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1

Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston-Ruedenberg and Boys localization methods

Kleier, Daniel A.

Journal:

The Journal of Chemical Physics

Année:

1974

Langue:

english

Fichier:

PDF, 1.50 MB

english, 1974

2

Apparent octet rule violations, fractionality, and the interpretation of localized molecular orbital structures. Polarization and hybridization functions in chemical bonding

Halgren, Thomas A., Brown, Leo D., Kleier, Daniel A., Lipscomb, William N.

Journal:

Journal of the American Chemical Society

Année:

1977

Langue:

english

Fichier:

PDF, 1.88 MB

english, 1977

3

Vapor pressures of sulfonylurea herbicides

Margaret E Schmuckler, Aldos C Barefoot, Daniel A Kleier, Daryl P Cobranchi

Journal:

Pest Management Science

Année:

2000

Langue:

english

Fichier:

PDF, 177 KB

english, 2000

4

General theory of exchange-broadened nmr line shapes II. Exploitation of invariance properties

Daniel A Kleier, Gerhard Binsch

Journal:

Journal of Magnetic Resonance (1969)

Année:

1969

Langue:

english

Fichier:

PDF, 1.00 MB

english, 1969

5

Conformational flexibility of antifungal atropisomeric strobilurin analogues: a quantum mechanical investigation

Ya-Jun Zheng, Daniel A. Kleier

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2005

Langue:

english

Fichier:

PDF, 236 KB

english, 2005

6

Conformational and intramolecular hydrogen bonding effects on post-emergence and pre-emergence selectivities of herbicidal pyrrole dicarboxylates

Tariq A. Andrea, David D. Stranz, Alex Yang, Daniel A. Kleier, Kanu M. Patel, James E. Powell, Thomas P. Price, Dennis S. Marynick

Journal:

Pest Management Science

Année:

1990

Langue:

english

Fichier:

PDF, 943 KB

english, 1990

7

Phloem mobility of xenobiotics. IV. Modelling of pesticide movement in plants

B. Terence Grayson, Daniel A. Kleier

Journal:

Pest Management Science

Année:

1990

Langue:

english

Fichier:

PDF, 671 KB

english, 1990

8

Phloem mobility of xenobiotics. V. Structural requirements for phloem-systemic pesticides

Daniel A. Kleier

Journal:

Pest Management Science

Année:

1994

Langue:

english

Fichier:

PDF, 795 KB

english, 1994

9

Phloem mobility of xenobiotics VI. A phloem-mobile pro-nematicide based on oxamyl exhibiting root-specific activation in transgenic tobacco

Francis C. Hsu, Kingmo Sun, Daniel A. Kleier, Max J. Fielding

Journal:

Pest Management Science

Année:

1995

Langue:

english

Fichier:

PDF, 1003 KB

english, 1995

10

Comments on orbital steering

Daniel A. Kleier, Steve Scheiner, William N. Lipscomb

Journal:

International Journal of Quantum Chemistry

Année:

1976

Langue:

english

Fichier:

PDF, 422 KB

english, 1976

11

Molecular orbital study of polypeptides. Conformational and electronic structure of polyglycine

Daniel A. Kleier, William N. Lipscomb

Journal:

International Journal of Quantum Chemistry

Année:

1977

Langue:

english

Fichier:

PDF, 596 KB

english, 1977

12

Localized molecular orbitals for polyatomic molecules

Daniel A. Kleier, David A. Dixon, William N. Lipscomb

Journal:

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

Année:

1975

Langue:

english

Fichier:

PDF, 705 KB

english, 1975

13

Polycyclic dinitriles: a novel class of potent GABAergic insecticides provides a new radioligand, [3H]BIDN

James J. Rauh, Caleb W. Holyoke, Daniel A. Kleier, James K. Presnail, Eric A. Benner, Daniel Cordova, Michael H. Howard, Alastair M. Hosie, Steven D. Buckingham, Howard A. Baylis, David B. Sattelle

Journal:

Invertebrate Neuroscience

Année:

1997

Langue:

english

Fichier:

PDF, 813 KB

english, 1997

14

Alpha-Melanocyte Stimulating Hormone Modulates Contact Hypersensitivity Responsiveness in C57/BL6 Mice.

