2-q |
0.576 |
|
| 2000 |
McCormack DA, Kroes GJ, Olsen RA, Groeneveld JA, van Stralen JN, Baerends EJ, Mowrey RC. Quantum dynamics of the dissociation of H2 on Cu(100): dependence of the site-reactivity on initial rovibrational state. Faraday Discussions. 109-32; discussion 1. PMID 11271987 DOI: 10.1039/B002507K |
0.358 |
|
| 2000 |
Van Lenthe E, Baerends EJ. Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects Journal of Chemical Physics. 112: 8279-8292. DOI: 10.1063/1.481433 |
0.425 |
|
| 2000 |
Schipper PRT, Gritsenko OV, Van Gisbergen SJA, Baerends EJ. Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials Journal of Chemical Physics. 112: 1344-1352. DOI: 10.1063/1.480688 |
0.445 |
|
| 2000 |
Calhorda MJ, Lopes PEM, Baerends EJ. Insertion of isonitrile into the Mo-C bond of [MoCp2(CH3)(CNH)]+: A density functional study New Journal of Chemistry. 24: 289-293. DOI: 10.1039/B000485P |
0.398 |
|
| 2000 |
Bouten R, Baerends EJ, Van Lenthc E, Visscher L, Schreckenbach G, Ziegler T. Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation Journal of Physical Chemistry A. 104: 5600-5611. DOI: 10.1021/Jp994480W |
0.57 |
|
| 2000 |
Gritsenko OV, Ensing B, Schipper PRT, Baerends EJ. Comparison of the accurate kohn-sham solution with the generalized gradient approximations (GGAs) for the SN2 reaction F- + CH3F → FCH3 + F-: A qualitative rule to predict success or failure of GGAs Journal of Physical Chemistry A. 104: 8558-8565. DOI: 10.1021/jp001061m |
0.571 |
|
| 2000 |
Fonseca Guerra C, Bickelhaupt FM, Snijders JG, Baerends EJ. Hydrogen bonding in DNA base pairs: Reconciliation of theory and experiment Journal of the American Chemical Society. 122: 4117-4128. DOI: 10.1021/ja993262d |
0.554 |
|
| 2000 |
McCormack DA, Kroes GJ, Olsen RA, Groeneveld JA, Van Stralen JNP, Baerends EJ, Mowrey RC. Molecular knife throwing: Aiming for dissociation at specific surface sites through state-selection Chemical Physics Letters. 328: 317-324. DOI: 10.1016/S0009-2614(00)00939-8 |
0.314 |
|
| 2000 |
Bickelhaupt FM, Baerends EJ. Kohn-Sham density functional theory: Predicting and understanding chemistry Reviews in Computational Chemistry. 15: 1-86. DOI: 10.1002/9780470125922.Ch1 |
0.325 |
|
| 1999 |
Zális S, Stoll H, Baerends EJ, Kaim W. The d(0), d(1) and d(2) Configurations in Known and Unknown Tetrathiometal Compounds MS(4)(n)()(-) (M = Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study. Inorganic Chemistry. 38: 6101-6105. PMID 11671319 DOI: 10.1021/Ic990891F |
0.311 |
|
| 1999 |
Van Gisbergen SJA, Schipper PRT, Gritsenko OV, Baerends EJ, Snijders JG, Champagne B, Kirtman B. Electric field dependence of the exchange-correlation potential in molecular chains Physical Review Letters. 83: 694-697. DOI: 10.1103/Physrevlett.83.694 |
0.562 |
|
| 1999 |
Gisbergen SJAv, Rosa A, Ricciardi G, Baerends EJ. Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin Journal of Chemical Physics. 111: 2499-2506. DOI: 10.1063/1.479617 |
0.36 |
|
| 1999 |
Champagne B, Perpète EA, van Gisbergen SJA, Baerends E, Snijders JG, Soubra-Ghaoui C, Robins KA, Kirtman B. Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109, 10489 (1998)] The Journal of Chemical Physics. 110: 11664-11664. DOI: 10.1063/1.479106 |
0.614 |
|
| 1999 |
van Lenthe E, Ehlers A, Baerends E. Geometry optimizations in the zero order regular approximation for relativistic effects The Journal of Chemical Physics. 110: 8943-8953. DOI: 10.1063/1.478813 |
0.587 |
|
| 1999 |
Wolff SK, Ziegler T, Lenthe Ev, Baerends EJ. Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance Journal of Chemical Physics. 110: 7689-7698. DOI: 10.1063/1.478680 |
0.623 |
|
| 1999 |
McCormack DA, Kroes G, Olsen RA, Baerends E, Mowrey RC. Rotational Effects in Six-Dimensional Quantum Dynamics for Reaction of H2 on Cu (100). Journal of Chemical Physics. 110: 7008-7020. DOI: 10.1063/1.478606 |
0.366 |
|
| 1999 |
Sodupe M, Bertran J, Rodríguez-Santiago L, Baerends EJ. Ground State of the (H2O)2+Radical Cation: DFT versus Post-Hartree−Fock Methods The Journal of Physical Chemistry A. 103: 166-170. DOI: 10.1021/Jp983195U |
