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1

Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations

Valiev, Rashid R., Cherepanov, Victor, Nasibullin, Rinat, Sundholm, Dage, Kurtén, Theo

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.15 MB

english, 2019

2

Fully numerical hartree-fock methods for molecules

Leif Laaksonen, Pekka Pyykkö, Dage Sundholm

Journal:

Computer Physics Reports

Year:

1986

Language:

english

File:

PDF, 1.76 MB

english, 1986

3

Electrostatic spectral tuning mechanism of the green fluorescent protein

Kaila, Ville R. I., Send, Robert, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 671 KB

english, 2013

4

Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character

Fliegl, Heike, Özcan, Nergiz, Mera-Adasme, Raul, Pichierri, Fabio, Jusélius, Jonas, Sundholm, Dage

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 474 KB

english, 2013

5

An efficient algorithm to calculate three-electron integrals for Gaussian-type orbitals using numerical integration

Mehine, Mooses M., Losilla, Sergio A., Sundholm, Dage

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 263 KB

english, 2013

6

A comment to ‘Catalyst Induced Hydrino Transition (CIHT) electrochemical cell’

Journal:

International Journal of Energy Research

Year:

2014

Language:

english

File:

PDF, 249 KB

english, 2014

7

Construction of the two-electron contribution to the Fock matrix by numerical integration

Losilla, Sergio A., Mehine, Mooses M., Sundholm, Dage

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 836 KB

english, 2012

8

Effect of Including Torsional Parameters for Histidine–Metal Interactions in Classical Force Fields for Metalloproteins

Mera-Adasme, Raúl, Sadeghian, Keyarash, Sundholm, Dage, Ochsenfeld, Christian

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

9

Parallel implementation of a direct method for calculating electrostatic potentials

Jusélius, Jonas, Sundholm, Dage

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 653 KB

english, 2007

10

The argon nuclear quadrupole moments

Sundholm, Dage, Pyykkö, Pekka

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 550 KB

english, 2018

11

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

Suomivuori, Carl-Mikael, Fliegl, Heike, Starikov, Evgeni B., Balaban, T. Silviu, Kaila, Ville R. I., Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.64 MB

english, 2019

12

Correction: Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes

Greiner, Jonas, Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 1.25 MB

english, 2020

13

Relativistic multiconfiguration Hartree–SFock by means of direct perturbation theory

Dage Sundholm, Edgar Ottschofski

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 156 KB

english, 1997

14

An Ab Initio Study of Structure and Energetics of Free-Base Bonellin-Dimethylester Isomers and Transition States

Dage Sundholm, Henrik Konschin, Marco Häser

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 133 KB

english, 1999

15

Au32: A 24-Carat Golden Fullerene

Mikael P. Johansson, Dage Sundholm, Juha Vaara

Journal:

Angewandte Chemie

Year:

2004

Language:

english

File:

PDF, 114 KB

english, 2004

16

Sphere Currents of Buckminsterfullerene

Mikael P. Johansson, Jonas Jusélius, Dage Sundholm

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 221 KB

english, 2005

17

Au32: A 24-Carat Golden Fullerene

Mikael P. Johansson, Dage Sundholm, Juha Vaara

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 115 KB

english, 2004

18

Sphere Currents of Buckminsterfullerene

Mikael P. Johansson, Jonas Jusélius, Dage Sundholm

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 221 KB

english, 2005

19

Isomeric Mono- and Bis[(phosphane)gold(I)] Thiocyanate Complexes

Raphael J. F. Berger, Michael Patzschke, Daniel Schneider, Hubert Schmidbaur, Dage Sundholm

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 326 KB

english, 2005

20

ChemInform Abstract: The Quest for Beryllium Peroxides.

Raphael J. F. Berger, Michael Hartmann, Pekka Pyykkoe, Dage Sundholm, Hubert Schmidbaur

Journal:

Year:

2001

File:

PDF, 24 KB

2001

21

Properties of WAu12.

Jochen Autschbach, Bernd A. Hess, Mikael P. Johansson, Johannes Neugebauer, Michael Patzschke, Pekka Pyykkoe, Markus Reiher, Dage Sundholm

Journal:

Year:

2004

File:

PDF, 70 KB

2004

22

Au32: A 24-Carat Golden Fullerene.

Mikael P. Johansson, Dage Sundholm, Juha Vaara

Journal:

Year:

2004

File:

PDF, 51 KB

2004

23

Density Functional Studies of the Luminescence of Si29H36.

Journal:

Year:

2004

File:

PDF, 53 KB

2004

24

Aromaticity Indices from Magnetic Shieldings

Zhongfang Chen, Thomas Heine, Paul von Rague Schleyer, Dage Sundholm

Journal:

Year:

2005

File:

PDF, 8 KB

2005

25

Sphere Currents of Buckminsterfullerene.

