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1

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

Baerends, Evert Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.99 MB

english, 2017

2

Analysis of electron interaction and atomic shell structure in terms of local potentials

Gritsenko, Oleg, van Leeuwen, Robert, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 817 KB

english, 1994

3

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

F. Matthias Bickelhaupt, Evert Jan Baerends

Journal:

Angewandte Chemie International Edition

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

4

Fenton-Like Chemistry in Water: Oxidation Catalysis by Fe(III) and H2O2.

Bernd Ensing, Francesco Buda, Evert Jan Baerends

Journal:

Year:

2003

File:

PDF, 56 KB

2003

5

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, F. Matthias Bickelhaupt

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 268 KB

english, 2004

6

Even-tempered slater-type orbitals revisited: From hydrogen to krypton

Delano P. Chong, Erik Van Lenthe, Stan Van Gisbergen, Evert Jan Baerends

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 88 KB

english, 2004

7

Electron pair density in the lowest 1Σ[sub u][sup +] and 1Σ[sub g][sup +] states of H2

Wang, Jian, Kim, Kwang S., Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.12 MB

english, 2011

8

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes

Neugebauer, Johannes, Baerends, Evert Jan, Efremov, Evtim V., Ariese, Freek, Gooijer, Cees

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 222 KB

english, 2005

9

Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations

Gritsenko, Oleg, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 360 KB

english, 2004

10

Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane

Gori-Giorgi, Paola, Gál, Tamás, Baerends, Evert Jan

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 886 KB

english, 2016

11

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

Baerends, Evert Jan, Gritsenko, Oleg

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 317 KB

english, 2016

12

Density functional approximations for orbital energies and total energies of molecules and solids

Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 562 KB

english, 2018

13

Structure of the optimized effective Kohn—Sham exchange potential and its gradient approximations

Oleg Gritsenko, Robert van Leeuwen, Evert Jan Baerends

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 880 KB

english, 1996

14

On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy

Oleg V. Gritsenko, Robert Van Leeuwen, Evert Jan Baerends

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 733 KB

english, 1996

15

Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential

Oleg V. Gritsenko, Robert Van Leeuwen, Evert Jan Baerends

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 232 KB

english, 1997

16

M8(μ8-E′)(μ4-E)6L8 Species Centered and Hexacapped by Main-Group Atoms

Régis Gautier, François Ogliaro, Jean-François Halet, Jean-Yves Saillard, Evert Jan Baerends

Journal:

European Journal of Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 322 KB

english, 1999

17

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

Andreas W. Ehlers, Evert Jan Baerends, F. Matthias Bickelhaupt, Udo Radius

Journal:

Chemistry - A European Journal

Year:

1998

Language:

english

File:

PDF, 209 KB

english, 1998

18

The First Theoretical and Experimental Proof of Polythiocarbamatozinc(II) Complexes, Catalysts for Sulfur Vulcanization

Peter J. Nieuwenhuizen, Andreas W. Ehlers, Johannes W. Hofstraat, Sander R. Janse, Michel W. F. Nielen, Jan Reedijk, Evert-Jan Baerends

Journal:

Chemistry - A European Journal

Year:

1998

Language:

english

File:

PDF, 163 KB

english, 1998

19

The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

Célia Fonseca Guerra, F. Matthias Bickelhaupt, Jaap G. Snijders, Evert Jan Baerends

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 355 KB

english, 1999

20

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

Bernd Ensing, Francesco Buda, Peter Blöchl, Evert J. Baerends

Journal:

Angewandte Chemie

Year:

2001

Language:

english

File:

PDF, 77 KB

english, 2001

21

DFT Study of the Active Intermediate in the Fenton Reaction

Francesco Buda, Bernd Ensing, Michiel C. M. Gribnau, Evert Jan Baerends

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 187 KB

english, 2001

22

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

Bernd Ensing, Francesco Buda, Peter Blöchl, Evert J. Baerends

Journal:

Angewandte Chemie International Edition

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

23

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

F. Matthias Bickelhaupt, Evert Jan Baerends

Journal:

Angewandte Chemie

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

24

The Effect of Microsolvation on E2 and SN2 Reactions: Theoretical Study of the Model System F− + C2H5F + nHF

Dr. F. Matthias Bickelhaupt, Prof. Dr. Evert Jan Baerends, Prof. Dr. Nico M. M. Anibbering

Journal:

Chemistry - A European Journal

Year:

1996

Language:

english

File:

PDF, 1.29 MB

english, 1996

25

A Combined Spectroscopic, Photophysical and Theoretical (DFT) Study of the Electronically Excited Inorganometallic Complexes [Ru(E)(E′)(CO)2(iPr–DAB)] (ECl, Me, SnPh3, PbPh3; E′GePh3, SnR3, PbR3 (RMe, Ph); iPr–DAB=N,N'-diisopropyl-1,4-diaza-1,3-butadiene): Evidence of an Exceptionally Long-Lived 3σπ* Excited State for [Ru(SnPh3)2(CO)2(iPr–DAB)]

Maxim P. Aarnts, Derk J. Stufkens, Maikel P. Wilms, Evert Jan Baerends, Antonín Vlček Jr., Ian P. Clark, Michael W. George, James J. Turner

Journal:

Chemistry - A European Journal

Year:

1996

Language:

english

File:

PDF, 1.13 MB

english, 1996

26

O2 Evolution in the Fenton Reaction

Francesco Buda, Bernd Ensing, Michiel C. M. Gribnau, Evert Jan Baerends

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 211 KB

english, 2003

27

ChemInform Abstract: The d0, d1 and d2 Configurations in Known and Unknown Tetrathiometal Compounds MS4n- (M: Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study.

Stanislav Zalis, Hermann Stoll, Evert Jan Baerends, Wolfgang Kaim

Journal:

Year:

2000

File:

PDF, 33 KB

2000

28

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)

F. Matthias Bickelhaupt, Roger L. DeKock, Evert Jan Baerends

Journal:

Year:

2002

File:

PDF, 29 KB

2002

29

O2 Evolution in the Fenton Reaction.

Francesco Buda, Bernd Ensing, Michiel C. M. Gribnau, Evert Jan Baerends

Journal:

Year:

2003

File:

PDF, 51 KB

2003

30

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

Valentin Paul Nicu, Elke Debie, Wouter Herrebout, Benjamin Van der Veken, Patrick Bultinck, Evert Jan Baerends

Journal:

Year:

2009

Language:

english

File:

PDF, 555 KB

english, 2009

31

Hydrogen Bonding in Mimics of Watson–Crick Base Pairs Involving CH Proton Donor and F Proton Acceptor Groups: A Theoretical Study

Célia Fonseca Guerra, F. Matthias Bickelhaupt, Evert Jan Baerends

Journal:

Year:

2004

Language:

english

File:

PDF, 186 KB

english, 2004

32

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

Sílvia Osuna, Marcel Swart, Evert Jan Baerends, F. Matthias Bickelhaupt, Miquel Solà

Journal:

Year:

2009

Language:

english

File:

PDF, 305 KB

english, 2009

33

Strongly Nucleophilic RhI Centre in Square-Planar Complexes with Terdentate (κ3) 2,2′:6′,2′′-Terpyridine Ligands: Crystallographic, Electrochemical and Density Functional Theoretical Studies

Boke C. de Pater, Hans-Werner Frühauf, Kees Vrieze, René de Gelder, Evert J. Baerends, Drew McCormack, Martin Lutz, Anthony L. Spek, František Hartl

Journal:

European Journal of Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 233 KB

english, 2004

34

A Square-Planar Nickel(II) Monoradical Complex with a Bis(salicylidene)diamine Ligand