0.406 |
|
| 1999 |
Rosa A, Baerends EJ, Van Gisbergen SJA, Van Lenthe E, Groeneveld JA, Snijders JG. Electronic spectra of M(CO)6 (M = Cr, Mo, W) revisited by a relativistic TDDFT approach Journal of the American Chemical Society. 121: 10356-10365. DOI: 10.1021/ja990747t |
0.514 |
|
| 1999 |
Nieuwenhuizen PJ, Ehlers AW, Haasnoot JG, Janse SR, Reedijk J, Baerends EJ. The Mechanism of Zinc(II)-Dithiocarbamate-Accelerated Vulcanization Uncovered; Theoretical and Experimental Evidence Journal of the American Chemical Society. 121: 163-168. DOI: 10.1021/Ja982217N |
0.556 |
|
| 1999 |
Pazzi VI, Philipsen PHT, Baerends EJ, Tantardini GF. Oxygen adsorption on Ag(110): Density functional theory band structure calculations and dynamical simulations Surface Science. 443: 1-12. DOI: 10.1016/S0039-6028(99)01005-5 |
0.322 |
|
| 1999 |
Van Gisbergen SJA, Snijders JG, Baerends EJ. Implementation of time-dependent density functional response equations Computer Physics Communications. 118: 119-138. DOI: 10.1016/S0010-4655(99)00187-3 |
0.638 |
|
| 1999 |
Guerra CF, Bickelhaupt FM, Snijders JG, Baerends EJ. The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance Chemistry: a European Journal. 5: 3581-3594. DOI: 10.1002/(Sici)1521-3765(19991203)5:12<3581::Aid-Chem3581>3.0.Co;2-Y |
0.658 |
|
| 1999 |
Van Gisbergen SJA, Groeneveld JA, Rosa A, Snijders JG, Baerends EJ. Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4 -, Ni(CO)4, and Mn2(CO)10 Journal of Physical Chemistry A. 103: 6835-6844. |
0.581 |
|
| 1999 |
Guerra CF, Bickelhaupt FM, Snijders JG, Baerends EJ. The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance Chemistry - a European Journal. 5: 3581-3594. |
0.538 |
|
| 1998 |
Rosa A, Ricciardi G, Baerends EJ. Structural Properties of M(dmit)(2)-Based (M = Ni, Pd, Pt; dmit(2)(-) = 2-Thioxo-1,3-dithiole-4,5-dithiolato) Molecular Metals. Insights from Density Functional Calculations. Inorganic Chemistry. 37: 1368-1379. PMID 11670348 DOI: 10.1021/Ic970452L |
0.398 |
|
| 1998 |
Van Gisbergen SJA, Kootstra F, Schipper PRT, Gritsenko OV, Snijders JG, Baerends EJ. Density-functional-theory response-property calculations with accurate exchange-correlation potentials Physical Review a - Atomic, Molecular, and Optical Physics. 57: 2556-2571. DOI: 10.1103/Physreva.57.2556 |
0.672 |
|
| 1998 |
Van Gisbergen SJA, Snijders JG, Baerends EJ. Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules Journal of Chemical Physics. 109: 10657-10668. DOI: 10.1063/1.477763 |
0.649 |
|
| 1998 |
Van Gisbergen SJA, Snijders JG, Baerends EJ. Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory Journal of Chemical Physics. 109: 10644-10656. DOI: 10.1063/1.477762 |
0.638 |
|
| 1998 |
Champagne B, Perpète EA, Van Gisbergen SJA, Baerends EJ, Snijders JG, Soubra-Ghaoui C, Robins KA, Kirtman B. Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains Journal of Chemical Physics. 109: 10489-10498. DOI: 10.1063/1.477731 |
0.617 |
|
| 1998 |
Mowrey RC, Kroes GJ, Baerends EJ. Dissociative adsorption of H2 on Cu(100): Fixed-site calculations for impact at hollow and top sites The Journal of Chemical Physics. 108: 6906-6915. DOI: 10.1063/1.476105 |
0.328 |
|
| 1998 |
McCormack DA, Kroes G, Baerends E, Mowrey RC. Six-dimensional quantum dynamics of dissociation of rotationally excited H2 on Cu(100) Faraday Discussions. 110: 267-285. DOI: 10.1039/A804213F |
0.377 |
|
| 1998 |
Ehlers AW, Lammertsma K, Baerends EJ. Phosphinidene Complexes M(CO)5−PR: A Density Functional Study on Structures and Electronic States Organometallics. 17: 2738-2742. DOI: 10.1021/Om980057I |
0.597 |
|
| 1998 |
Rosa A, Ricciardi G, Baerends EJ, Stufkens DJ. Metal-to-Ligand Charge Transfer Photochemistry : the Homolysis of the Mn-Cl Bond in the mer-Mn(Cl)(CO)3(?-diimine) complex and its absence in the fac isomer. Inorganic Chemistry. 37: 6244-6254. DOI: 10.1021/Ic980757F |
0.386 |
|
| 1998 |
Baerends E. Metal–CO photodissociation in transition metal complexes: The role of ligand-field and charge-transfer excited states in the photochemical dissociation of metal–ligand bonds Coordination Chemistry Reviews. 177: 97-125. DOI: 10.1016/S0010-8545(98)00128-3 |
