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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

Year:

1974

Language:

english

File:

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

Year:

1977

Language:

english

File:

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

Year:

2000

Language:

english

File:

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)

Year:

1969

Language:

english

File:

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

Year:

2005

Language:

english

File:

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

Year:

1990

Language:

english

File:

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

Year:

1990

Language:

english

File:

PDF, 671 KB

english, 1990

8

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

Daniel A. Kleier

Journal:

Pest Management Science

Year:

1994

Language:

english

File:

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

Year:

1995

Language:

english

File:

PDF, 1003 KB

english, 1995

10

Comments on orbital steering

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

Journal:

International Journal of Quantum Chemistry

Year:

1976

Language:

english

File:

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

Year:

1977

Language:

english

File:

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)

Year:

1975

Language:

english

File:

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

Year:

1997

Language:

english

File:

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

Year:

1989

File:

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

Year:

1972

Language:

english

File:

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

Year:

1987

File:

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

Year:

2001

Language:

english

File:

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

Year:

1978

Language:

english

File:

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

Year:

1988

Language:

english

File:

PDF, 833 KB

english, 1988

20

The electronic structure of nitro compounds

Daniel A. Kleier, Mark A. Lipton

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1984

Language:

english

File:

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

Year:

1984

Language:

english

File:

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

Year:

1986

Language:

english

File:

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

Year:

1976

Language:

english

File:

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

Year:

1981

Language:

english

File:

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

Year:

2006

Language:

english

File:

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

Year:

1974

Language:

english

File:

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

Year:

1975

Language:

english

File:

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

Year:

1984

Language:

english

File:

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

Year:

1988

Language:

english

File:

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

Year:

1978

Language:

english

File:

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

Year:

1970

Language:

english

File:

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

Year:

1992

Language:

english

File:

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

Year:

1980

Language:

english

File:

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

Year:

1985

Language:

english

File:

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

Year:

1974

Language:

english

File:

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

Year:

1980

Language:

english

File:

PDF, 389 KB

english, 1980

37

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

Kleier, Daniel A., Lipscomb, William N.

Journal:

Inorganic Chemistry

Year:

1979

Language:

english

File:

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

Year:

1977

Language:

english

File:

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

Year:

1974

Language:

english

File:

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

Year:

2008

Language:

english

File:

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

Year:

1982

Language:

english

File:

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

Year:

1981

Language:

english

File:

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

Year:

1983

Language:

english

File:

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

Year:

1988

Language:

english

File:

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:

Year:

1991

Language:

english

File:

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

Year:

1988

Language:

english

File:

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

Year:

1974

File:

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

Year:

1972

File:

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

Year:

1974

File:

PDF, 204 KB

1974