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1

[Progress in Theoretical Chemistry and Physics] Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology Volume 27 ||

Hotokka, Matti, Brändas, Erkki J., Maruani, Jean, Delgado-Barrio, Gerardo

Year:

2013

Language:

english

File:

PDF, 7.52 MB

english, 2013

2

A combined experimental and theoretical study of 1-phenylpropane-1,2-dione hydrogenation over heterogeneous cinchonidine-modified Pt catalyst

Esa Toukoniitty, Ville Nieminen, Antti Taskinen, Juha Päivärinta, Matti Hotokka, Dmitry Yu. Murzin

Journal:

Journal of Catalysis

Year:

2004

Language:

english

File:

PDF, 552 KB

english, 2004

3

Structural analysis of sterically hindered 1,4-diols from the naturally occurring lignan hydroxymatairesinol a quantum chemical study

Thomas Sandberg, Yury Brusentsev, Patrik Eklund, Matti Hotokka

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 235 KB

english, 2011

4

The molecular structure of disulfiram and its complexation with silica. A quantum chemical study

Thomas Sandberg, Jessica Rosenholm, Matti Hotokka

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 960 KB

english, 2008

5

Raman spectra of fructose and glucose in the amorphous and crystalline states

Stefan Söderholm, Yrjö H. Roos, Niklas Meinander, Matti Hotokka

Journal:

Journal of Raman Spectroscopy

Year:

1999

Language:

english

File:

PDF, 183 KB

english, 1999

6

A CASSCF study on the lowest π→π* excitation of urocanic acid

Ari Lahti, Matti Hotokka, Kari Neuvonen, Gunnar Karlström

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 300 KB

english, 1999

7

Conformational analysis of hydroxymatairesinol in aqueous solution with molecular dynamics

Thomas Sandberg, Matti Hotokka

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

8

Changes in molecular KLL Auger spectrum of fluorine on going from HF to LiF, NaF, and KF

O.-P. Sairanen, H. Aksela, S. Aksela, M. Hotokka

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 307 KB

english, 1993

9

A high-resolution study of the 14.4-μm infrared band of deuterofluoroform

Jouko Korppi-Tommola, Matti Hotokka, Jyrki Kauppinen, S.J. Daunt

Journal:

Journal of Molecular Spectroscopy

Year:

1985

Language:

english

File:

PDF, 772 KB

english, 1985

10

A high-resolution study of the 17.5-μm infrared band of deuteromethyl bromide

Matti Hotokka, Jouko Korppi-Tommola, Veli-Matti Horneman

Journal:

Journal of Molecular Spectroscopy

Year:

1987

Language:

english

File:

PDF, 436 KB

english, 1987

11

Ab initio study of the conformations of oxazolidine

Matti Hotokka, Pekka Pyykkö

Journal:

Journal of Molecular Structure

Year:

1979

Language:

english

File:

PDF, 211 KB

english, 1979

12

Ab initio study of the conformations of chloromethyl formate and fluoromethyl formate

Matti Hotokka, Mertti G. Dahlqvist

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 429 KB

english, 1980

13

Photoelectron spectra and their relativistic interpretation for gaseous bismuth trihalides

R.G. Egdell, M. Hotokka, L. Laaksonen, P. Pyykkö, J.G. Snijders

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 792 KB

english, 1982

14

Relativistically parameterized extended Hückel calculations. VII. Nuclear spin—spin coupling tensors and densities of states for cluster models of CdTe, HgTe and PbTe

A. Viste, M. Hotokka, L. Laaksonen, P. Pyykkö

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 752 KB

english, 1982

15

Al3+–He: stability and spectroscopy

Timothy G. Wright, Edmond P.F. Lee, Matti Hotokka, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 151 KB

english, 2004

16

Adsorption of organic probes on silica through Lewis interactions: A comparison of experimental results and quantum chemical calculations

B. Granqvist, T. Sandberg, M. Hotokka

Journal:

Journal of Colloid and Interface Science

Year:

2007

Language:

english

File:

PDF, 520 KB

english, 2007

17

Proton affinities of ketones, vicinal diketones and α-keto esters: a computational study

Antti Taskinen, Ville Nieminen, Esa Toukoniitty, Dmitry Yu. Murzin, Matti Hotokka

Journal:

Year:

2005

Language:

english

File:

PDF, 470 KB

english, 2005

18

The molecular structure and some properties of hydroxymatairesinol. An ab initio study

