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1

Ionization energy reductions in small 2,5-dihydroxybenzoic acid–proline clusters

Gary R. Kinsel, Richard Knochenmuss, Patrick Setz, C. Mark Land, Sor-Koon Goh, Edet F. Archibong, Jon H. Hardesty, Dennis S. Marynick

Journal:

Journal of Mass Spectrometry

Year:

2002

Language:

english

File:

PDF, 224 KB

english, 2002

2

Computational estimates of the gas-phase acidities of dihydroxybenzoic acid radical cations and their corresponding neutral species

Faten H. Yassin, Dennis S. Marynick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 538 KB

english, 2003

3

Electron Affinity of the Methyl Radical: Structures of CH3and CH3-

Dennis S. Marynick and David A. Dixon

Journal:

Proceedings of the National Academy of Sciences

Year:

1977

Language:

english

File:

PDF, 761 KB

english, 1977

4

A comparative computational study of matrix-peptide interactions in MALDI mass spectrometry: the interaction of four tripeptides with the MALDI matrices 2,5-dihyroxybenzoic acid, α-cyano-4-hydroxy-cinnamic acid and 3,5-dihyroxybenzoic acid

Ueno-Noto, Kaori, Marynick, Dennis S.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 605 KB

english, 2009

5

Paramagnetic resonance hyperfine structure of hexachloroprotactinate(IV)

Arratia-Perez, Ramiro, Marynick, Dennis S.

Journal:

Physical Review B

Year:

1988

Language:

english

File:

PDF, 875 KB

english, 1988

6

Titanium and copper in Si: Barriers for diffusion and interactions with hydrogen

Woon, David E., Marynick, Dennis S., Estreicher, Stefan K.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 682 KB

english, 1992

7

Interstitial hydrogen in diamond: A detailed Hartree-Fock analysis

Estreicher, S., Ray, A. K., Fry, J. L., Marynick, Dennis S.

Journal:

Physical Review B

Year:

1986

Language:

english

File:

PDF, 1014 KB

english, 1986

8

Hydrogen passivation of shallow acceptors and donors in c -Si: Comparisons and trends

Estreicher, Stefan K., Throckmorton, L., Marynick, Dennis S.

Journal:

Physical Review B

Year:

1989

Language:

english

File:

PDF, 502 KB

english, 1989

9

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions. I. Electrostatic potential derived atomic charges

Marynick, Dennis S.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 197 KB

english, 1997

10

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: II. Electrostatic potentials inside the molecular van der Waals envelope

Marynick, Dennis S.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 340 KB

english, 1997

11

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of thePESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I

Marynick, Dennis S.

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 220 KB

english, 1998

12

Nonempirical wave functions for very large molecules. I. The PRDDO/M method

Agnes Derecskei-Kovacs, Dennis S. Marynick

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 795 KB

english, 1996

13

Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method

Agnes Derecskei-Kovacs, David E. Woon, Dennis S. Marynick

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 211 KB

english, 1997

14

Density Functional Study of the Structures of Lead Sulfide Clusters (PbS)n (n = 1—9).

Hongxia Zeng, Zoltan A. Schelly, Kaori Ueno-Noto, Dennis S. Marynick

Journal:

Year:

2005

File:

PDF, 8 KB

2005

15

Ability of fullerenes to act as η6 ligands in transition metal complexes. A comparative PM3(tm)–density functional theory study

Sor-Koon Goh, Dennis S. Marynick

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 113 KB

english, 2001

16

Localized molecular orbital studies of transition metal complexes. II: Simple π-accepting ligands

Carol M. Kirkpatrick, Dennis S. Marynick

Journal:

Journal of Computational Chemistry

Year:

1985

Language:

english

File:

PDF, 539 KB

english, 1985

17

Systematic errors in the total energy of molecular wave functions calculated within the PRDDO approximations

Linda Throckmorton, Dennis S. Marynick

Journal:

Journal of Computational Chemistry

Year:

1985

Language:

english

File:

PDF, 386 KB

english, 1985

18

Extended basis sets for the transition metals yttrium through cadmium

Lillian M. Hansen, Dennis S. Marynick

Journal:

Journal of Computational Chemistry

Year:

1990

Language:

english

File:

PDF, 494 KB

english, 1990

19

Convergence in orbital localization procedures

Dennis S. Marynick, Eugene Switkes

Journal:

Chemical Physics Letters

Year:

1972

Language:

english

File:

PDF, 271 KB

english, 1972

20

A Theoretical study of the structure and inversion barrier of PLi3

Dennis S. Marynick

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 251 KB

english, 1980

21

Calculated inversion barrier of AsF3

Dennis S. Marynick

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 283 KB

english, 1980

22

Equilibrium geometries of transition metal complexes. A comparison of approximate molecular orbital theory and experiment

Dennis S. Marynick, Frank U. Axe, Carol M. Kirkpatrick, Linda Throckmorton

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 447 KB

english, 1983

23

Electronic structure calculations on RNO2 species, R = H, CH3, NH2, HO, and F

Dennis S. Marynick, Asok K. Ray, John L. Fry

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 405 KB

english, 1985

24

Localized molecular orbitals and electronic structure of buckminsterfullerene

Dennis S. Marynick, S. Estreicher

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 348 KB

english, 1986

25

A comparison of calculated and experimental metal-ligand bond lengths in early transition-metal complexes using the method of partial retention of diatomic differential overlap