Mikael P. Johansson, Jonas Juselius, Dage Sundholm

Journal:

Year:

2005

File:

PDF, 8 KB

2005

26

Two-dimensional fully numerical solutions of molecular Hartree-Fock equations: LiH and BH

Leif Laaksonen, Pekka Pyykkö, Dage Sundholm

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 222 KB

english, 1983

27

Two-dimensional fully numerical MC SCF calculations on H2 and LiH: The dipole moment of LiH

Leif Laaksonen, Dage Sundholm, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 215 KB

english, 1984

28

Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH

Dage Sundholm, Pekka Pyykkö, Leif Laaksonen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 1.05 MB

english, 1984

29

Two-dimensional, fully numerical solution of the molecular Dirac equation. Dirac-Slater calculations on LiH, Li2, BH and CH+

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 377 KB

english, 1988

30

Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF

Geerd H.F. Diercksen, Andrzej J. Sadlej, Dage Sundholm, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 523 KB

english, 1988

31

Large MCHF calculations on the electron affinity of boron

Dage Sundholm, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 381 KB

english, 1990

32

Finite element MCHF calculations on excitation energies and the ionization potential of carbon

Dage Sundholm, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 447 KB

english, 1991

33

Finite element multiconfiguration Hartree-Fock determination of the atomic quadrupole moment of Ca(3d4s; 1D)

Dage Sundholm, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 482 KB

english, 1992

34

Core—valence correlation effects on the ground state electron affinity of calcium

Dage Sundholm, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 523 KB

english, 1994

35

Fully numerical soluti ons of molecular Dirac equations for highly charged one-electron homonuclear diatomic molecules

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 470 KB

english, 1994

36

The nuclear quadrupole moment of 14N obtained from finite element MCHF calculations on N+ (2p3p) 1P

Jeppe Olsen, Dage Sundholm

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 308 KB

english, 1994

37

Finite-element multiconfiguration Hartree-Fock calculations of electron affinities of manganese

Dage Sundholm, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 577 KB

english, 1995

38

The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule

Dage Sundholm, Jürgen Gauss, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 327 KB

english, 1995

39

A block preconditioned conjugate gradient method for solving high-order finite element matrix equations

Journal:

Computer Physics Communications

Year:

1988

Language:

english

File:

PDF, 439 KB

english, 1988

40

A numerical Hartree-Fock program for diatomic molecules

Jacek Kobus, Leif Laaksonen, Dage Sundholm

Journal:

Computer Physics Communications

Year:

1996

Language:

english

File:

PDF, 752 KB

english, 1996

41

Finite element MCHF calculations on Mg(3s3p; 3P0): The nuclear quadrupole moment of 25Mg

Dage Sundholm, Jeppe Olsen

Journal:

Nuclear Physics A

Year:

1991

Language:

english

File:

PDF, 649 KB

english, 1991

42

The nuclear quadrupole moment of 14N obtained from finite-element MCHF calculationson N2+ (2p; 2P32) and N+ (2p2; 3P2 and 2p2; 1D2)

Maria Tokman, Dage Sundholm, Pekka Pyykkö, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 332 KB

english, 1997

43

An improved value of the nuclear quadrupole moment of the 197 keV I = 52 excited state of 19F

Asger Halkier, Ove Christiansen, Dage Sundholm, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 523 KB

english, 1997

44

On perturbation expansions of the extended Koopmans' theorem

Jeppe Olsen, Dage Sundholm

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 79 KB

english, 1998

45

Comparison of the electronic excitation spectra of chlorophyll a and pheophytin a calculated at density functional theory level

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 200 KB

english, 2000

46

An ab initio characterization of diphosphorus trisulfide, P2S3

Lawrence L. Lohr, Dage Sundholm

Journal:

Journal of Molecular Structure

Year:

1997

Language:

english

File:

PDF, 438 KB

english, 1997

47

Calculation of ring-current susceptibilities for potentially homoaromatic hydrocarbons

Jonas Jusélius, Michael Patzschke, Dage Sundholm

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 333 KB

english, 2003

48

Aromatic pathways in conjugated rings connected by single bonds

Stefan Taubert, Ville R. I. Kaila, Dage Sundholm

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 241 KB

english, 2011

49

Two-dimensional fully numerical solutions of molecular Schrödinger equations. I. One-electron molecules

Leif Laaksonen, Pekka Pyykkö, Dage Sundholm

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 321 KB

english, 1983

50

Two-Dimensional fully numerical solutions of molecular Schrödinger equations. II. Solution of the Poisson equation and results for singlet states of H2 and HeH+

Leif Laaksonen, Pekka Pyykkö, Dage Sundholm

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 172 KB

english, 1983