Rheins, Lawrence A., Cotleur, Anne L., Kleier, Ruth S., Hoppenjans, William B., Saunder, Daniel N., Nordlund, James J.

Journal:

The Journal of Investigative Dermatology

Année:

1989

Fichier:

PDF, 1.44 MB

1989

15

Nitrogen analogs of cycloheptatrienes and norcaradienes. Nuclear magnetic resonance study of their thermodynamic and kinetic properties

Steigel, Alois, Sauer, Juergen, Kleier, Daniel A., Binsch, Gerhard

Journal:

Journal of the American Chemical Society

Année:

1972

Langue:

english

Fichier:

PDF, 1.05 MB

english, 1972

16

A facile retro-ene reaction of 5-(methoxyamino)-3-aryl-1,3,4-oxadiazol-2(3H)-ones

Daniel A. Kleier, Kurt H. Pilgram

Journal:

Journal of Heterocyclic Chemistry

Année:

1987

Fichier:

PDF, 331 KB

1987

17

Neonicotinoids: insecticides acting on insect nicotinic acetylcholine receptors

Kazuhiko Matsuda, Steven D. Buckingham, Daniel Kleier, James J. Rauh, Marta Grauso, David B. Sattelle

Journal:

Trends in Pharmacological Sciences

Année:

2001

Langue:

english

Fichier:

PDF, 103 KB

english, 2001

18

FORTRAN program for plotting dot diagrams of electron density

Jewett, K. A., Kleier, Daniel A.

Journal:

Journal of Chemical Education

Année:

1978

Langue:

english

Fichier:

PDF, 618 KB

english, 1978

19

Strained heterocyclic systems. 10. Photoelectron spectra and theoretical studies of bonding in strained quinolines

Moomaw, William R., Kleier, Daniel A., Markgraf, J. Hodge, Thoman, John W., Ridyard, J. Neil A.

Journal:

Journal of Physical Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 833 KB

english, 1988

20

The electronic structure of nitro compounds

Daniel A. Kleier, Mark A. Lipton

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1984

Langue:

english

Fichier:

PDF, 680 KB

english, 1984

21

The electronic structure of nitromethane A multiconfiguration self-consistent field study

Dennis S. Marynick, Asok K. Ray, John L. Fry, Daniel A. Kleier

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1984

Langue:

english

Fichier:

PDF, 259 KB

english, 1984

22

Electronic structure and conformational analysis of paraquat in three oxidation states

Daniel A. Kleier, George H. Weeks

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1986

Langue:

english

Fichier:

PDF, 445 KB

english, 1986

23

Molecular orbital studies of enzyme activity. 2. Nucleophilic attack on carbonyl systems with comments on orbital steering

Scheiner, Steve, Lipscomb, William N., Kleier, Daniel A.

Journal:

Journal of the American Chemical Society

Année:

1976

Langue:

english

Fichier:

PDF, 945 KB

english, 1976

24

Restricted rotation in hydroxyphenyl ketones and fomaldehydes

Antypas, William G., Siukola, Leila V. M., Kleier, Daniel A.

Journal:

Journal of Organic Chemistry

Année:

1981

Langue:

english

Fichier:

PDF, 791 KB

english, 1981

25

Computational Characterization of Metal Binding Groups for Metalloenzyme Inhibitors

Dobbs, Kerwin D., Rinehart, Amy M., Howard, Michael H., Zheng, Ya-Jun, Kleier, Daniel A.