Laurent Benisvy, Ramu Kannappan, Yu-Fei Song, Sergey Milikisyants, Martina Huber, Ilpo Mutikainen, Urho Turpeinen, Patrick Gamez, Leonardo Bernasconi, Evert Jan Baerends, František Hartl, Jan Reedijk

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 160 KB

english, 2007

35

The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation

Leonardo Bernasconi, Manuel J. Louwerse, Evert Jan Baerends

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 248 KB

english, 2007

36

Influence of the Copper Coordination Geometry on the DNA Cleavage Activity of Clip-Phen Complexes Studied by DFT

Paul de Hoog, Manuel J. Louwerse, Patrick Gamez, Marguerite Pitié, Evert Jan Baerends, Bernard Meunier, Jan Reedijk

Journal:

European Journal of Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 289 KB

english, 2008

37

The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2+

Leonardo Bernasconi, Evert Jan Baerends

Journal:

European Journal of Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 379 KB

english, 2008

38

STO and GTO field-induced polarization functions for H to Kr

Delano P. Chong, Myrta Grüning, Evert Jan Baerends

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

39

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

Xiao Wei Sheng, Lukasz Mentel, Oleg V. Gritsenko, Evert Jan Baerends

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 820 KB

english, 2011

40

On the nature of the first excited states of the uranyl ion

Roger L. Dekock, Evert Jan Baerends, Paul M. Boerrigter, Jaap G. Snijders

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 679 KB

english, 1984

41

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

Paola Belanzoni, Marzio Rosi, Antonio Sgamellotti, Evert Jan Baerends, Carlo Floriani

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 608 KB

english, 1996

42

A new model for the agonistic binding site on the histamine H2-receptor: The catalytic triad in serine proteases as a model for the binding site of

Paul H.J. Nederkoorn, Pieter Vernooijs, Gabrielle M.Donné-Op den Kelder, Evert J. Baerends, Hendrik Timmerman

Journal:

Journal of Molecular Graphics

Year:

1994

Language:

english

File:

PDF, 1.53 MB

english, 1994

43

Ab initio molecular dynamics simulation of the OH radical in liquid water

Peter Vassilev, Manuel J. Louwerse, Evert Jan Baerends

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

44

The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)

Mihail Atanasov, Evert Jan Baerends, Pio Baettig, Raf Bruyndonckx, Claude Daul, Cédrick Rauzy, Mohamed Zbiri

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 432 KB

english, 2004

45

Calculation of pressure in case of periodic boundary conditions

Manuel J. Louwerse, Evert Jan Baerends

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 200 KB

english, 2006

46

Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory

Daniel Rohr, Oleg Gritsenko, Evert Jan Baerends

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 181 KB

english, 2006

47

Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn–Sham potential

Daniel R. Rohr, Oleg V. Gritsenko, Evert Jan Baerends

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 143 KB

english, 2006

48

Erratum to “Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection [Chem. Phys. Lett. 328 (2000) 317]”

Drew A McCormack, Geert-Jan Kroes, Roar A Olsen, Jeroen A Groeneveld, Joost N.P van Stralen, Evert Jan Baerends, Richard C Mowrey

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 47 KB

english, 2001

49

A theoretical study of the linear versus bent geometry for several MX2 molecules: MgF2, CaH2, CaF2, CeO2 and YbCl2

Roger L. De Kock, Michael A. Peterson, Linda K. Timmer, Evert Jan Baerends, Pieter Vernooijs

Journal:

Year:

1990

Language:

english

File:

PDF, 1.73 MB

english, 1990

50

Multi-step processes in gas-phase reactions of halomethyl anions XCH2− (X = Cl,Br) with CH3X and NH3

F. Matthias Bickelhaupt, Leo J. De Koning, Nico M. M. Nibbering, Evert Jan Baerends

Journal:

Journal of Physical Organic Chemistry

Year:

1992

Language:

english

File:

PDF, 974 KB

english, 1992