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1

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

Wen-Ge Han, Tiqing Liu, Fahmi Himo, Alexei Toutchkine, Donald Bashford, Klaus M. Hahn, Louis Noodleman

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 311 KB

english, 2003

2

Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates

Himo, Fahmi, Lovell, Timothy, Hilgraf, Robert, Rostovtsev, Vsevolod V., Noodleman, Louis, Sharpless, K. Barry, Fokin, Valery V.

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 332 KB

english, 2005

3

Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?

Himo, Fahmi, Demko, Zachary P., Noodleman, Louis, Sharpless, K. Barry

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 115 KB

english, 2003

4

Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

Louis Noodleman, Timothy Lovell, Wen-Ge Han, Jian Li, Fahmi Himo

Journal:

Année:

2004

Fichier:

PDF, 52 KB

2004

5

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase

Wen-Ge Han, Tiqing Liu, Timothy Lovell, Louis Noodleman

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 695 KB

english, 2006

6

Symmetry breaking and ionization from symmetry equivalent inner shells and lone pairs in Xα theory

L. Noodleman, D. Post, E.J. Baerends

Journal:

Chemical Physics

Année:

1982

Langue:

english

Fichier:

PDF, 702 KB

english, 1982

7

The Laser-Assisted Neck Lift: Modifications in Technique and Postoperative Care to Improve Results

F. Richard Noodleman, David R. Harris

Journal:

Dermatologic Surgery

Année:

2002

Langue:

english

Fichier:

PDF, 638 KB

english, 2002

8

Density-functional calculations of spin coupling in [Fe4S4]3+ clusters

Jean-Marie Mouesca, Louis Noodleman, David A. Case

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 665 KB

english, 1995

9

Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study

Wen-Ge Han, Louis Noodleman

Journal:

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

Année:

2010

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2010

10

Ligand spin polarization and antiferromagnetic coupling in transition metal dimers

Louis Noodleman, Ernest R. Davidson

Journal:

Chemical Physics

Année:

1986

Langue:

english

Fichier:

PDF, 1.01 MB

english, 1986

11

Valence bond description of antiferromagnetic coupling in transition metal dimers

Noodleman, Louis

Journal:

The Journal of Chemical Physics

Année:

1981

Langue:

english

Fichier:

PDF, 751 KB

english, 1981

12

Duty Cycle Characteristics for DC Servo Motors

Noodleman, S., Patel, Balu R.

Journal:

IEEE Transactions on Industry Applications

Année:

1973

Langue:

english

Fichier:

PDF, 1.92 MB

english, 1973

13

Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a Mn III /Mn IV Model Compound

Sinnecker, Sebastian, Neese, Frank, Noodleman, Louis, Lubitz, Wolfgang

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 231 KB

english, 2004

14

DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes: Applications to Methane Monooxygenase and Ribonucleotide Reductase

Liu, Tiqing, Lovell, Timothy, Han, Wen-Ge, Noodleman, Louis

Journal:

Inorganic Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 100 KB

english, 2003

15

Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

Noodleman, Louis, Lovell, Timothy, Han, Wen-Ge, Li, Jian, Himo, Fahmi

Journal:

Chemical Reviews

Année:

2004

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2004

16

The Xα valence bond theory of weak electronic coupling. Application to the low-lying states of Mo2Cl84−

Noodleman, Louis, Norman, Joe G.

Journal:

The Journal of Chemical Physics

Année:

1979

Langue:

english

Fichier:

PDF, 573 KB

english, 1979

17

Incorporating Solvation Effects into Density Functional Electronic Structure Calculations

Chen, Jun L., Noodleman, Louis, Case, David A., Bashford, Donald

Journal:

Journal of Physical Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 1.37 MB

english, 1994

18

Incorporating solvation effects into density functional theory: Calculation of absolute acidities

W. H. Richardson, C. Peng, D. Bashford, L. Noodleman, D. A. Case

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 202 KB

english, 1997

19

Density Functional Studies of the Ground- and Excited-State Potential-Energy Curves of Stilbene cis–trans Isomerization

Wen-Ge Han, Timothy Lovell, Tiqing Liu, Louis Noodleman

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 437 KB

english, 2002

20

Cover Picture

Wen-Ge Han, Timothy Lovell, Tiqing Liu, Louis Noodleman

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 49 KB

english, 2002

21

Spin Coupling in Roussin’s Red and Black Salts

Dr. Kathrin H. Hopmann, Prof. Dr. Louis Noodleman, Prof. Dr. Abhik Ghosh

Journal:

Chemistry - A European Journal

Année:

2010

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2010

22

Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates.

