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1

The split hamiltonian matrix method and the interaction between two hydrogen atoms

Journal:

Chemical Physics Letters

Année:

1971

Langue:

english

Fichier:

PDF, 242 KB

english, 1971

2

What Factors Influence the Metal–Proton Spin–Spin Coupling Constants in Mercury- and Cadmium-Substutited Rubredoxin?

Kauch, Małgorzata, Pecul, Magdalena

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2014

3

Improper Hydrogen CH⋅⋅⋅O Bonds Cause Self-Association of α,β-Enaminoketones Containing Fluorosubstituted Alkyl Groups

Jacek Wójcik, Krystyna Kamienska-Trela, Magdalena Pecul, Elzbieta Bartoszak-Adamska, Siergiej I. Vdovienko, Igor I. Gerus

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 153 KB

english, 2004

4

On the influence of correlation of the atomic electrons on the elastic electron scattering by helium atoms

W Kołos, K Pecul

Journal:

Annals of Physics

Année:

1961

Langue:

english

Fichier:

PDF, 206 KB

english, 1961

5

Density functional theory calculation of electronic circular dichroism using London orbitals

Magdalena Pecul, Kenneth Ruud, Trygve Helgaker

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 248 KB

english, 2004

6

Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra

Hopmann, Kathrin H., Ruud, Kenneth, Pecul, Magdalena, Kudelski, Andrzej, Dračínský, Martin, Bouř, Petr

Journal:

Journal of Physical Chemistry B

Année:

2011

Langue:

english

Fichier:

PDF, 2.45 MB

english, 2011

7

Erratum: “The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions” [J. Chem. Phys. 115 , 5498 (2001)]

Pecul, Magdalena, Sadlej, Joanna, Leszczynski, Jerzy

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 236 KB

english, 2002

8

Spin—Spin Coupling Constants with HF and DFT Methods

Trygve Helgaker, Magdalena Pecul

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005

9

New applications and challenges for computational ROA spectroscopy

Magdalena Pecul

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 95 KB

english, 2009

10

Spin–Spin Coupling Constants Transmitted through IrH⋅⋅⋅HN Dihydrogen Bonds

Malgorzata Olejniczak, Magdalena Pecul

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 464 KB

english, 2009

11

A Chiral “Frozen” Hydrogen Bonding in C4-Symmetric Inherently Chiral Resorcin[4]arenes: NMR, X-ray, Circular Dichroism, and Theoretical Study

Bogumił Kuberski, Magdalena Pecul, Agnieszka Szumna

Journal:

European Journal of Organic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 592 KB

english, 2008

12

A Chiral “Frozen” Hydrogen Bonding in C4-Symmetric Inherently Chiral Resorcin[4]arenes: NMR, X-ray, Circular Dichroism, and Theoretical Study (Eur. J. Org. Chem. 18/2008)

Bogumił Kuberski, Magdalena Pecul, Agnieszka Szumna

Journal:

European Journal of Organic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2008

13

The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment

Magdalena Pecul, Christine Deillon, Andreas J. Thorvaldsen, Kenneth Ruud

Journal:

Journal of Raman Spectroscopy

Année:

2010

Langue:

english

Fichier:

PDF, 382 KB

english, 2010

14

Interaction of 2-mercaptoethanesulfonate monolayers on silver with sodium cations

Andrzej Kudelski, Magdalena Pecul, Jolanta Bukowska

Journal:

Journal of Raman Spectroscopy

Année:

2002

Langue:

english

Fichier:

PDF, 134 KB

english, 2002

15

Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations

Magdalena Pecul, Kenneth Ruud

Journal:

Magnetic Resonance in Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 213 KB

english, 2004

16

DFT calculations of 31P spin–spin coupling constants and chemical shift in dioxaphosphorinanes

Magdalena Pecul, Mateusz Urbańczyk, Artur Wodyński, Michał Jaszuński

Journal:

Magnetic Resonance in Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 147 KB

english, 2011

17

An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence

W.Andrzej Sokalski, Szczepan Roszak, Krzysztof Pecul

Journal:

Chemical Physics Letters

Année:

1988

Langue:

english

Fichier:

PDF, 567 KB

english, 1988

18

On the calculations of the nuclear spin–spin coupling constants in small water clusters

Hubert Cybulski, Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 527 KB

english, 2006

19

Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives

Magdalena Pecul

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 211 KB

english, 2005

20

Conformational structures and optical rotation of serine and cysteine

Magdalena Pecul

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 466 KB

english, 2006

21

Theoretical simulation of the ROA spectra of neutral cysteine and serine

Magdalena Pecul

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 360 KB

english, 2006

22

Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6

Andrej Antušek, Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 175 KB

english, 2006

23

Circularly polarized component in surface-enhanced Raman spectra

Katarzyna Osińska, Magdalena Pecul, Andrzej Kudelski

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 409 KB

english, 2010

24

The nature of the rotational barriers in simple carbonyl compounds

Tomasz Ratajczyk, Magdalena Pecul, Joanna Sadlej

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 654 KB

english, 2004

25

Benchmark calculations of the shielding constants in the water dimer

Magdalena Pecul, Józef Lewandowski, Joanna Sadlej

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 153 KB

english, 2001

26

The effect of triple excitations in coupled cluster calculations of Raman scattering cross-sections