0.379 |
|
| 1998 |
Fonseca Guerra C, Snijders JG, Te Velde G, Baerends EJ. Towards an order-N DFT method Theoretical Chemistry Accounts. 99: 391-403. DOI: 10.1007/S002140050353 |
0.789 |
|
| 1998 |
Fonseca Guerra C, Snijders JG, te Velde G, Baerends EJ. Towards an order- Theoretical Chemistry Accounts. 99: 391. DOI: 10.1007/S002140050021 |
0.531 |
|
| 1998 |
Nieuwenhuizen PJ, Ehlers AW, Hofstraat JW, Janse SR, Nielen MWF, Reedijk J, Baerends E. The First Theoretical and Experimental Proof of Polythiocarbamatozinc(II) Complexes, Catalysts for Sulfur Vulcanization Chemistry - a European Journal. 4: 1816-1821. DOI: 10.1002/(Sici)1521-3765(19980904)4:9<1816::Aid-Chem1816>3.0.Co;2-Z |
0.532 |
|
| 1998 |
Ehlers AW, Baerends EJ, Bickelhaupt FM, Radius U. Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH2, BN(CH3)2, and BO− in Mono- and Binuclear First-Row Transition Metal Complexes Chemistry - a European Journal. 4: 210-221. DOI: 10.1002/(Sici)1521-3765(19980210)4:2<210::Aid-Chem210>3.0.Co;2-T |
0.663 |
|
| 1997 |
Wilms MP, Baerends EJ, Rosa A, Stufkens DJ. Density Functional Study of the Primary Photoprocesses of Manganese Pentacarbonyl Chloride (MnCl(CO)(5)). Inorganic Chemistry. 36: 1541-1551. PMID 11669741 DOI: 10.1021/Ic960688+ |
0.384 |
|
| 1997 |
Kroes GJ, Baerends EJ, Mowrey RC. Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (v=0,j=0)H2on Cu(100) Physical Review Letters. 78: 3583-3586. DOI: 10.1103/Physrevlett.78.3583 |
0.325 |
|
| 1997 |
Gisbergen SJAv, Snijders JG, Baerends EJ. Time-dependent density functional result for the dynamic hyperpolarizabilities of C60. Physical Review Letters. 78: 3097-3100. DOI: 10.1103/Physrevlett.78.3097 |
0.366 |
|
| 1997 |
Philipsen PHT, Lenthe Ev, Snijders JG, Baerends EJ. Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation Physical Review B. 56: 13556-13562. DOI: 10.1103/Physrevb.56.13556 |
0.351 |
|
| 1997 |
Kroes GJ, Baerends EJ, Mowrey RC. Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100) Journal of Chemical Physics. 107: 3309-3323. DOI: 10.1063/1.474682 |
0.341 |
|
| 1997 |
Osinga VP, Van Gisbergen SJA, Snijders JG, Baerends EJ. Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules Journal of Chemical Physics. 106: 5091-5101. DOI: 10.1063/1.473555 |
0.649 |
|
| 1997 |
Ehlers AW, Frenking G, Baerends EJ. Structure and Bonding of the Noble Gas−Metal Carbonyl Complexes M(CO)5−Ng (M = Cr, Mo, W and Ng = Ar, Kr, Xe) Organometallics. 16: 4896-4902. DOI: 10.1021/Om9704962 |
0.613 |
|
| 1997 |
Aarnts MP, Stufkens DJ, Solà M, Baerends EJ. The coordinative behaviour of the -CNCN ligand. An experimental and density functional study of spectroscopic properties and bonding in the Cr(CO)5CNCN complex. Organometallics. 16: 2254-2262. DOI: 10.1021/Om960921B |
0.656 |
|
| 1997 |
Aarnts MP, Wilms MP, Stufkens DJ, Baerends EJ, Vl?ek A. σ-π* electronic transition of the Di- and trinuclear complexes Ru(E)(E′)(CO)2(iPr-DAB): Resonance Raman, electronic absorption, emission, and density functional study (E = Me, SnPh3, M(CO)5; E′ = M(CO)5; M = Mn, Re; iPr-DAB = N,N′-diisopropyl-1,4-diaza-1,3-butadiene) Organometallics. 16: 2055-2062. DOI: 10.1021/Om9608667 |
0.302 |
|
| 1997 |
Baerends EJ, Gritsenko OV. A Quantum Chemical View of Density Functional Theory Journal of Physical Chemistry A. 101: 5383-5403. DOI: 10.1021/Jp9703768 |
0.393 |
|
| 1997 |
Ehlers AW, Ruiz-Morales Y, Baerends EJ, Ziegler T. Dissociation Energies, Vibrational Frequencies, and13C NMR Chemical Shifts of the 18-Electron Species [M(CO)6]n(M = Hf−Ir, Mo, Tc, Ru, Cr, Mn, Fe). A Density Functional Study Inorganic Chemistry. 36: 5031-5036. DOI: 10.1021/Ic970223Z |
0.71 |
|
| 1997 |
Baerends E, Branchadell V, Sodupe M. Atomic reference energies for density functional calculations Chemical Physics Letters. 265: 481-489. DOI: 10.1016/S0009-2614(96)01449-2 |
0.396 |
|
| 1997 |
Gritsenko OV, Baerends EJ. Electron correlation effects on the shape of the kohn-Sham molecular orbital. Theoretical Chemistry Accounts. 96: 44-50. DOI: 10.1007/S002140050202 |
