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1

Perspective on “Self-consistent equations including exchange and correlation effects”

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 101 KB

english, 2000

2

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

3

On the effect of d orbitals on relativistic bond-length contractions

P. Pyykkö, J.G. Snijders, E.J. Baerends

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 532 KB

english, 1981

4

The functional organization of behaviour

Gerard P. Baerends

Journal:

Animal Behaviour

Year:

1976

Language:

english

File:

PDF, 1.27 MB

english, 1976

5

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

Baerends, E. J., Gritsenko, O. V., van Meer, R.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 689 KB

english, 2013

6

Analytic quadratic integration over the two-dimensional Brillouin zone

Wiesenekker, G, Velde, G te, Baerends, E J

Journal:

Journal of Physics C Solid State Physics

Year:

1988

Language:

english

File:

PDF, 429 KB

english, 1988

7

Chemistry with ADF

G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 487 KB

english, 2001

8

Application of time-dependent density functional response theory to Raman scattering

S.J.A. van Gisbergen, J.G. Snijders, E.J. Baerends

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 463 KB

english, 1996

9

Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

E.J. Baerends, P. Ros

Journal:

Chemical Physics

Year:

1973

Language:

english

File:

PDF, 620 KB

english, 1973

10

Three-dimensional numerical integration for electronic structure calculations

P. M. Boerrigter, G. Te Velde, J. E. Baerends

Journal:

International Journal of Quantum Chemistry

Year:

1988

Language:

english

File:

PDF, 1.70 MB

english, 1988

11

Effects of morphine and alcohol on functional brain connectivity during “resting state”:A placebo-controlled crossover study in healthy young men

Najmeh Khalili-Mahani, Remco M.W. Zoethout, Christian F. Beckmann, Evelinda Baerends, Marieke L. de Kam, Roelof P. Soeter, Albert Dahan, Mark A. van Buchem, Joop M.A. van Gerven, Serge A.R.B. Rombouts

Journal:

Human Brain Mapping

Year:

2012

Language:

english

File:

PDF, 1.70 MB

english, 2012

12

Exchange-correlation potential with correct asymptotic behavior

van Leeuwen, R., Baerends, E. J.

Journal:

Physical Review A

Year:

1994

Language:

english

File:

PDF, 563 KB

english, 1994

13

Ethological Studies of Insect Behavior

Journal:

Annual Review of Entomology

Year:

1959

Language:

english

File:

PDF, 1.15 MB

english, 1959

14

Quadratic integration over the three-dimensional Brillouin zone

Wiesenekker, G, Baerends, E J

Journal:

Journal of Physics Condensed Matter

Year:

1991

Language:

english

File:

PDF, 909 KB

english, 1991

15

Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals

Baerends, E. J., Gritsenko, O. V.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 441 KB

english, 2005

16

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

17

Evolution: Monolith or strawman - a matter of proper definitions and words

Baerends, Gerard P.

Journal:

Behavioral and Brain Sciences

Year:

1984

Language:

english

File:

PDF, 450 KB

english, 1984

18

Relativistic regular two-component Hamiltonians

E. van Lenthe, R. van Leeuwen, E. J. Baerends, J. G. Snijders

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 908 KB

english, 1996

19

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

20

Hierarchical functional modularity in the resting-state human brain

Luca Ferrarini, Ilya M. Veer, Evelinda Baerends, Marie-José van Tol, Remco J. Renken, Nic J.A. van der Wee, Dirk. J. Veltman, André Aleman, Frans G. Zitman, Brenda W.J.H. Penninx, Mark A. van Buchem,

Journal:

Human Brain Mapping

Year:

2009

Language:

english

File:

PDF, 728 KB

english, 2009

21

Optimized Slater-type basis sets for the elements 1–118

E. Van Lenthe, E. J. Baerends

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003

22

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

23

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

24

Bonding in the ground state and excited states of copper-alkene complexes

P.H.M. Budzellar, P.J.J.A. Timmermans, A. Mackor, E.J. Baerends

Journal:

Journal of Organometallic Chemistry

Year:

1987

Language:

english

File:

PDF, 769 KB

english, 1987

25

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

E.J. Baerends, D.E. Ellis, P. Ros

Journal:

Chemical Physics

Year:

1973

Language:

english

File:

PDF, 903 KB

english, 1973

26

Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials

E.J. Baerends, P. Ros

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 597 KB

english, 1975

27

Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules

W. Heijser, A.Th. Van Kessel, E.J. Baerends

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 705 KB

english, 1976

28

Symmetry breaking and ionization from symmetry equivalent inner shells and lone pairs in Xα theory

