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51

Investigation of intermolecular interactions based on the atomic statistical model

Elżbieta Radzio-Andzelm

Journal:

International Journal of Quantum Chemistry

Year:

1981

Language:

english

File:

PDF, 550 KB

english, 1981

52

Chemisorption of O and O2 on Ag(110): An LCGTO-LSD cluster study

A. Selmani, J. Andzelm, D. R. Salahub

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 739 KB

english, 1986

53

Hydrogen chemisorption on, and diffusion through, palladium clusters

N. A. Baykara, J. Andzelm, D. R. Salahub, S. Z. Baykara

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 421 KB

english, 1986

54

Chemisorption of CO on Pd(100): An lcgto-lsd cluster study

J. Andzelm, D. R. Salahub

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 748 KB

english, 1986

55

Electronic structure calculations of 1,3-dipolar cycloadditions using density functional and Hartree–Fock methods

Carlos Sosa, Jan Andzelm, Chengteh Lee, James F. Blake, B. L. Chenard, Todd W. Butler

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 712 KB

english, 1994

56

A density functional study of chemical reactions

Jan Andzelm, Jon Baker, Andrew Scheiner, Michael Wrinn

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 1.02 MB

english, 1995

57

Quantum technology in catalysis

Xenophon Krokidis, Jan W. Andzelm, Niranjan Govind, V. Milman

Journal:

Applied Catalysis A: General

Year:

2005

Language:

english

File:

PDF, 507 KB

english, 2005

58

Geometry optimization of solids using delocalized internal coordinates

Jan Andzelm, R.D. King-Smith, George Fitzgerald

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 126 KB

english, 2001

59

Heterogeneous catalysis: looking forward with molecular simulation

J.W. Andzelm, A.E. Alvarado-Swaisgood, F.U. Axe, M.W. Doyle, G. Fitzgerald, C.M. Freeman, A.M. Gorman, J.-R. Hill, C.M. Kölmel, S.M. Levine, P.W. Saxe, K. Stark, L. Subramanian, M.A. van Daelen, E. Wi

Journal:

Catalysis Today

Year:

1999

Language:

english

File:

PDF, 1.49 MB

english, 1999

60

Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores

Andzelm, Jan, Rinderspacher, Berend C., Rawlett, Adam, Dougherty, Joseph, Baer, Roi, Govind, Niranjan

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 376 KB

english, 2009

61

Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies

Andzelm, J., Wimmer, E.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.90 MB

english, 1992

62

Fast protocol for equilibration of entangled and branched polymer chains

Yelena R. Sliozberg, Jan W. Andzelm

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 500 KB

english, 2012

63

The catalytic subunit of cAMP-dependent protein kinase: prototype for an extended network of communication

Christopher M. Smith, Elzbieta Radzio-Andzelm, Madhusudan, Pearl Akamine, Susan S. Taylor

Journal:

Progress in Biophysics and Molecular Biology

Year:

1999

Language:

english

File:

PDF, 631 KB

english, 1999

64

Catalytic Subunit of Cyclic AMP-Dependent Protein Kinase: Structure and Dynamics of the Active Site Cleft

Susan S Taylor, Elzbieta Radzio-Andzelm, Madhusudan, Xiaodong Cheng, Lynn Ten Eyck, Narendra Narayana

Journal:

Pharmacology & Therapeutics

Year:

1999

Language:

english

File:

PDF, 815 KB

english, 1999

65

Three protein kinase structures define a common motif

Susan Serota Taylor, Elzbieta Radzio-Andzelm

Journal:

Year:

1994

Language:

english

File:

PDF, 1.59 MB

english, 1994

66

Bound to activate: conformational consequences of cyclin binding to CDK2

E.Radzio Andzelm, J Lew, S Taylor

Journal:

Year:

1995

Language:

english

File:

PDF, 899 KB

english, 1995

67

Dynamics of cAMP-Dependent Protein Kinase

Johnson, David A., Akamine, Pearl, Radzio-Andzelm, Elzbieta, Madhusudan,, Taylor, Susan S.