0.412 |
|
| 1997 |
Gritsenko OV, Leeuwen RV, Baerends EJ. Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential International Journal of Quantum Chemistry. 61: 231-243. DOI: 10.1002/(Sici)1097-461X(1997)61:2<231::Aid-Qua5>3.0.Co;2-X |
0.329 |
|
| 1996 |
Aarnts MP, Wilms MP, Peelen K, Fraanje J, Goubitz K, Hartl F, Stufkens DJ, Baerends EJ, Vlcek A. Bonding Properties of a Novel Inorganometallic Complex, Ru(SnPh(3))(2)(CO)(2)(iPr-DAB) (iPr-DAB = N,N'-Diisopropyl-1,4-diaza-1,3-butadiene), and its Stable Radical-Anion, Studied by UV-Vis, IR, and EPR Spectroscopy, (Spectro-) Electrochemistry, and Density Functional Calculations. Inorganic Chemistry. 35: 5468-5477. PMID 11666732 DOI: 10.1021/Ic960042H |
0.365 |
|
| 1996 |
Philipsen PH, Baerends EJ. Cohesive energy of 3d transition metals: Density functional theory atomic and bulk calculations. Physical Review. B, Condensed Matter. 54: 5326-5333. PMID 9986490 DOI: 10.1103/Physrevb.54.5326 |
0.409 |
|
| 1996 |
Gritsenko OV, Baerends EJ. Effect of molecular dissociation on the exchange-correlation Kohn-Sham potential. Physical Review. A. 54: 1957-1972. PMID 9913684 DOI: 10.1103/Physreva.54.1957 |
0.368 |
|
| 1996 |
Van Lenthe E, Snijders JG, Baerends EJ. The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules Journal of Chemical Physics. 105: 6505-6516. DOI: 10.1063/1.472460 |
0.646 |
|
| 1996 |
Van Gisbergen SJA, Osinga VP, Gritsenko OV, Van Leeuwen R, Snijders JG, Baerends EJ. Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior Journal of Chemical Physics. 105: 3142-3151. DOI: 10.1063/1.472182 |
0.636 |
|
| 1996 |
Lenthe Ev, Baerends EJ, Snijders JG. Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only Journal of Chemical Physics. 105: 2373-2377. DOI: 10.1063/1.472104 |
0.304 |
|
| 1996 |
Gritsenko OV, Leeuwen Rv, Baerends EJ. Molecular exchange‐correlation Kohn–Sham potential and energy density from ab initio first‐ and second‐order density matrices: Examples for XH (X=Li, B, F) The Journal of Chemical Physics. 104: 8535-8545. DOI: 10.1063/1.471602 |
0.416 |
|
| 1996 |
Bickelhaupt FM, van Eikema Hommes NJR, Fonseca Guerra C, Baerends EJ. The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4) Organometallics. 15: 2923-2931. DOI: 10.1021/Om950966X |
0.654 |
|
| 1996 |
Rosa A, Ricciardi G, Baerends EJ, Stufkens DJ. Metal-to-Ligand Charge Transfer (MLCT) photochemistry of fac-Mn(Cl)(CO)3(H-DAB): A density functional study Journal of Physical Chemistry. 100: 15346-15357. DOI: 10.1021/Jp9604251 |
0.385 |
|
| 1996 |
Bickelhaupt FM, Buisman GJH, De Koning LJ, Nibbering NMM, Baerends EJ. Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double-, and Triple-Well E1cb MechanismsJ.Am.Chem.Soc.1995,117, 9889−9899 Journal of the American Chemical Society. 118: 1579-1579. DOI: 10.1021/Ja955037B |
0.552 |
|
| 1996 |
Belanzoni P, Re N, Rosi M, Sgamellotti A, Baerends EJ, Floriani C. Electronic Structure, Heisenberg Coupling Constants, and Metal−Metal Bond in Dimeric Iron(II) Organometallics with the Metal Centers at Variable Distances: A Density Functional Approach Inorganic Chemistry. 35: 7776-7785. DOI: 10.1021/Ic9507676 |
0.362 |
|
| 1996 |
Rosa A, Ricciardi G, Baerends EJ, Stufkens DJ. Density Functional Study of the Photodissociation of Mn2(CO)10 Inorganic Chemistry. 35: 2886-2897. DOI: 10.1021/Ic950518H |
0.394 |
|
| 1996 |
Gisbergen SJAv, Snijders JG, Baerends EJ. Application Of Time-Dependent Density Functional Response Theory To Raman Scattering Chemical Physics Letters. 259: 599-604. DOI: 10.1016/0009-2614(96)00858-5 |
0.389 |
|
| 1996 |
Belanzoni P, Rosi M, Sgamellotti A, Baerends EJ, Floriani C. On the electronic structure and bonding of the polynuclear aryl derivatives of the group IB metals Cu5(C6H5)5, Ag4(C6H5)4 and Au5(C6H5)5 by density functional theory Chemical Physics Letters. 257: 41-48. DOI: 10.1016/0009-2614(96)00532-5 |
0.341 |
|
| 1996 |
Leeuwen Rv, Gritsenko OV, Baerends EJ. Analysis and modelling of atomic and molecular kohn-sham potentials Topics in Current Chemistry. 180: 107-167. DOI: 10.1007/3-540-61091-X_4 |
0.392 |
|
| 1996 |