L. Noodleman, D. Post, E.J. Baerends

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 702 KB

english, 1982

29

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

G. Fronzoni, M. Stener, P. Decleva, F. Wang, T. Ziegler, E. van Lenthe, E.J. Baerends

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 188 KB

english, 2005

30

Evaluation of the LCAO Hartree—Fock—Slater method: Applications to transition-metal complexes

E. J. Baerends, P. Ros

Journal:

International Journal of Quantum Chemistry

Year:

1978

Language:

english

File:

PDF, 944 KB

english, 1978

31

Conceptual Trends in Quantum Chemistry E.S. Kryachko and J.L. Calais, eds. Kluwer, Dordrecht, 1994 264 pp., Dfl. 165.00 / US$ 99.50 / £66.00 ISBN 0-7923-2621-0

Journal:

Recueil des Travaux Chimiques des Pays-Bas

Year:

1995

Language:

english

File:

PDF, 252 KB

english, 1995

32

One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2

P. R. T. Schipper, O. V. Gritsenko, E. J. Baerends

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1998

Language:

english

File:

PDF, 427 KB

english, 1998

33

CO on Pt(111): A puzzle revisited

Olsen, R. A., Philipsen, P. H. T., Baerends, E. J.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 302 KB

english, 2003

34

Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

Schipper, P. R. T., Gritsenko, O. V., van Gisbergen, S. J. A., Baerends, E. J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 350 KB

english, 2000

35

Robert A. Hinde, ,Animal Behaviour: A Synthesis of Ethology and Comparative Psychology 2nd edn (1970) McGraw-Hill,New York Price $16.95 (£7.45).

Gerard P. Baerends, George W. Barlow, P.P.G. Bateson, Frank A. Beach, J.F. Eisenberg, R.F. Ewer, Donald R. Griffin, Klaus Immelmann, Robert B. Lockard, Giuseppe Moruzzi, Fernando Nottebohm, J.M. Warre

Journal:

Animal Behaviour

Year:

1971

Language:

english

File:

PDF, 2.53 MB

english, 1971

36

Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

Hellman, A., Baerends, E. J., Biczysko, M., Bligaard, T., Christensen, C. H., Clary, D. C., Dahl, S., van Harrevelt, R., Honkala, K., Jonsson, H., Kroes, G. J., Luppi, M., Manthe, U., Nørskov, J. K.,

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 709 KB

english, 2006

37

Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only

van Lenthe, E., Baerends, E. J., Snijders, J. G.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 319 KB

english, 1996

38

Reduced Functional Connectivity in Major Depression: a Whole Brain Study of Multiple Resting-State Networks

IM Veer, CF Beckmann, E Baerends, MJ van Tol, L Ferrarini, JR Milles, DJ Veltman, A Aleman, MA van Buchem, NJA van der Wee, SARB Rombouts

Journal:

Year:

2009

Language:

english

File:

PDF, 128 KB

english, 2009

39

A Quantum Chemical View of Density Functional Theory

Baerends, E. J., Gritsenko, O. V.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 444 KB

english, 1997

40

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

41

Relativistic total energy using regular approximations

van Lenthe, E., Baerends, E. J., Snijders, J. G.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.09 MB

english, 1994

42

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

Mentel, Ł. M., Baerends, E. J.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 623 KB

english, 2014

43

Soil Salinity Assessment by Electromagnetic Induction of Irrigated Land

Hendrickx, J. M. H., Baerends, B., Raza, Z. I., Sadig, M., Chaudhry, M. Akram

Journal:

Soil Science Society of America Journal

Year:

1992

Language:

english

File:

PDF, 329 KB

english, 1992

44

Binding energy and electronic structure of small copper particles

Delley, B., Ellis, D. E., Freeman, A. J., Baerends, E. J., Post, D.

Journal:

Physical Review B

Year:

1983

Language:

english

File:

PDF, 543 KB

english, 1983

45

Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

van Gisbergen, S. J. A., Osinga, V. P., Gritsenko, O. V., van Leeuwen, R., Snijders, J. G., Baerends, E. J.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 149 KB

english, 1996

46

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

47

Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H[sub 2]+Pt(111) and H[sub 2]+Cu(100)

Olsen, R. A., Busnengo, H. F., Salin, A., Somers, M. F., Kroes, G. J., Baerends, E. J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 460 KB

english, 2002

48

A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

van Gisbergen, S. J. A., Snijders, J. G., Baerends, E. J.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 400 KB

english, 1995

49

Time-dependent Density Functional Results for the Dynamic Hyperpolarizability of

van Gisbergen, S. J. A., Snijders, J. G., Baerends, E. J.

Journal:

Physical Review Letters

Year:

1997

Language:

english

File:

PDF, 139 KB

english, 1997

50

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

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