Journal:

Chemical Reviews

Year:

2001

Language:

english

File:

PDF, 1.31 MB

english, 2001

68

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Godbout, Nathalie, Salahub, Dennis R., Andzelm, Jan, Wimmer, Erich

Journal:

Canadian Journal of Chemistry

Year:

1992

Language:

english

File:

PDF, 816 KB

english, 1992

69

Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials

Yelena R. Sliozberg, Timothy W. Sirk, John K. Brennan, Jan W. Andzelm

Journal:

Journal of Polymer Science Part B: Polymer Physics

Year:

2012

Language:

english

File:

PDF, 222 KB

english, 2012

70

A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds

Sosa, Carlos, Andzelm, Jan, Elkin, Brad C., Wimmer, Erich, Dobbs, Kerwin D., Dixon, David A.

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 875 KB

english, 1992

71

Surface extended energy loss fine structure and local spin density investigation of carbidic carbon on the Ni(100) surface

G. Chiarello, J. Andzelm, R. Fournier, N. Russo, D.R. Salahub

Journal:

Surface Science

Year:

1988

Language:

english

File:

PDF, 406 KB

english, 1988

72

Interaction of atomic hydrogen with cluster models of Pd, Rh and bimetallic PdSn and RhSn catalysts

Jan Andzelm, Alain Rochefort, Nino Russo, Dennis R. Salahub

Journal:

Surface Science

Year:

1990

Language:

english

File:

PDF, 588 KB

english, 1990

73

Madelung and dispersion contributions to the binding energy of an ion on the unrelaxed (100) and (110) faces of the NaCl-type crystal

Lucjan Piela, Jan Andzelm

Journal:

Surface Science

Year:

1979

Language:

english

File:

PDF, 621 KB

english, 1979

74

Molecular orbital study of the chemisorption of hydrogen on platinum surfaces

Journal:

Surface Science

Year:

1981

Language:

english

File:

PDF, 1020 KB

english, 1981

75

Preparation of small atomic Gaussian basis sets for molecular calculations

Jan Andzelm, Elżbieta Radzio-Andzelm, Mariusz Klobukowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 202 KB

english, 1983

76

A Density Functional Study of the Receptor−Ligand Interaction: Stabilization Energy in Ammonium Salt−Aromatic Interactions

Inoue, Yoshihisa, Sugio, Shigetoshi, Andzelm, Jan, Nakamura, Norifumi

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 46 KB

english, 1998

77

Optical Properties of Phthalocyanine and Naphthalocyanine Compounds †

Andzelm, Jan, Rawlett, Adam M., Orlicki, Joshua A., Snyder, James F., Baldridge, Kim K.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 160 KB

english, 2007

78

Effect of polymer solvent on the mechanical properties of entangled polymer gels: Coarse-grained molecular simulation

Sliozberg, Yelena R., Mrozek, Randy A., Schieber, Jay D., Kröger, Martin, Lenhart, Joseph L., Andzelm, Jan W.

Journal:

Year:

2013

Language:

english

File:

PDF, 565 KB

english, 2013

79

Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene

Rosch, Thomas W., Brennan, John K., Izvekov, Sergei, Andzelm, Jan W.

Journal:

Physical Review E

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

80

Density Functional Methods in Chemistry || Nucleophilic Attacks on Maleic Anhydride: A Density Functional Theory Approach

Labanowski, Jan K., Andzelm, Jan W.

Year:

1991

Language:

english

File:

PDF, 977 KB

english, 1991

81

Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation

Henz, Brian J., Chung, Peter W., Andzelm, Jan W., Chantawansri, Tanya L., Lenhart, Joseph L., Beyer, Frederick L.

Journal:

Year:

2011

Language:

english

File:

PDF, 912 KB

english, 2011

82

Effect of Adsorbates on Field Emission from Carbon Nanotubes

Maiti, Amitesh, Andzelm, Jan, Tanpipat, Noppawan, von Allmen, Paul

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 200 KB

english, 2001

83

Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics

Chantawansri, Tanya L., Sirk, Timothy W., Byrd, Edward F. C., Andzelm, Jan W., Rice, Betsy M.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.92 MB

english, 2012

84

Domain movements in protein kinases

Cox, Sarah, Radzio-Andzelm, Elzbieta, Taylor, Susan Serota

Journal:

Current Opinion in Structural Biology

Year:

1994

Language:

english

File:

PDF, 4.17 MB

english, 1994

85

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

Andzelm, Jan, Kölmel, Christoph, Klamt, Andreas

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 407 KB

english, 1995

86

Cation-Induced Hydrogels of Cellulose Nanofibrils with Tunable Moduli

Dong, Hong, Snyder, James F., Williams, Kristen S., Andzelm, Jan W.