Bickelhaupt FM, Baerends EJ, Nibbering NMM. The effect of microsolvation on E2 and SN2 reactions: Theoretical study of the model system F- + C2H 5F + nHF Chemistry - a European Journal. 2: 196-207. DOI: 10.1002/Chem.19960020212 |
0.619 |
|
| 1996 |
Gritsenko OV, Van Leeuwen R, Baerends EJ. On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy International Journal of Quantum Chemistry. 60: 1375-1384. DOI: 10.1002/(Sici)1097-461X(1996)60:7<1375::Aid-Qua19>3.0.Co;2-3 |
0.431 |
|
| 1996 |
Lenthe Ev, Leeuwen Rv, Baerends EJ, Snijders JG. Relativistic regular two-component Hamiltonians. International Journal of Quantum Chemistry. 57: 281-293. DOI: 10.1002/(Sici)1097-461X(1996)57:3<281::Aid-Qua2>3.0.Co;2-U |
0.335 |
|
| 1996 |
Gritsenko OV, Leeuwen Rv, Baerends EJ. Structure of the optimized effective Kohn-Sham exchange potential and its gradient approximations. International Journal of Quantum Chemistry. 57: 17-33. DOI: 10.1002/(Sici)1097-461X(1996)57:1<17::Aid-Qua3>3.0.Co;2-1 |
0.323 |
|
| 1995 |
Gritsenko OV, van Leeuwen R, Baerends EJ. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density. Physical Review. A. 52: 1870-1874. PMID 9912445 DOI: 10.1103/Physreva.52.1870 |
0.405 |
|
| 1995 |
Gritsenko O, van Leeuwen R, van Lenthe E, Baerends EJ. Self-consistent approximation to the Kohn-Sham exchange potential. Physical Review. A. 51: 1944-1954. PMID 9911804 DOI: 10.1103/Physreva.51.1944 |
0.387 |
|
| 1995 |
van Leeuwen R, Baerends EJ. Energy expressions in density-functional theory using line integrals. Physical Review. A. 51: 170-178. PMID 9911569 DOI: 10.1103/Physreva.51.170 |
0.373 |
|
| 1995 |
Forni A, Wiesenekker G, Baerends EJ, Tantardini GF. A dynamical study of the chemisorption of molecular hydrogen on the Cu(111) surface Journal of Physics: Condensed Matter. 7: 7195-7207. DOI: 10.1088/0953-8984/7/36/009 |
0.34 |
|
| 1995 |
Van Gisbergen SJA, Snijders JG, Baerends EJ. A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules The Journal of Chemical Physics. 103: 9347-9354. DOI: 10.1063/1.469994 |
0.669 |
|
| 1995 |
Süle P, Gritsenko OV, Nagy Á, Baerends EJ. Correlation energy density from ab initio first‐ and second‐order density matrices: A benchmark for approximate functionals The Journal of Chemical Physics. 103: 10085-10094. DOI: 10.1063/1.469911 |
0.38 |
|
| 1995 |
Doublet ML, Kroes GJ, Baerends EJ, Rosa A. H2O photodissociation dynamics based on potential energy surfaces from density functional calculations The Journal of Chemical Physics. 103: 2538-2547. DOI: 10.1063/1.469675 |
0.399 |
|
| 1995 |
Sadlej AJ, Snijders JG, Lenthe Ev, Baerends EJ. Four component regular relativistic Hamiltonians and the perturbational treatment of Dirac’s equation Journal of Chemical Physics. 102: 1758-1766. DOI: 10.1063/1.468703 |
0.367 |
|
| 1995 |
Bickelhaupt FM, Buisman GJH, de Koning LJ, Nibbering NMM, Baerends EJ. Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double-, and Triple-Well E1cb Mechanisms Journal of the American Chemical Society. 117: 9889-9899. DOI: 10.1021/JA00144A015 |
0.509 |
|
| 1995 |
Rosa A, Ricciardi G, Baerends EJ, Stufkens DJ. Density functional study of ground and excited states of Mn2(CO)10 Inorganic Chemistry. 34: 3425-3432. DOI: 10.1021/Ic00117A009 |
0.318 |
|
| 1995 |
Wezenbeek EM, Baerends EJ, Ziegler T. Theoretical Study of the Relativistic Effects on the Bonds between HfCl3 and H and between ThCl3 and H Inorganic Chemistry. 34: 238-246. DOI: 10.1021/Ic00105A039 |
0.588 |
|
| 1995 |
Faas S, Snijders JG, van Lenthe JH, van Lenthe E, Baerends EJ. The ZORA formalism applied to the Dirac-Fock equation Chemical Physics Letters. 246: 632-640. DOI: 10.1016/0009-2614(95)01156-0 |
0.638 |
|
| 1995 |
van Lenthe E, Baerends EJ, Snijders JG. Solving the Dirac equation, using the large component only, in a Dirac-type Slater orbital basis set Chemical Physics Letters. 236: 235-241. DOI: 10.1016/0009-2614(95)00177-6 |
0.609 |
|
| 1995 |
Leeuwen R, Gritsenko O, Baerends EJ. Step structure in the atomic Kohn-Sham potential Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 33: 229-238. DOI: 10.1007/Bf01437503 |
