Lenthe, Erik van: search on Z-Library

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1

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents 1

Pye, Cory C., Ziegler, Tom, van Lenthe, Erik, Louwen, Jaap N.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 555 KB

english, 2009

2

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

3

Urban road traffic noise and annoyance: The effect of a quiet façade

Kluizenaar, Yvonne de, Salomons, Erik M., Janssen, Sabine A., van Lenthe, Frank J., Vos, Henk, Zhou, Han, Miedema, Henk M. E., Mackenbach, Johan P.

Journal:

The Journal of the Acoustical Society of America

Year:

2011

Language:

english

File:

PDF, 530 KB

english, 2011

4

Relativistic regular approximations revisited: An infinite-order relativistic approximation

Dyall, Kenneth G., van Lenthe, Erik

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 277 KB

english, 1999

5

On the distinction between scalar and spin–orbit relativistic effects

Lucas Visscher, Erik van Lenthe

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 84 KB

english, 1999

6

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

Wahiduzzaman, Mohammad, Oliveira, Augusto F., Philipsen, Pier, Zhechkov, Lyuben, van Lenthe, Erik, Witek, Henryk A., Heine, Thomas

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.98 MB

english, 2013

7

Geometry optimizations in the zero order regular approximation for relativistic effects

van Lenthe, Erik, Ehlers, Andreas, Baerends, Evert-Jan

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 412 KB

english, 1999

8

Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects

van Lenthe, Erik, van der Avoird, Ad, Wormer, Paul E. S.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 435 KB

english, 1998

9

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

Rüger, Robert, Niehaus, Thomas, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.14 MB

english, 2016

10

Improving numerical integration through basis set expansion

Dew A. McCormack, Evert Jan Baerends, Erik van Lenthe, Nicholas C. Handy

Journal:

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

Year:

2004

Language:

english

File:

PDF, 374 KB

english, 2004

11

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

Wang, Fan, Ziegler, Tom, van Lenthe, Erik, van Gisbergen, Stan, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 367 KB

english, 2005

12

Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism

Stein, Matthias, van Lenthe, Erik, Baerends, Evert Jan, Lubitz, Wolfgang

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 37 KB

english, 2001

13

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Rüger, Robert, van Lenthe, Erik, Lu, You, Frenzel, Johannes, Heine, Thomas, Visscher, Lucas

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.18 MB

english, 2015

14

Electronic Spectra of M(CO) 6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach

Rosa, Angela, Baerends, Evert Jan, van Gisbergen, Stan J. A., van Lenthe, Erik, Groeneveld, Jeroen A., Snijders, Jaap G.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 106 KB

english, 1999

15

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 algorithm using Slater Type Orbitals

Förster, Arno, Franchini, Mirko, van Lenthe, Erik, Visscher, Lucas

Journal:

Journal of Chemical Theory and Computation

Year:

2020

Language:

english

File:

PDF, 15.63 MB

english, 2020

16

Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin−Orbital Coupling Included. Applications to 187 Os, 195 Pt, and 13 C in Heavy-Metal Complexes †

Krykunov, Mykhaylo, Ziegler, Tom, Lenthe, Erik van

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 103 KB

english, 2009

17

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

Franchini, Mirko, Philipsen, Pierre Herman Theodoor, van Lenthe, Erik, Visscher, Lucas

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 443 KB

english, 2014

18

The uranyl ion revisited: the electric field gradient at U as a probe of environmental effects

Belanzoni * †, Paola, Jan Baerends, Evert, Van Lenthe, Erik

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 333 KB

english, 2005

19

Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation

Mykhaylo Krykunov, Tom Ziegler, Erik van Lenthe

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 102 KB

english, 2009

20

Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects

van Lenthe, Erik, Wormer, Paul E. S., van der Avoird, Ad

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 409 KB

english, 1997

21

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

Belanzoni, Paola, van Lenthe, Erik, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 356 KB

english, 2001

22

Does urbanicity modify the relationship between a polygenic risk score for depression and mental health symptoms? Cross-sectional evidence from the observational HUNT Study in Norway

Sund, Erik Reidar, van Lenthe, Frank J, Avendano, Mauricio, Raina, Parminder, Krokstad, Steinar

Journal:

Journal of Epidemiology & Community Health

Year:

2020

File:

PDF, 311 KB

2020

23

Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

van Lenthe, Erik, Jan Baerends, Evert

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 392 KB

english, 2000

24

Self-consistent approximation to the Kohn-Sham exchange potential

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

Journal:

Physical Review A

Year:

1995

Language:

english

File:

PDF, 411 KB

english, 1995

25

g - and A -Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO) 3 H as Model Complexes for the Active Center of [NiFe]-Hydrogenase

Stein, Matthias, van Lenthe, Erik, Baerends, Evert J., Lubitz, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 195 KB

english, 2001

26

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

Rüger, Robert, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 615 KB

english, 2016

27

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

Poater, Jordi, van Lenthe, Erik, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 503 KB

english, 2003

28

Overview of retrospective data harmonisation in the MINDMAP project: process and results

Wey, Tina W, Doiron, Dany, Wissa, Rita, Fabre, Guillaume, Motoc, Irina, Noordzij, J Mark, Ruiz, Milagros, Timmermans, Erik, van Lenthe, Frank J, Bobak, Martin, Chaix, Basile, Krokstad, Steinar, Raina,

Journal:

Journal of Epidemiology & Community Health

Year:

2020

File:

PDF, 674 KB

2020

29

Electronic spectrum of UO[sub 2][sup 2+] and [UO[sub 2]Cl[sub 4]][sup 2−] calculated with time-dependent density functional theory

Pierloot, Kristine, van Besien, Els, van Lenthe, Erik, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 528 KB

english, 2007

30

Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Rüger, Robert, van Lenthe, Erik, Lu, You, Frenzel, Johannes, Heine, Thomas, Visscher, Lucas

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 580 KB

english, 2017

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