Dennis S. Marynick, Robert D. Reid

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 275 KB

english, 1986

26

Energetics of the reaction Mn(H)(CO)→Mn(HCO)

Frank U. Axe, Dennis S. Marynick

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 371 KB

english, 1987

27

Calculated inversion barriers and proton affinities for P(CH3)3 and P(C6H5)3

Cynthia A. Jolly, Fora Chan, Dennis S. Marynick

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 419 KB

english, 1990

28

Theoretical estimates of the η6 bonding capability of buckminsterfullerene in transition metal complexes

Jimmy R. Rogers, Dennis S. Marynick

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 272 KB

english, 1993

29

The performance of a variety of density functional and ab initio methods on the structural problem of beryllium borohydride

Agnes Derecskei-Kovacs, Dennis S. Marynick

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 561 KB

english, 1994

30

NMR coupling, hybrid orbital character, and bond distances in boron hydrides

Thomas Onak, John B Leach, Stephen Anderson, Michael J Frisch, Dennis Marynick

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 697 KB

english, 1969

31

Ab initio self consistent field studies of metal-phosphate complexes

Dennis S. Marynick

Journal:

Journal of Molecular Structure

Year:

1977

Language:

english

File:

PDF, 229 KB

english, 1977

32

On the electronic structure of planar fluorinated amines and phosphines

Dennis S. Marynick, David C. Rosen, Joel F. Liebman

Journal:

Journal of Molecular Structure

Year:

1983

Language:

english

File:

PDF, 289 KB

english, 1983

33

Mechanism of acid-induced decomposition of 2-hydroxyethyl- and 2-alkoxyethyl-cobaloximes

Kenneth L. Brown, Sheela Ramamurthy, Dennis S. Marynick

Journal:

Journal of Organometallic Chemistry

Year:

1985

Language:

english

File:

PDF, 1.14 MB

english, 1985

34

A computational study of the thermodynamic properties of sinapic and ferulic acids and their corresponding radical cations

Faten H. Yassin, Dennis S. Marynick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 168 KB

english, 2006

35

On the structure and electron photodetachment spectra of Ga3P− and Ga3As−

Edet F Archibong, Alain St-Amant, Sor Koon Goh, Dennis S Marynick

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 128 KB

english, 2002

36

Electronic structure of AlP3 and AlP3−

Edet F Archibong, Sor Koon Goh, Dennis S Marynick

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 92 KB

english, 2002

37

C-13 and P-31 NMR studies of 13CN-cyanocobalamin in sulfuric acid-water mixtures

Kenneth L Brown, Janette M Hakimi, Dennis S Marynick

Journal:

Inorganica Chimica Acta

Year:

1983

Language:

english

File:

PDF, 380 KB

english, 1983

38

A comparative DFT-MP2 study of the Creutz–Taube ion and related systems

Jon Hardesty, Sor Koon Goh, Dennis S Marynick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

39

Electrochemical synthesis and optical analysis of poly[(2,2′-dithienyl)-5,5′-diylvinylene]

Maria Martinez, John R. Reynolds, Sanjay Basak, Douglas A. Black, Dennis S. Marynick, Martin Pomerantz

Journal:

Journal of Polymer Science Part B: Polymer Physics

Year:

1988

Language:

english

File:

PDF, 553 KB

english, 1988

40

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

41

Electronic structure of the ditelluromercurate(II) Zintl anion. A scattered-wave-X.alpha. study

Axe, Frank U., Marynick, Dennis S.

Journal:

Inorganic Chemistry

Year:

1987

Language:

english

File:

PDF, 878 KB

english, 1987

42

Potentially stable carbenes: a theoretical study of pyrazol-ylidenes

Lisa L. Wall, H.V.Rasika Dias, Dennis S. Marynick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 468 KB

english, 1995

43

Electronic structure of the coenzyme vitamin B12 and related systems Part II: A corrin model system

Lillian M. Hansen, Agnes Derecskei-Kovacs, Dennis S. Marynick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 359 KB

english, 1998

44

A theoretical study of the structures and inversion barriers of CF3− and SiF3−

Dennis S. Marynick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1982

Language:

english

File:

PDF, 499 KB

english, 1982

45

On the electronic structure of planar fluorinated amines and phosphines

Dennis S. Marynick, David C. Rosen, Joel F. Liebman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 273 KB

english, 1983

46

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

47

Localized molecular orbitals of simple metal-olefin complexes

Dennis S. Marynick, Carol M. Kirkpatrick

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 687 KB

english, 1988

48

Theoretical study of cis-trans isomerization in simple transition-metal complexes

Marynick, Dennis S., Askari, Sasan, Nickerson, David F.

Journal:

Inorganic Chemistry

Year:

1985

Language:

english

File:

PDF, 383 KB

english, 1985

49

Localized molecular orbital studies of transition metal complexes. 1. Simple octahedral complexes of general formula (NH3)5M-L, M = Sc3+, Cr0, Mn+, Fe2+, Co3+, or Zn2+, and L = H-, NH3, CH3-, F-, Cl-, or H2O

Marynick, Dennis S., Kirkpatrick, Carol M.

Journal:

Journal of Physical Chemistry

Year:

1983

Language:

english

File:

PDF, 988 KB

english, 1983

50

Metal-Assisted Pyramidal Inversion in Metal-Phosphido Complexes

Rogers, Jimmy R., Wagner, Timothy P. S., Marynick, Dennis S.

Journal:

Inorganic Chemistry

Year:

1994

Language:

english

File:

PDF, 2.84 MB

english, 1994