A. Taskinen, P. Eklund, R. Sjöholm, M. Hotokka

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 295 KB

english, 2004

19

Calculated and measured vibrational frequencies in an alkanoic acid–alkylamine complex

Juha Päivärinta, Stefan Karlsson, Matti Hotokka, Antti Poso

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 83 KB

english, 2000

20

A comparative study of the bonding in Ti(CH3)4 and the model system TiH4

M. Hotokka, P. Pyykkö

Journal:

Journal of Organometallic Chemistry

Year:

1979

Language:

english

File:

PDF, 470 KB

english, 1979

21

Structures and vibrational spectra of pinacol.: 1. Infrared and matrix infrared spectra of monomeric pinacol. Ab initio calculations on conformers and vibrational frequencies

Martti Dahlqvist, Matti Hotokka, Markku Räsänen

Journal:

Chemical Physics

Year:

1998

Language:

english

File:

PDF, 168 KB

english, 1998

22

Preface

Jyrki Kauppinen, Matti Hotokka

Journal:

Vibrational Spectroscopy

Year:

2002

Language:

english

File:

PDF, 42 KB

english, 2002

23

Preface

Jyrki Kauppinen, Matti Hotokka

Journal:

Vibrational Spectroscopy

Year:

2002

Language:

english

File:

PDF, 43 KB

english, 2002

24

Solvent effects in enantioselective hydrogenation of 1-phenyl-1,2-propanedione

E Toukoniitty, P Mäki-Arvela, J Kuusisto, V Nieminen, J Päivärinta, M Hotokka, T Salmi, D.Yu Murzin

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2003

Language:

english

File:

PDF, 260 KB

english, 2003

25

Active copper species in 1-butene skeletal isomerization: comparison between copper-modified MCM-41 and beta catalysts

V. Nieminen, N. Kumar, J. Datka, J. Päivärinta, M. Hotokka, E. Laine, T. Salmi, D.Yu. Murzin

Journal:

Microporous and Mesoporous Materials

Year:

2003

Language:

english

File:

PDF, 383 KB

english, 2003

26

Relativistically parametrized extended-Hückel calculations. II. Orbital energies of group-IV tetrahalides and tetramethyls

L. L. Lohr Jr., M. Hotokka, P. Pyykkö

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 344 KB

english, 1980

27

Relativistic extended Hückel studies of cluster models of solid HgTe, CdTe, and PbTe: Densities of states and nuclear spin–spin coupling

M. Hotokka, L. Laaksonen, P. Pyykkö, A. Viste

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 62 KB

english, 1983

28

Theory and computational methods for studies of nonlinear phenomena in laser spectroscopy. II. Calculations of steady-state wave functions

Bjöurn O. Roos, Yuri Yu. Dmitriev, Matti Hotokka

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 918 KB

english, 1984

29

Multireference determinant CI calculations and CASSCF calculations on the CH3—NO2 decomposition pathway of nitromethane

Joyce J. Kaufman, P. C. Hariharan, C. Chabalowski, Matti Hotokka

Journal:

International Journal of Quantum Chemistry

Year:

1985

Language:

english

File:

PDF, 526 KB

english, 1985

30

Ab initiocalculation of the mechanical strength of the Si-O-Si bond

V. S. Yushchenko, E. D. Shchukin, M. Hotokka

Journal:

Journal of Materials Science

Year:

1994

Language:

english

File:

PDF, 462 KB

english, 1994

31

Ab initiostudy of the Rehbinder effect

V. S. Yushchenko, E. D. Shchukin, M. Hotokka

Journal:

Journal of Materials Science

Year:

1993

Language:

english

File:

PDF, 422 KB

english, 1993

32

Quantum-chemical gas-phase calculations on the protonation forms oftrans- andcis-urocanic acid

Ari Lahti, Matti Hotokka, Kari Neuvonen, Pertti Äyräs

Journal:

Structural Chemistry

Year:

1997

Language:

english

File:

PDF, 762 KB

english, 1997

33

An ab initio study of bonding trends in the series BO33−, CO32−, NO3− and O4(D3h)

Matti Hotokka, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 350 KB

english, 1989

34

Ab initio study of solvent effects on reactant–modifier complexes in enantioselective hydrogenation

A. Taskinen, E. Toukoniitty, V. Nieminen, D. Yu. Murzin, M. Hotokka

Journal:

Catalysis Today

Year:

2005

Language:

english

File:

PDF, 254 KB

english, 2005

35

Calculated molecular properties for different alkanoic acid–alkylamine complexes: A comparison with measured FTIR and Raman spectra

Juha Päivärinta, Stefan Karlsson, Antti Poso, Matti Hotokka

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 192 KB

english, 2001

36

Quantum chemical potential energy surfaces for HXeCl

Max Johansson, Matti Hotokka, Mika Pettersson, Markku Räsänen

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 1005 KB

english, 1999

37

Conformational Solvation Studies of LIGNOLs with Molecular Dynamics and Conductor-Like Screening Model

Sandberg, Thomas, Eklund, Patrik, Hotokka, Matti

Journal:

International Journal of Molecular Sciences

Year:

2012

Language:

english

File:

PDF, 4.76 MB

english, 2012

38

A study of the stable conformations of methylvinyl sulfoxide and sulfone by ab initio calculations

Matti Hotokka, Reijo Kimmelma

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 461 KB

english, 1992

39

Structure-stability relationships in unsaturated sulfur compounds: Part 2. An ab initio study of the stable conformations of divinyl sulfide, sulfoxide and sulfone

Reijo Kimmelma, Matti Hotokka

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 409 KB

english, 1993

40

A theoretical study of the conformers of trans- and cis-urocanic acid

Ari Lahti, Matti Hotokka, Kari Neuvonen, Pertti Äyräs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 872 KB

english, 1995

41

Structure—stability relationships in unsaturated sulfur compounds Part V. An ab initio study of the stable conformations of (E)- and (Z)-methyl-l-propenyl sulfide, sulfoxide and sulfone

Matti Hotokka, Reijo Kimmelma

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 430 KB

english, 1994

42

Hydrolysis of adenosine. A semiempirical and ab initio study

Matti Hotokka, Harri Lönnberg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 851 KB

english, 1996

43

One-to-one reactant–modifier interactions in enantio- and diastereoselective hydrogenation of chiral α-hydroxyketones on Pt(111)

Ville Nieminen, Antti Taskinen, Esa Toukoniitty, Matti Hotokka, Dmitry Yu. Murzin

Journal:

Journal of Catalysis

Year:

2006

Language:

english

File:

PDF, 6.86 MB

english, 2006

44

Revealing regioselectivity in hydrogenation of 1-phenyl-1,2-propanedione on Pt catalysts

Ville Nieminen, Antti Taskinen, Matti Hotokka, Dmitry Yu. Murzin

Journal:

Journal of Catalysis

Year:

2007

Language:

english

File:

PDF, 1.02 MB

english, 2007

45

Structure-stability relationships in unsaturated sulfur compounds VI. An ab initio study of the stable conformations of (E)- and (Z)-2-methylthio-, methylsulfinyl- and methylsulfonyl-2-butenes

Reijo Kimmelma, Matti Hotokka

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 603 KB

english, 1997

46

Quantum chemical calculations on the intramolecular hydrogen bond of cis-urocanic acid

Ari Lahti, Matti Hotokka, Kari Neuvonen, Gunnar Karlström

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 379 KB

english, 1998

47

Computer modelling of the 3-dimensional structures of the cyanobacterial hepatotoxins microcystin-LR and nodularin

T. Lanaras, C.M. Cook, J.E. Eriksson, J.A.O. Meriluoto, M. Hotokka

Journal:

Year:

1991

Language:

english

File:

PDF, 312 KB

english, 1991

48

Synthesis and structural analysis of sterically hindered chiral 1,4-diol ligands derived from the lignan hydroxymatairesinol

Brusentsev, Yury, Sandberg, Thomas, Hotokka, Matti, Sjöholm, Rainer, Eklund, Patrik

Journal:

Tetrahedron Letters

Year:

2013

Language:

english

File:

PDF, 687 KB

english, 2013

49

CASSCF study of reaction of singlet molecular oxygen with ethylene. Reaction paths with C2v and Cs symmetries

Hotokka, M., Roos, B., Siegbahn, P.

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 882 KB

english, 1983

50

UV-Induced Rotamerization and Vibrational Spectra of the Conformers of Cyanomethyl Formate: Matrix Isolation Infrared and ab Initio Studies

Dahlqvist, M., Hotokka, M., Räsänen, M.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 194 KB

english, 1997

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