Journal:

Biomacromolecules

Year:

2013

Language:

english

File:

PDF, 1.52 MB

english, 2013

87

First principles investigation of water adsorption and charge transfer on III–V(110) semiconductor surfaces

Williams, Kristen S., Lenhart, Joseph L., Andzelm, Jan W., Bandara, Sumith V., Baril, Neil F., Henry, Nathan C., Tidrow, Meimei Z.

Journal:

Surface Science

Year:

2014

Language:

english

File:

PDF, 2.41 MB

english, 2014

88

Molecular modeling study of sulfonated SIBS triblock copolymers

Andzelm, Jan, Sloan, James, Napadensky, Eugene, Mcknight, Steven, Rigby, David

Journal:

Molecular Simulation

Year:

2006

Language:

english

File:

PDF, 419 KB

english, 2006

89

Rheological predictions of network systems swollen with entangled solvent

Katzarova, Maria, Andreev, Marat, Sliozberg, Yelena R., Mrozek, Randy A., Lenhart, Joseph L., Andzelm, Jan W., Schieber, Jay D.

Journal:

Year:

2014

Language:

english

File:

PDF, 557 KB

english, 2014

90

Chemisorption and diffusion of atomic hydrogen in and on cluster models of palladium, rhodium and bimetallic palladium tin, rhodium tin, and rhodium zinc catalysts

Rochefort, Alain, Andzelm, Jan, Russo, Nino, Salahub, Dennis R.

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 1.03 MB

english, 1990

91

Role of entanglements and bond scission in high strain-rate deformation of polymer gels

Sliozberg, Yelena R., Hoy, Robert S., Mrozek, Randy A., Lenhart, Joseph L., Andzelm, Jan W.

Journal:

Year:

2014

Language:

english

File:

PDF, 946 KB

english, 2014

92

High strain rate mechanical properties of a cross-linked epoxy across the glass transition

Sirk, Timothy W., Khare, Ketan S., Karim, Mir, Lenhart, Joseph L., Andzelm, Jan W., McKenna, Gregory B., Khare, Rajesh

Journal:

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

93

DFT study of metal-complex structural variation on tensile force profiles

Rinderspacher, B. Christopher, Andzelm, Jan W., Lambeth, Robert H.

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 412 KB

english, 2012

94

DFT study of metal cation-induced hydrogelation of cellulose nanofibrils

Williams, Kristen S., Andzelm, Jan W., Dong, Hong, Snyder, James F.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

95

Nonlinear mechanics of thermoreversibly associating dendrimer glasses

Srikanth, Arvind, Hoy, Robert S., Rinderspacher, Berend C., Andzelm, Jan W.

Journal:

Physical Review E

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

96

Combined Quantum Mechanics: Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler−Natta Catalysts

Maiti, Amitesh, Sierka, Marek, Andzelm, Jan, Golab, Joe, Sauer, Joachim

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 122 KB

english, 2000

97

Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace

Rinderspacher, B. Christopher, Andzelm, Jan, Rawlett, Adam, Dougherty, Joseph, Beratan, David N., Yang, Weitao

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 3.48 MB

english, 2009

98

[IEEE 2008 DoD HPCMP Users Group Conference - Seattle, WA, USA (2008.07.14-2008.07.17)] 2008 DoD HPCMP Users Group Conference - Performance of DFT Methods in the Calculation of Optical Spectra of Chromophores

Andzelm, Jan, Rawlett, Adam, Dougherty, Joseph, Govind, Niranjan

Year:

2008

Language:

english

File:

PDF, 346 KB

english, 2008

99

Surface Orientation of Polystyrene Based Polymers: Steric Effects from Pendant Groups on the Phenyl Ring

Lenhart, Joseph L., Fischer, Daniel A., Chantawansri, Tanya L., Andzelm, Jan W.

Journal:

Year:

2012

Language:

english

File:

PDF, 3.14 MB

english, 2012

100

Theoretical Characterization of Olefin Metathesis in the Bis-dicyclopentadienyltitanium(IV) System by Density Functional Theory

Axe, Frank U., Andzelm, Jan W.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 133 KB

english, 1999