Journal:

Journal of Chemical Theory and Computation

Année:

2006

Langue:

english

Fichier:

PDF, 249 KB

english, 2006

26

Localized Molecular Orbital Description of Nitrogen Lone Pairs

Daniel A. Kleier, John H. Hall, Thomas A. Halgren and William N. Lipscomb

Journal:

Proceedings of the National Academy of Sciences

Année:

1974

Langue:

english

Fichier:

PDF, 377 KB

english, 1974

27

Molecular Orbital Studies of Enzyme Activity: I: Charge Relay System and Tetrahedral Intermediate in Acylation of Serine Proteinases

Steve Scheiner, Daniel A. Kleier and William N. Lipscomb

Journal:

Proceedings of the National Academy of Sciences

Année:

1975

Langue:

english

Fichier:

PDF, 934 KB

english, 1975

28

Theoretical study of dimeric forms of ground-state benzene molecules

Engelke, Ray, Hay, P. Jeffrey, Kleier, Daniel A., Wadt, Willard R.

Journal:

Journal of the American Chemical Society

Année:

1984

Langue:

english

Fichier:

PDF, 916 KB

english, 1984

29

3-Allyl-4-aryl-1,3,4-oxa(and thia)diazolidine-2,5-diones and thio analogs via a facile polyhetero-Claisen rearrangement

Pilgram, Kurt H., Skiles, Richard D., Kleier, Daniel A.

Journal:

Journal of Organic Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 490 KB

english, 1988

30

Speed and accuracy in molecular orbital calculations. A comparison of CNDO/2, INDO, PRDDO, STO-3G, and other methods, including AAMOM, VRDDO, and ESE MO

Halgren, Thomas A., Kleier, Daniel A., Hall, John H., Brown, Leo D., Lipscomb, William N.

Journal:

Journal of the American Chemical Society

Année:

1978

Langue:

english

Fichier:

PDF, 1.81 MB

english, 1978

31

Dynamic nuclear magnetic resonance studies on complex spin systems. Degenerate valence isomerization of a 3,4-diazanorcaradiene

Kleier, Daniel A., Binsch, Gerhard., Steigel, Alois., Sauer, Juergen.

Journal:

Journal of the American Chemical Society

Année:

1970

Langue:

english

Fichier:

PDF, 270 KB

english, 1970

32

2-Methylcinnolinium herbicides: effect of 2-methylcinnolinium-4-(O-methylphosphonate) on photosynthetic electron transport

Gardner, Gary., Steffens, James J., Grayson, B. Terence., Kleier, Daniel A.

Journal:

Journal of Agricultural and Food Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 449 KB

english, 1992

33

Molecular structure of mercurous halides: mercurous fluoride and mercurous chloride

Kleier, Daniel A., Wadt, Williard R.

Journal:

Journal of the American Chemical Society

Année:

1980

Langue:

english

Fichier:

PDF, 681 KB

english, 1980

34

Novel photoreactions of an insecticidal nitromethylene heterocycle

Kleier, Daniel, Holden, Ian, Casida, John E., Ruzo, Luis O.

Journal:

Journal of Agricultural and Food Chemistry

Année:

1985

Langue:

english

Fichier:

PDF, 363 KB

english, 1985

35

Localized orbitals in large boron hydrides. Hexadecaborane and related molecules

Dixon, David A., Kleier, Daniel A., Halgren, Thomas A., Lipscomb, William N.

Journal:

Journal of the American Chemical Society

Année:

1974

Langue:

english

Fichier:

PDF, 336 KB

english, 1974

36

Stereochemical rigidity and isomerization in tetraborane(4) and tetrafluorotetraborane(4). A theoretical study

Kleier, Daniel A., Bicerano, Josef, Lipscomb, William N.

Journal:

Inorganic Chemistry

Année:

1980

Langue:

english

Fichier:

PDF, 389 KB

english, 1980

37

Fluxional behavior in octahydrooctaborate(2-). A theoretical study

Kleier, Daniel A., Lipscomb, William N.

Journal:

Inorganic Chemistry

Année:

1979

Langue:

english

Fichier:

PDF, 977 KB

english, 1979

38

Localized molecular orbitals for carbon dioxide and carbonate(2-) ion. A comparison of localization types and a comment on isoelectronic structures

Brown, Leo D., Kleier, Daniel A., Lipscomb, William N.