Magdalena Pecul, Sonia Coriani

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 189 KB

english, 2002

27

The spin–spin coupling constants in the ammonia dimer

Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 206 KB

english, 2002

28

Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

Alexander A Auer, Jürgen Gauss, Magdalena Pecul

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 80 KB

english, 2003

29

Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study

Magdalena Pecul, Antonio Rizzo

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 118 KB

english, 2003

30

Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods

Magdalena Pecul, Joanna Sadlej, Trygve Helgaker

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 188 KB

english, 2003

31

The geometry dependence of the spin–spin coupling constants in ethane: a theoretical study

Magdalena Pecul, Michał Jaszuński, Joanna Sadlej

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 150 KB

english, 1999

32

The nuclear spin–spin coupling constants in the water dimer

Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 95 KB

english, 1999

33

The nuclear spin–spin coupling constants in methanol and methylamine: geometry and solvent effects

Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 170 KB

english, 2000

34

Solvent effects on NMR spectrum of acetylene calculated by ab initio methods

Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 113 KB

english, 1998

35

The influence of electrostatic and dispersion interactions on the NMR parameters of acetylene

Magdalena Pecul, Joanna Sadlej

Journal:

Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 544 KB

english, 1999

36

Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene

Magdalena Pecul, Karol Jackowski, Krzysztof Wozniak, Joanna Sadlej

Journal:

Solid State Nuclear Magnetic Resonance

Année:

1997

Langue:

english

Fichier:

PDF, 102 KB

english, 1997

37

Ab initio calculation of vibrational Raman optical activity

Magdalena Pecul, Kenneth Ruud

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 143 KB

english, 2005

38

Decomposition and interpretation of the SCF interaction and deformation energies by the modified Pauli Blockade method

Krzysztof Pecul

Journal:

International Journal of Quantum Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 512 KB

english, 1993

39

Study of the hydrogen bond and of the proton transfer between two H2S molecules

Krzysztof Pecul

Journal:

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

Année:

1977

Langue:

english

Fichier:

PDF, 385 KB

english, 1977

40

Calculated vibrational spectra of weak hydrogen bonds

Krzysztof Pecul, Rudolf Janoschek

Journal:

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

Année:

1974

Langue:

english

Fichier:

PDF, 601 KB

english, 1974

41

A protein backbone ψ and φ angle dependence of2JN(i),Cα1;(i-1): The new NMR experiment and quantum chemical calculations

Wiktor Koźmiński, Igor Zhukov, Magdalena Pecul, Joanna Sadlej

Journal:

Journal of Biomolecular NMR

Année:

2005

Langue:

english

Fichier:

PDF, 372 KB

english, 2005

42

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

Trygve Helgaker, Michał Jaszuński, Magdalena Pecul

Journal:

Progress in Nuclear Magnetic Resonance Spectroscopy

Année:

2008

Langue:

english

Fichier:

PDF, 512 KB

english, 2008

43

Singlet excited states of Be[sub 2]

Pecul, Magdalena, Jaszuński, Michal, Larsen, Helena, Jørgensen, Poul

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 463 KB

english, 2000

44

Spin–Spin Artificial DNA Intercalated with Silver Cations: Theoretical Prediction

Małgorzata Kauch, Dr. Magdalena Pecul

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 510 KB

english, 2012

45

Corrigendum: Spin–Spin Artificial DNA Intercalated with Silver Cations: Theoretical Prediction

Małgorzata Kauch, Dr. Magdalena Pecul

Journal:

Année:

2012

Fichier:

PDF, 58 KB

2012

46

The decomposition of the SCF and Heitler-London interaction energies for small and medium size basis sets

Krzysztof Pecul

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 1.63 MB

english, 1990

47

Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model

Pecul, Magdalena, Lamparska, Ewa, Cappelli, Chiara, Frediani, Luca, Ruud, Kenneth

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 161 KB

english, 2006

48

Chiral bias of amyloid fibrils revealed by the twisted conformation of Thioflavin T: An induced circular dichroism/DFT study

Wojciech Dzwolak, Magdalena Pecul

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 111 KB

english, 2005

49

Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane

Pecul, Magdalena, Dodziuk, Helena, Jaszuński, Michał, Lukin, Oleg, Leszczyński, Jerzy

Journal:

Physical Chemistry Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 124 KB

english, 2001

50

[Advances in Quantum Chemistry] Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen) Volume 50 || The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism

Pecul, Magdalena

Année:

2005

Langue:

english

Fichier:

PDF, 222 KB

english, 2005