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1

Structure–Magnetism Relationships in α-Nitronyl Nitroxide Radicals

Mercè Deumal, Joan Cirujeda, Jaume Veciana, Juan J. Novoa

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 297 KB

english, 1999

2

Structure–Magnetism Relationships in α-Nitronyl Nitroxide Radicals: Pitfalls and Lessons to be Learned

Mercè Deumal, Joan Cirujeda, Jaume Veciana, Juan J. Novoa

Journal:

Advanced Materials

Year:

1998

Language:

english

File:

PDF, 239 KB

english, 1998

3

The Mechanism of Magnetic Interactions in the Bulk Ferromagnet para-(Methylthio)Phenyl Nitronyl Nitroxide (YUJNEW): A First Principles, Bottom-Up, Theoretical Study

Mercè Deumal, Michael J. Bearpark, Michael A. Robb, Yves Pontillon, Juan J. Novoa

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 409 KB

english, 2004

4

Direct versus Mediated Through-Space Magnetic Interactions: A First Principles, Bottom-Up Reinvestigation of the Magnetism of the Pyridyl-Verdazyl:Hydroquinone Molecular Co-Crystal

Joaquim Jornet, Mercè Deumal, Jordi Ribas-Ariño, Michael J. Bearpark, Michael A. Robb, Robin G. Hicks, Juan J. Novoa

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 768 KB

english, 2006

5

Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the β-p-NCC6F4CNSSN. Molecular Magnet

Mercè Deumal, Jeremy M. Rawson, Andrés E. Goeta, Judith A. K. Howard, Royston C. B. Copley, Michael A. Robb, Juan J. Novoa

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 835 KB

english, 2010

6

Cover Picture: Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the β-p-NCC6F4CNSSN. Molecular Magnet (Chem. Eur. J. 9/2010)

Mercè Deumal, Jeremy M. Rawson, Andrés E. Goeta, Judith A. K. Howard, Royston C. B. Copley, Michael A. Robb, Juan J. Novoa

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 981 KB

english, 2010

7

ChemInform Abstract: Supramolecular Architectures and Magnetic Interactions in Crystalline α-Nitronyl Nitroxide Radicals

Jaume Veciana, Joan Cirujeda, Juan J. Novoa, Merce Deumal

Journal:

Year:

2000

File:

PDF, 27 KB

2000

8

ChemInform Abstract: The Mechanism of the Through-Space Magnetic Interactions in Purely Organic Molecular Magnets

Juan J. Novoa, Merce Deumal

Journal:

Year:

2002

File:

PDF, 23 KB

2002

9

Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals

Juan J. Novoa, Pilar Lafuente, Merce Deumal, Fernando Mota

Journal:

Year:

2003

File:

PDF, 51 KB

2003

10

The Mechanism of Magnetic Interaction in Spin-Ladder Molecular Magnets: A First-Principles, Bottom-Up, Theoretical Study of the Magnetism in the Two-Legged Spin-Ladder Bis(2-amino-5-nitropyridinium) Tetrabromocuprate Monohydrate

Mercè Deumal, Giacomo Giorgi, Michael A. Robb, Mark M. Turnbull, Christopher P. Landee, Juan J. Novoa

Journal:

European Journal of Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 373 KB

english, 2005

11

The Mechanism of Magnetic Interaction in Spin-Ladder Molecular Magnets: A First-Principles, Bottom-Up, Theoretical Study of the Magnetism in the Two-Legged Spin-Ladder Bis(2-amino-5-nitropyridinium) Tetrabromocuprate Monohydrate (Eur. J. Inorg. Chem. 23/2005)

Mercé Deumal, Giacomo Giorgi, Michael A. Robb, Mark M. Turnbull, Christopher P. Landee, Juan J. Novoa

Journal:

European Journal of Inorganic Chemistry

Year:

2005

File:

PDF, 78 KB

2005

12

Quantitative analysis of the magnetism of the meta-(methoxy)phenyl nitronyl nitroxide crystal: A bottom–up analysis of a crystal presenting competing ferro and antiferromagnetic interactions

Mercè Deumal, Michael A. Robb, Juan J. Novoa

Journal:

Year:

2005

Language:

english

File:

PDF, 566 KB

english, 2005

13

On the existence of temperature induced changes in the magnetic topology of crystals that show no first-order crystallographic phase transitions

Joaquim Jornet-Somoza, Mercè Deumal, Mark M. Turnbull, Juan J. Novoa

Journal:

Year:

2009

Language:

english

File:

PDF, 616 KB

english, 2009

14

The mechanism of the magnetic interaction in the β phase of the p-(nitro)phenyl nitronyl nitroxide (KAXHAS). A bottom-up study using only ab initio data

Mercè Deumal, Mike A. Robb, Juan J. Novoa

Journal:

Year:

2003

Language:

english

File:

PDF, 455 KB

english, 2003

15

Through space magnetic exchange in tetrabromocuprates: theoretical considerations

Mercè Deumal, Christopher P. Landee, Juan J. Novoa, Michael A. Robb, Mark M. Turnbull

Journal:

Year:

2003

Language:

english

File:

PDF, 272 KB

english, 2003

16

Tracing the Sources of the Different Magnetic Behavior in the Two Phases of the Bistable (BDTA) 2 [Co(mnt) 2 ] Compound