0.383 |
|
| 1994 |
Kirchner EJJ, Kleyn AW, Baerends EJ. A comparative study of Ar/Ag(111) potentials The Journal of Chemical Physics. 101: 9155-9163. DOI: 10.1063/1.468045 |
0.331 |
|
| 1994 |
Gritsenko O, van Leeuwen R, Baerends EJ. Analysis of electron interaction and atomic shell structure in terms of local potentials The Journal of Chemical Physics. 101: 8955-8963. DOI: 10.1063/1.468024 |
0.37 |
|
| 1994 |
Lenthe Ev, Baerends EJ, Snijders JG. Relativistic total energy using regular approximations Journal of Chemical Physics. 101: 9783-9792. DOI: 10.1063/1.467943 |
0.4 |
|
| 1994 |
Leeuwen Rv, Lenthe Ev, Baerends EJ, Snijders JG. Exact Solutions Of Regular Approximate Relativistic Wave Equations For Hydrogen-Like Atoms Journal of Chemical Physics. 101: 1272-1281. DOI: 10.1063/1.467819 |
0.319 |
|
| 1994 |
Rosa A, Baerends EJ. Metal-Macrocycle Interaction in Phthalocyanines: Density Functional Calculations of Ground and Excited States Inorganic Chemistry. 33: 584-595. DOI: 10.1021/Ic00081A029 |
0.369 |
|
| 1994 |
Kirchner E, Baerends E. A theoretical study of oxygen adsorption on Ge(001) Surface Science. 311: 126-138. DOI: 10.1016/0039-6028(94)90484-7 |
0.348 |
|
| 1994 |
Forni A, Wiesenekker G, Baerends EJ, Tantardini GF. The chemisorption of hydrogen on Cu(111): A dynamical study International Journal of Quantum Chemistry. 52: 1067-1080. DOI: 10.1002/Qua.560520431 |
0.341 |
|
| 1994 |
Leeuwen RV, Baerends EJ. An analysis of nonlocal density functionals in chemical bonding International Journal of Quantum Chemistry. 52: 711-730. DOI: 10.1002/Qua.560520405 |
0.421 |
|
| 1993 |
Lenthe Ev, Baerends EJ, Snijders JG. Relativistic regular two‐component Hamiltonians Journal of Chemical Physics. 99: 4597-4610. DOI: 10.1063/1.466059 |
0.356 |
|
| 1993 |
Bickelhaupt FM, Baerends EJ, Nibbering NMM, Ziegler T. Theoretical investigation on base-induced 1,2-eliminations in the model system fluoride ion + fluoroethane. The role of the base as a catalyst Journal of the American Chemical Society. 115: 9160-9173. DOI: 10.1021/Ja00073A035 |
0.564 |
|
| 1993 |
Rosa A, Baerends EJ. Porphyrin vs phthalocyanine metallomacrocycles based one-dimensional "molecular metals". Insights from density functional calculations Inorganic Chemistry. 32: 5637-5639. DOI: 10.1021/Ic00076A037 |
0.371 |
|
| 1993 |
te Velde G, Baerends E. Slab versus cluster approach for chemisorption studies. CO on Cu (100) Chemical Physics. 177: 399-406. DOI: 10.1016/0301-0104(93)80021-Z |
0.355 |
|
| 1992 |
Kirchner EJJ, Baerends EJ, van Slooten U, Kleyn AW. Relativistic effect on the interatomic platinum–oxygen potential and its consequences in high energy O2/Pt(111) scattering The Journal of Chemical Physics. 97: 3821-3830. DOI: 10.1063/1.462964 |
0.35 |
|
| 1992 |
Schmitt EA, Noodleman L, Baerends EJ, Hendrickson DN. LCAO X.alpha. calculation of the magnetic exchange interactions in a manganese MnIVMn3III cubane complex: relevance to the water oxidation center of photosystem II Journal of the American Chemical Society. 114: 6109-6119. DOI: 10.1021/Ja00041A032 |
0.347 |
|
| 1992 |
Bickelhaupt FM, Nibbering NMM, Van Wezenbeek EM, Baerends EJ. Central bond in the three CN.cntdot.dimers NC-CN, CN-CN and CN-NC: electron pair bonding and Pauli repulsion effects The Journal of Physical Chemistry. 96: 4864-4873. DOI: 10.1021/J100191A027 |
0.631 |
|
| 1992 |
Rosa A, Baerends EJ. Origin and relevance of the staggering in one-dimensional molecular metals. A density functional study of metallophthalocyanine model dimers Inorganic Chemistry. 31: 4717-4726. DOI: 10.1021/Ic00049A002 |
0.385 |
|
| 1991 |
te Velde G, Baerends EJ. Precise density-functional method for periodic structures. Physical Review. B, Condensed Matter. 44: 7888-7903. PMID 9998719 DOI: 10.1103/Physrevb.44.7888 |
0.306 |
|
| 1991 |
Matthias Bickelhaupt F, Fokkens RH, De Koning LJ, Nibbering NM, Baerends EJ, Goede SJ, Bickelhaupt F. Isolated excited electronic states in the unimolecular gas-phase ion dissociation processes of the radical cations of isocyanogen and cyanogen International Journal of Mass Spectrometry and Ion Processes. 103: 157-168. DOI: 10.1016/0168-1176(91)80086-3 |
