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1

Approximating the Pauli Potential in Bound Coulomb Systems

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 560 KB

english, 2016

2

The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory

Finzel, Kati, Ayers, Paul W.

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 320 KB

english, 2017

3

Energy-surfaces from the upper bound of the Pauli kinetic energy

Finzel, Kati, Davidsson, Joel, Abrikosov, Igor A.

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 628 KB

english, 2016

4

A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 456 KB

english, 2015

5

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Journal:

Year:

2020

File:

PDF, 2.92 MB

2020

6

Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.41 MB

english, 2016

7

A simple model for the Slater exchange potential and its performance for solids

Finzel, Kati, Baranov, Alexey I.

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 764 KB

english, 2016

8

About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 528 KB

english, 2016

9

A fragment-based approximation of the Pauli kinetic energy

Finzel, Kati, Kohout, Miroslav

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1002 KB

english, 2018

10

ELF and its relatives-A detailed study about the robustness of the atomic shell structure in real space

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

11

Rare Earth Metal Polytellurides RE Te 1.8 ( RE = Gd, Tb, Dy) - Directed Synthesis, Crystal and Electronic Structures, and Bonding Features

Poddig, Hagen, Donath, Tom, Gebauer, Paul, Finzel, Kati, Kohout, Miroslav, Wu, Yuandong, Schmidt, Peer, Doert, Thomas

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2018

Language:

english

File:

PDF, 1.80 MB

english, 2018

12

The Subbromide Bi 5 Br 4 - On the Existence of a Hidden Phase

Pabst, Falk, Chang, Jen-Hui, Finzel, Kati, Kohout, Miroslav, Schmidt, Peer, Ruck, Michael

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2019

File:

PDF, 1.20 MB

2019

13

Disorder and residual helicity alter p53-Mdm2 binding affinity and signaling in cells

Borcherds, Wade, Theillet, François-Xavier, Katzer, Andrea, Finzel, Ana, Mishall, Katie M, Powell, Anne T, Wu, Hongwei, Manieri, Wanda, Dieterich, Christoph, Selenko, Philipp, Loewer, Alexander, Daugh

Journal:

Nature Chemical Biology

Year:

2014

Language:

english

File:

PDF, 671 KB

english, 2014

14

Chemical bonding without orbitals

Journal:

Computational and Theoretical Chemistry

Year:

2018

Language:

english

File:

PDF, 502 KB

english, 2018

15

The Subbromide Bi 5 Br 4 - On the Existence of a Hidden Phase

Pabst, Falk, Chang, Jen-Hui, Finzel, Kati, Kohout, Miroslav, Schmidt, Peer, Ruck, Michael

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2019

Language:

english

File:

PDF, 1.20 MB

english, 2019

16

Efficient algorithms for Hirshfeld-I charges

Finzel, Kati, Martín Pendás, Ángel, Francisco, Evelio

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 709 KB

english, 2015

17

How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 635 KB

english, 2014

18

About the difference between density functionals defined by energy criterion and density functionals defined by density criterion: Exchange functionals

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 111 KB

english, 2016

19

Analytical shell models for light atoms

Journal:

International Journal of Quantum Chemistry

Year:

2020

Language:

english

File:

PDF, 4.15 MB

english, 2020

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