Fahmi Himo, Timothy Lovell, Robert Hilgraf, Vsevolod V. Rostovtsev, Louis Noodleman, K. Barry Sharpless, Valery V. Fokin

Journal:

Année:

2005

Fichier:

PDF, 30 KB

2005

23

Temperature-Dependent Behavior of Protein-Chromophore Interactions: A Theoretical Study of a Blue Fluorescent Antibody

Freddie R. Salsbury Jr., Wen-Ge Han, Louis Noodleman, Charles L. Brooks III

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 155 KB

english, 2003

24

Xα scattered wave calculations of the ionisation energies of N3P3F6 and N4P4F8

K.A.R. Mitchell, L. Noodleman, N.L. Paddock

Journal:

Chemical Physics Letters

Année:

1977

Langue:

english

Fichier:

PDF, 417 KB

english, 1977

25

A study of the core electron binding energies of ozone by x-ray photoelectron spectroscopy and the Xα scattered wave method

M.Salim Banna, David C. Frost, Charles A. McDowell, Louis Noodleman, Barry Wallbank

Journal:

Chemical Physics Letters

Année:

1977

Langue:

english

Fichier:

PDF, 447 KB

english, 1977

26

Ionization energies and electronic structure of N3P3Cl6 as determined by UV photoelectron spectroscopy and the Xα scattered wave method

L. Noodleman, N.P.C. Westwood, K.A.R. Mitchell

Journal:

Chemical Physics Letters

Année:

1978

Langue:

english

Fichier:

PDF, 596 KB

english, 1978

27

Electronic structure and magnetic properties of [Fe4S4]3+,2+ and [ZNFE3S4]3+,2+,1+ clusters

L. Noodleman, D.A. Case

Journal:

Journal of Inorganic Biochemistry

Année:

1989

Langue:

english

Fichier:

PDF, 81 KB

english, 1989

28

Analysis of isotropic hyperfine parameters for mononuclear, dinuclear and polynuclear FES clusters.

Jean.-Marie Mouesca, Louis Noodleman, David A. Case

Journal:

Journal of Inorganic Biochemistry

Année:

1993

Langue:

english

Fichier:

PDF, 44 KB

english, 1993

29

Density functional calculations of redox potentials for FeS clusters including solvation effects

Jun Liang Chen, Jean-Marie Mouesca, Louis Noodleman, David A. Case, Donald Bashford

Journal:

Journal of Inorganic Biochemistry

Année:

1993

Langue:

english

Fichier:

PDF, 52 KB

english, 1993

30

Structural model studies for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional calculations

Wen-Ge Han, Louis Noodleman

Journal:

Inorganica Chimica Acta

Année:

2008

Langue:

english

Fichier:

PDF, 1.18 MB

english, 2008

31

Density functional methods applied to metalloenzymes

Timothy Lovell, Fahmi Himo, Wen-Ge Han, Louis Noodleman

Journal:

Coordination Chemistry Reviews

Année:

2003

Langue:

english

Fichier:

PDF, 742 KB

english, 2003

32

Multiple reactive immunization towards the hydrolysis of organophosphorus nerve agents: hapten design and synthesis

Haihong Huang, Wen-Ge Han, Louis Noodleman, Flavio Grynszpan

Journal:

Bioorganic & Medicinal Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 263 KB

english, 2001

33

Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Louis Noodleman, Timothy Lovell, Tiqing Liu, Fahmi Himo, Rhonda A Torres

Journal:

Current Opinion in Chemical Biology

Année:

2002

Langue:

english

Fichier:

PDF, 975 KB

english, 2002

34

Modeling of palmitate transport in the heart

James B. Bassingthwaighte, Louis Noodleman, Ger Vusse, Jan F. C. Glatz

Journal:

Molecular and Cellular Biochemistry

Année:

1989

Langue:

english

Fichier:

PDF, 569 KB

english, 1989

35

Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways

Louis Noodleman, Wen-Ge Han

Journal:

JBIC Journal of Biological Inorganic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 630 KB

english, 2006

36

Valence electron delocalization in polynuclear iron-sulfur clusters

L. Noodleman, D. A. Case, J.-M. Mouesca, B. Lamotte

Journal:

JBIC Journal of Biological Inorganic Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 217 KB

english, 1996

37

Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X

Wen-Ge Han, Tiqing Liu, Timothy Lovell, Louis Noodleman

Journal:

Journal of Inorganic Biochemistry

Année:

2006

Langue:

english

Fichier:

PDF, 189 KB

english, 2006

38

Correlation between calculated fermi contact spin densities and experimental contact shifts of paramagnetic iron-porphyrins. A novel approach to the electronic structure of intermediate-spin iron(II) porphyrin

Ru-Jen Chung, Ping-Yu Chen, Jing-Fen Lin, Tiqing Liu, Louis Noodleman, David A. Case

Journal:

Journal of Inorganic Biochemistry

Année:

2003

Langue:

english

Fichier:

PDF, 107 KB

english, 2003

39

Using antibodies to perturb the coordination sphere of a transition metal complex

Ghosh, Phalguni, Shabat, Doron, Kumar, Sandeep, Sinha, Subhash C., Grynszpan, Flavio, Li, Jian, Noodleman, Louis, Keinan, Ehud

Journal:

Année:

1996

Fichier:

PDF, 618 KB

1996

40

Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles

Himo, Fahmi, Demko, Zachary P., Noodleman, Louis, Sharpless, K. Barry

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 166 KB

english, 2002

41

Density-Functional and Electrostatic Calculations for a Model of a Manganese Superoxide Dismutase Active Site in Aqueous Solution

Fisher, Cindy L., Chen, Jun-Liang, Li, Jian, Bashford, Donald, Noodleman, Louis

Journal:

Journal of Physical Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 640 KB

english, 1996

42

Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese−Oxo Dimer Complexes

Zhao, X. G., Richardson, W. H., Chen, J.-L., Li, J., Noodleman, L., Tsai, H.-L., Hendrickson, D. N.

Journal:

Inorganic Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 525 KB

english, 1997

43

ChemInform Abstract: Orbital Interactions, Electron Delocalization and Spin Coupling in Iron-Sulfur Clusters

L. NOODLEMAN, C. Y. PENG, D. A. CASE, J.-M. MOUESCA

Journal:

Année:

1996

Fichier:

PDF, 24 KB

1996

44

FeMo cofactor of nitrogenase: energetics and local interactions in the protein environment

Lovell, Timothy, Li, Jian, Case, David A., Noodleman, Louis

Journal:

JBIC Journal of Biological Inorganic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 422 KB

english, 2002

45

Density functional calculation of pKavalues and redox potentials in the bovine Rieske iron-sulfur protein

Ullmann, Matthias, Noodleman, Louis, Case, David

Journal:

JBIC Journal of Biological Inorganic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 307 KB

english, 2002

46

Density functional and electrostatics study of oxidized and reduced ribonucleotide reductase; comparisons with methane monooxygenase

Lovell, Timothy, Li, Jian, Noodleman, Louis

Journal:

JBIC Journal of Biological Inorganic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 436 KB

english, 2002

47

Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters

L. Noodleman, C.Y. Peng, D.A. Case, J.-M. Mouesca

Journal:

Coordination Chemistry Reviews

Année:

1995

Langue:

english

Fichier:

PDF, 3.13 MB

english, 1995

48

Fe(CO)4XXX radical anion: theoretical study of the electronic structure and magnetic properties

André Grand, Paul J. Krusic, Louis Noodleman, Robert Subra

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1991

Langue:

english

Fichier:

PDF, 637 KB

english, 1991

49

Broken symmetry effects in the He(I) valence photoelectron spectrum of Se(CN)2

Jonkers, G., de Lange, C.A., Noodleman, L., Baerends, E.J.

Journal:

Molecular Physics

Année:

1982

Langue:

english

Fichier:

PDF, 788 KB

english, 1982

50

A New Type DC Motor

Journal:

IEEE Transactions on Industry Applications

Année:

1975

Langue:

english

Fichier:

PDF, 7.76 MB

english, 1975