0.757 |
|
| 1991 |
van Wezenbeek EM, Baerends EJ, Snijders JG. Relativistic bond lengthening of UO2 2+ and UO2 Theoretica Chimica Acta. 81: 139-155. DOI: 10.1007/BF01126676 |
0.566 |
|
| 1991 |
Buijse MA, Baerends EJ. Orbital localization in transition metal molecules Theoretical Chemistry Accounts. 79: 389-401. DOI: 10.1007/Bf01112566 |
0.396 |
|
| 1990 |
Baerends EJ, Schwarz WHE, Schwerdtfeger P, Snijders JG. Relativistic atomic orbital contractions and expansions: Magnitudes and explanations Journal of Physics B: Atomic, Molecular and Optical Physics. 23: 3225-3240. DOI: 10.1088/0953-4075/23/19/010 |
0.616 |
|
| 1990 |
Buijse MA, Baerends EJ. Analysis of nondynamical correlation in the metal–ligand bond. Pauli repulsion and orbital localization in MnO−4 Journal of Chemical Physics. 93: 4129-4141. DOI: 10.1063/1.458746 |
0.392 |
|
| 1990 |
De Kock RL, Peterson MA, Timmer LK, Baerends EJ, Vernooijs P. A theoretical study of the linear versus bent geometry for several MX2 molecules: MgF2, CaH2, CaF2, CeO2 and YbCl2 Polyhedron. 9: 1919-1934. DOI: 10.1016/S0277-5387(00)84004-8 |
0.415 |
|
| 1990 |
Hoek PJVd, Baerends EJ. Chemical bonding at metal-semiconductor interfaces Applied Surface Science. 41: 236-240. DOI: 10.1016/0169-4332(89)90063-9 |
0.328 |
|
| 1989 |
Buijse MA, Baerends EJ, Snijders JG. Analysis of correlation in terms of exact local potentials: Applications to two-electron systems. Physical Review. A. 40: 4190-4202. PMID 9902656 DOI: 10.1103/Physreva.40.4190 |
0.645 |
|
| 1989 |
Schwarz WHE, Van Wezenbeek EM, Baerends EJ, Snijders JG. The origin of relativistic effects of atomic orbitals Journal of Physics B: Atomic, Molecular and Optical Physics. 22: 1515-1530. DOI: 10.1088/0953-4075/22/10/008 |
0.637 |
|
| 1989 |
Ziegler T, Nagle JK, Snijders JG, Baerends EJ. Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects Journal of the American Chemical Society. 111: 5631-5635. DOI: 10.1021/Ja00197A020 |
0.707 |
|
| 1989 |
Versluis L, Ziegler T, Baerends EJ, Ravenek W. Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory Journal of the American Chemical Society. 111: 2018-2025. DOI: 10.1021/Ja00188A011 |
0.583 |
|
| 1989 |
Ziegler T, Tschinke V, Baerends EJ, Snijders JG, Ravenek W. Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach Journal of Physical Chemistry. 93: 3050-3056. DOI: 10.1021/J100345A036 |
0.745 |
|
| 1989 |
Servaas PC, Stufkens DJ, Oskam A, Vernooijs P, Baerends EJ, De Ridder DJA, Stam CH. Structural, spectroscopic and theoretical studies of novel d6 fac-bromotricarbonyl(dithiooxamide)rhenium complexes Inorganic Chemistry. 28: 4104-4113. DOI: 10.1021/Ic00321A014 |
0.331 |
|
| 1989 |
Van Den Hoek P, Baerends E. Chemisorption and dissociation of O2 on Ag(110) Surface Science Letters. 221: L791-L799. DOI: 10.1016/0167-2584(89)90643-9 |
0.389 |
|
| 1988 |
Holleboom LJ, Snijders JG, Baerends EJ, Buijse MA. A correlation potential for molecular systems from the single particle Green’s function Journal of Chemical Physics. 89: 3638-3653. DOI: 10.1063/1.454884 |
0.357 |
|
| 1988 |
Ziegler T, Cheng W, Baerends EJ, Ravenek W. Theoretical study on the difference in the relative strengths of metal-hydrogen and metal-methyl bonds in complexes of early transition metals and complexes of middle to late transition metals Inorganic Chemistry. 27: 3458-3464. DOI: 10.1021/Ic00293A007 |
0.558 |
|
| 1988 |
Ziegler T, Tschinke V, Versluis L, Baerends EJ, Ravenek W. A theoretical study of metal—ligand bond strengths (ML: L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN and H) in the early transition metal systems Cl3ML (M = Ti, Zr and Hf) and late transition metal systems LCo(CO)4 Polyhedron. 7: 1625-1637. DOI: 10.1016/S0277-5387(00)81788-X |
0.62 |
|
| 1988 |
Boerrigter PM, Baerends EJ, Snijders JG. A relativistic lcao hartree-fock-slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U, Np AND Pu Chemical Physics. 122: 357-374. DOI: 10.1016/0301-0104(88)80018-1 |
0.632 |
|
| 1988 |