Vela, Sergi, Deumal, Mercè, Ribas-Arino, Jordi, Novoa, Juan J.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.07 MB

english, 2012

17

A general study of the spin population of α-nitronyl nitroxide radicals: radicals with crystals presenting dominant ferro or antiferromagnetic behavior

Mercè Deumal, Pilar Lafuente, Fernando Mota, Juan J Novoa

Journal:

Synthetic Metals

Year:

2001

Language:

english

File:

PDF, 143 KB

english, 2001

18

Architecture of purely organic molecular magnets: Crystal packing rationalization of some α-nitronyl nitroxides using the crystal packing functional group analysis

J.J. Novoa, Mercè Deumal, J. Veciana

Journal:

Synthetic Metals

Year:

1999

Language:

english

File:

PDF, 486 KB

english, 1999

19

Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide Crystals

Deumal, Mercè, Bearpark, Michael J., Novoa, Juan J., Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 854 KB

english, 2002

20

Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex: Bis(2,3-dimethylpyridinium) Tetrabromocuprate

Shapiro, Alexander, Landee, Christopher P., Turnbull, Mark M., Jornet, Joaquim, Deumal, Mercè, Novoa, Juan J., Robb, Michael A., Lewis, William

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 371 KB

english, 2007

21

Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal

Clarke, Caroline S., Jornet-Somoza, Joaquim, Mota, Fernando, Novoa, Juan J., Deumal, Mercè

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 5.60 MB

english, 2010

22

Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz) 2 ](ClO 4 ) 2

Vela, Sergi, Jornet-Somoza, Joaquim, Turnbull, Mark M., Feyerherm, Ralf, Novoa, Juan J., Deumal, Mercè

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.97 MB

english, 2013

23

ACIP guidelines released for use of rotavirus vaccine

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 140 KB

english, 1999

24

Paediatric vitamin D intake guidelines released

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

25

Allergic rhinitis: higher costs with drug introductions in the US

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

26

Hospitalist model - the answer for efficient care in the US?

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 163 KB

english, 1999

27

Australia and New Zealand COPD guidelines released

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

28

Herbal medicine use common among elderly US patients

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

29

Large market opportunities in neuropharmacogenetics

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 143 KB

english, 1999

30

Drug safety improved with pharmaceutical case management

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

31

A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2(X

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

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

Year:

2013

Language:

english

File:

PDF, 1.01 MB

english, 2013

32

Nevirapine - affordable prevention of HIV transmission?

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 93 KB

english, 1999

33

Software product to clean up imperfect DM data

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 123 KB

english, 1999

34

Diabetes DM programme cost saving in the US

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

35

New Zealand’s drug subsidy agency criticised

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 112 KB

english, 1999

36

Home care pays off following stem cell transplantation in Italy

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

37

Purchase of drugs from Canada in spotlight again

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

38

Avoid global crisis with fair drug pricing, says US FDA

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

39

IDSA publishes guidelines for community-acquired pneumonia

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 153 KB

english, 1999

40

Which hepatitis C therapy worth it in IFN-α nonresponders?

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 137 KB

english, 2003

41

News in brief …

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 93 KB

english, 1999

42

Omalizumab enhances efficacy of established asthma medications

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 189 KB

english, 2003

43

US panel guidelines render ‘nebulous concepts clearly’

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1999

Language:

english

File:

PDF, 132 KB

english, 1999

44

Radical new system of US personalised healthcare required

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

45

Build pharmacoeconomics expertise, drug companies told

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

PharmacoEconomics & Outcomes News

Year:

1998

Language:

english

File:

PDF, 100 KB

english, 1998

46

A theoretical analysis of the magnetic properties of the low dimensional bis(2-chloropyrazine)dichlorocopper(II) molecule-based magnet

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

Year:

2013

Language:

english

File:

PDF, 1.75 MB

english, 2013

47

Assigning the dimensionality in low-dimensional materials: A rigorous study of the dimensionality of (2,5-dimethylpyrazine)CuCl2

Vela, Sergi, Deumal, Mercè, Turnbull, Mark M., Novoa, Juan J.

Journal:

Year:

2013

Language:

english

File:

PDF, 1.24 MB

english, 2013

48

The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials

Vela, Sergi, Mota, Fernando, Deumal, Mercè, Suizu, Rie, Shuku, Yoshiaki, Mizuno, Asato, Awaga, Kunio, Shiga, Motoyuki, Novoa, Juan J, Ribas-Arino, Jordi

Journal:

Nature Communications

Year:

2014

Language:

english

File:

PDF, 1.43 MB

english, 2014

49

Product Distributions from Molecular Mechanics−Valence Bond Dynamics: Modeling Photochemical [4 + 4] Cycloadditions

Deumal, Mercè, Bearpark, Michael J., Smith, Barry R., Olivucci, Massimo, Bernardi, Fernando, Robb, Michael A.

Journal:

Journal of Organic Chemistry

Year:

1998

Language:

english

File:

PDF, 129 KB

english, 1998

50

On the Validity of the McConnell-I Model of Ferromagnetic Interactions: The [2.2]Paracyclophane Example

Deumal, Mercè, Novoa, Juan J., Bearpark, Michael J., Celani, Paolo, Olivucci, Massimo, Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 126 KB

english, 1998

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