Journal:

Journal of the American Chemical Society

Année:

1977

Langue:

english

Fichier:

PDF, 647 KB

english, 1977

39

Localized orbitals in boron fluorides. Highly polarized boron-fluorine double and triple bonds

Hall, John H., Halgren, Thomas A., Kleier, Daniel A., Lipscomb, William N.

Journal:

Inorganic Chemistry

Année:

1974

Langue:

english

Fichier:

PDF, 288 KB

english, 1974

40

Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening

Simmons, Kirk, Kinney, John, Owens, Aaron, Kleier, Daniel A., Bloch, Karen, Argentar, Dave, Walsh, Alicia, Vaidyanathan, Ganesh

Journal:

Journal of Chemical Information and Modeling

Année:

2008

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2008

41

Localized excitations and the geometry of the n.pi.* excited states of pyrazine

Kleier, Daniel A., Martin, Richard L., Wadt, Willard R., Moomaw, William R.

Journal:

Journal of the American Chemical Society

Année:

1982

Langue:

english

Fichier:

PDF, 1.58 MB

english, 1982

42

Electronic states of 2-methylenecyclopentane-1,3-diyl and trimethylenemethane

Dixon, David A., Dunning, Thom H., Eades, Robert A., Kleier, Daniel A.

Journal:

Journal of the American Chemical Society

Année:

1981

Langue:

english

Fichier:

PDF, 428 KB

english, 1981

43

A theoretical study of possible benzene dimerizations under high-pressure conditions

Engelke, Ray, Hay, P. Jeffrey, Kleier, Daniel A., Wadt, Willard R.

Journal:

The Journal of Chemical Physics

Année:

1983

Langue:

english

Fichier:

PDF, 947 KB

english, 1983

44

Phloem Mobility of Xenobiotics: II. Bioassay Testing of the Unified Mathematical Model

Francis C. Hsu, Daniel A. Kleier and Wayne R. Melander

Journal:

PLANT PHYSIOLOGY

Année:

1988

Langue:

english

Fichier:

PDF, 923 KB

english, 1988

45

Salicylic Acid Is a Systemic Signal and an Inducer of Pathogenesis-Related Proteins in Virus-Infected Tobacco

Nasser Yalpani, Paul Silverman, T. Michael A. Wilson, Daniel A. Kleier and Ilya Raskin

Journal:

Année:

1991

Langue:

english

Fichier:

PDF, 1.58 MB

english, 1991

46

Correction: Phloem Mobility of Xenobiotics: Mathematical Model Unifying the Weak Acid and Intermediate Permeability Theories

Daniel A. Kleier

Journal:

PLANT PHYSIOLOGY

Année:

1988

Langue:

english

Fichier:

PDF, 1.05 MB

english, 1988

47

ChemInform Abstract: LOCALIZED ORBITALS IN BORON FLUORIDES, HIGHLY POLARIZED BORON-FLUORINE DOUBLE AND TRIPLE BONDS

HALL, JOHN H. JUN., HALGREN, THOMAS A., KLEIER, DANIEL A., LIPSCOMB, WILLIAM N.

Journal:

Chemischer Informationsdienst

Année:

1974

Fichier:

PDF, 103 KB

1974

48

ChemInform Abstract: STICKSTOFF-ANALOGE VON CYCLOHEPTATRIENEN UND NORCARADIENEN, NMR-UNTERSUCHUNG IHRER THERMODYNAMISCHEN UND KINETISCHEN EIGENSCHAFTEN

STEIGEL, ALOIS, SAUER, JUERGEN, KLEIER, DANIEL A., BINSCH, GERHARD

Journal:

Chemischer Informationsdienst

Année:

1972

Fichier:

PDF, 216 KB

1972

49

ChemInform Abstract: LOCALIZED ORBITALS IN LARGE BORON HYDRIDES, B16H20 AND RELATED MOLECULES

DIXON, DAVID A., KLEIER, DANIEL A., HALGREN, THOMAS A., LIPSCOMB, WILLIAM N.

Journal:

Chemischer Informationsdienst

Année:

1974

Fichier:

PDF, 204 KB

1974