Fan L, Versluis L, Ziegler T, Baerends EJ, Ravenek W. Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method International Journal of Quantum Chemistry. 34: 173-181. DOI: 10.1002/Qua.560340821 |
0.583 |
|
| 1988 |
Holleboom LJ, Snijders JG, Baerends EJ. Natural energy orbitals and the one-particle Green's function International Journal of Quantum Chemistry. 34: 289-300. DOI: 10.1002/Qua.560340310 |
0.635 |
|
| 1985 |
Rozendaal A, Baerends E. A momentum-space view of the chemical bond. I. The first-row Homonuclear diatomics Chemical Physics. 95: 57-91. DOI: 10.1016/0301-0104(85)80150-6 |
0.423 |
|
| 1985 |
Baerends EJ, Vernooijs P, Rozendaal A, Boerrigter PM, Krijn M, Feil D, Sundholm D. Basis set effects on the electron density and spectroscopic properties of CO Journal of Molecular Structure: Theochem. 133: 147-159. DOI: 10.1016/0166-1280(85)85013-2 |
0.338 |
|
| 1984 |
Noodleman L, Baerends EJ. Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory Journal of the American Chemical Society. 106: 2316-2327. DOI: 10.1021/Ja00320A017 |
0.324 |
|
| 1984 |
Dekock RL, Baerends EJ, Boerrigter PM, Snijders JG. On the nature of the first excited states of the uranyl ion Chemical Physics Letters. 105: 308-316. DOI: 10.1016/0009-2614(84)85036-8 |
0.619 |
|
| 1981 |
Ziegler T, Snijders JG, Baerends EJ. Relativistic effects on bonding The Journal of Chemical Physics. 74: 1271-1285. DOI: 10.1063/1.441187 |
0.745 |
|
| 1981 |
Snijders JG, Vernooijs P, Baerends EJ. Roothaan-Hartree-Fock-Slater atomic wave functions. Single-zeta, double-zeta, and extended Slater-type basis sets for 87Fr-103Lr Atomic Data and Nuclear Data Tables. 26: 483-509. DOI: 10.1016/0092-640X(81)90004-8 |
0.536 |
|
| 1980 |
Heijser W, Baerends EJ, Ros P. Electronic structure of binuclear metal carbonyl complexes Faraday Symposia of the Chemical Society. 14: 211. DOI: 10.1039/Fs9801400211 |
0.405 |
|
| 1980 |
Geurts PJM, Gosselink JW, Van Der Avoird A, Baerends EJ, Snijders JG. Hartree-fock-slater-LCAO calculations on [Fe4S4(SH)4]0, 2-,3-: a model for the 4-Fe active site in high potential iron protein and ferredoxin Chemical Physics. 46: 133-148. DOI: 10.1016/0301-0104(80)85090-7 |
0.623 |
|
| 1980 |
Heijser W, Baerends E, Ros P. Basis-set effects in the quantum-mechanical description of transition-metal complexes Journal of Molecular Structure. 63: 109-120. DOI: 10.1016/0022-2860(80)85315-4 |
0.406 |
|
| 1980 |
Ziegler T, Snijders J, Baerends E. On the origin of relativistic bond contraction Chemical Physics Letters. 75: 1-4. DOI: 10.1016/0009-2614(80)80451-9 |
0.682 |
|
| 1979 |
Snijders JG, Baerends EJ, Ros P. A perturbation theory approach to relativistic calculations II. molecules Molecular Physics. 38: 1909-1929. DOI: 10.1080/00268977900102941 |
0.625 |
|
| 1978 |
Snijders JG, Baerends EJ. A perturbation theory approach to relativistic calculations: I. Atoms Molecular Physics. 36: 1789-1804. DOI: 10.1080/00268977800102771 |
0.633 |
|
| 1977 |
Snijders JG, Baerends EJ. A non-parametrized pseudopotential scheme adapted to the hartree-fock-slater model Molecular Physics. 33: 1651-1662. DOI: 10.1080/00268977700101371 |
0.588 |
|
| 1977 |
Seth A, Baerends EJ. H-bond contribution to the Compton profile of water Chemical Physics Letters. 52: 248-251. DOI: 10.1016/0009-2614(77)80534-4 |
0.335 |
|
| 1977 |
Ziegler T, Rauk A, Baerends EJ. On the calculation of multiplet energies by the hartree-fock-slater method Theoretica Chimica Acta. 43: 261-271. DOI: 10.1007/Bf00551551 |
0.684 |
|
| 1976 |
Ziegler T, Rauk A, Baerends EJ. The electronic structures of tetrahedral oxo-complexes. The nature of the "charge transfer" transitions Chemical Physics. 16: 209-217. DOI: 10.1016/0301-0104(76)80056-0 |
0.66 |
|
| 1975 |
de With G, Feil D, Baerends EJ. Charge distribution in the nitrate ion Chemical Physics Letters. 34: 497-499. DOI: 10.1016/0009-2614(75)85548-5 |
0.336 |
|
| 1973 |
Baerends E, Ros P. Level ordering in ferrocence. A comparision between the hartree-fock-slater and hartree-fock models Chemical Physics Letters. 23: 391-393. DOI: 10.1016/0009-2614(73)85105-X |
0.377 |
|
| Show low-probability matches. |
