J. Andzelm

发表

DFT Study of H2 Combustion on alphaAl2O3 Supported Pt Clusters

D. Vlachos, J. Synowczynski, J. Andzelm, 2008 .

Novel Mechanism for the Dissociation of H2O and the Diffusion of O and H along the aAl2O3 (0001) Surface

D. Vlachos, J. Synowczynski, J. Andzelm, 2008, 2008 DoD HPCMP Users Group Conference.

A study of some organic reactions using density functional theory

J. Baker, J. Andzelm, M. Muir, 1995 .

A generalized synchronous transit method for transition state location

N. Govind, G. Fitzgerald, J. Andzelm, 2003 .

Phase behavior of SEBS triblock copolymer gels

Joseph L. Lenhart, J. Ilavsky, J. Lenhart, 2011 .

AIREBO-M: a reactive model for hydrocarbons at extreme pressures.

M. Robbins, J. Andzelm, Thomas C. O’Connor, 2015, The Journal of chemical physics.

Nanotube-based gas sensors - role of structural defects

Niranjan Govind, Amitesh Maiti, Jan Andzelm, 2006 .

Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution

Michael A. Bukatin, A. T. Hagler, Alexander A. Rashin, 1994 .

Optical Properties of Phthalocyanine and Naphthalocyanine Compounds.

A. Rawlett, K. Baldridge, J. Snyder, 2007, Journal of chemical theory and computation.

Effect of Substituents on UV-Vis Spectra and RSA Properties of Phthalocyanine Compounds

A. Rawlett, K. Baldridge, J. Snyder, 2007 .

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

David A. Dixon, Erich Wimmer, Jan Andzelm, 1992 .

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

Andreas Klamt, Jan W. Andzelm, A. Klamt, 1995 .

Macroscopic Modeling of A3B15A3 Triblock Copolymers in B Solvent

Joseph L. Lenhart, J. Lenhart, J. Andzelm, 2010 .

A density functional study of the glycine molecule: Comparison with post‐Hartree–Fock calculations and experiment

D. Nguyen, A. Hagler, D. Salahub, 1997 .

A density functional study of chemical reactions

J. Baker, A. Scheiner, J. Andzelm, 1995 .

Bonding of cysteamine on InAs surfaces

D. Fischer, M. Tidrow, D. Knorr, 2018, Applied Surface Science.

Chemical and physical passivation of type II strained-layer superlattice devices by means of thiolated self-assembled monolayers and polymer encapsulates

Eric C. Nallon, M. Tidrow, D. Knorr, 2015 .

Use of 3-aminopropyltriethoxysilane deposited from aqueous solution for surface modification of III-V materials

Joseph L. Lenhart, J. Woicik, D. Fischer, 2014 .

Model potential for As and LCGTO MP LSD calculation of geometry, electronic structure and photoelectron spectra for As2 and As4

D. Salahub, N. Russo, J. Andzelm, 1987 .

Electro-optic polymeric films of phenylethynyl dyes with transparency in the blue region of the visible spectrum

Matthew C. Davis, R. C. Hoffman, A. Rawlett, 2009 .

Density functional calculations on Nitro compounds (geometries)

J. Andzelm, P. Redington, 1991 .

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

D. Salahub, J. Andzelm, A. Selmani, 1986 .

Ground and excited states of group IVA diatomics from local‐spin‐density calculations: Model potentials for Si, Ge, and Sn

D. Salahub, N. Russo, J. Andzelm, 1987 .

Geometry optimization of solids using delocalized internal coordinates

G. Fitzgerald, J. Andzelm, R. D. King-Smith, 2001 .

Interface binding and mechanical properties of MXene-epoxy nanocomposites

Yelena R. Sliozberg, Y. Gogotsi, B. Anasori, 2020, Composites Science and Technology.

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

Joseph L. Lenhart, Yelena R. Sliozberg, J. Lenhart, 2013 .

Chemical applications of density functional theory : comparison to experiment, Hartree-Fock, and perturbation theory

G. Fitzgerald, J. Andzelm, 1991 .

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

J. Blake, J. Andzelm, B. Chenard, 1994 .

DGauss: density functional—Gaussian approach. Implementation and applications

J. Andzelm, 1991 .

High-Voltage Poling of a Bulk Sample of Disperse Red 1 Polymethylmethacrylate Guest-Host Polymer for U.S. Army Electro-optical Applications

G. R. Martin, Matthew C. Davis, R. C. Hoffman, 2009 .

Constructing Cross-Linked Polymer Networks Using Monte Carlo Simulated Annealing Technique for Atomistic Molecular Simulations

J. Andzelm, R. Elder, T. Sirk, 2014 .

Reliable Gaussian basis sets for closed‐shell atoms

J. Andzelm, E. Radzio, 1987 .

The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory

B. Delley, C. Freeman, C. S. Ewig, 1998 .

EHMO study of hydrogen adsorption on Pt clusters

E. Radzio-Andzelm, J. Andzelm, E. Radzio‐Andzelm, 1981 .

Compact contracted Gaussian‐type basis sets for halogen atoms. Basis‐set superposition effects on molecular properties

E. Radzio-Andzelm, M. Klobukowski, J. Andzelm, 1984 .

Modeling Brittle Fractures in Epoxy Nanocomposites Using Extended Finite Element and Cohesive Zone Surface Methods

S. Lustig, J. Andzelm, J. Dennis, 2021, Polymers.

Calculations of free energy of surface interactions in crystalline polyethylene.

In-Chul Yeh, J. Andzelm, 2018, The Journal of chemical physics.

Rheological Predictions of Network Systems Swollen with Entangled Solvent

Yelena R. Sliozberg, J. Lenhart, J. Andzelm, 2014 .

Modeling of Entangled Network Chains and Linear Solvent Chains in a Single-Chain-Mean-Field Slip-Link Model

Yelena R. Sliozberg, J. Lenhart, J. Andzelm, 2013 .

Compact basis sets for LCAO‐LSD calculations. Part II: Tests for Cr2 and Ni4

D. Salahub, J. Andzelm, E. Radzio, 1985 .

LCGTO MP LSD calculations for the diatomics PdX (X = C, Si, Ge, Sn)

D. Salahub, N. Russo, J. Andzelm, 1987 .

Chemisorption and diffusion of atomic hydrogen in and on cluster models of Pd, Rh, and bimetallic PdSn, RhSn, and RhZn catalysts

D. Salahub, N. Russo, J. Andzelm, 1990 .

Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

N. Govind, G. Fitzgerald, J. Andzelm, 2002 .

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

Dennis R. Salahub, Erich Wimmer, Jan Andzelm, 1992 .

Cation-induced hydrogels of cellulose nanofibrils with tunable moduli.

Hong Dong, J. Snyder, J. Andzelm, 2013, Biomacromolecules.

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

Joachim Sauer, Marek Sierka, Amitesh Maiti, 2000 .

DGauss : a density functional method for molecular and electronic structure calculations in the 1990s

Erich Wimmer, E. Wimmer, J. Andzelm, 1991 .

Heterogeneous catalysis: looking forward with molecular simulation

John M. Newsam, Martin W. Doyle, Paul Saxe, 1999 .

Molecular Dynamics Simulation of the Effects of Layer Thickness and Chain Tilt on Tensile Deformation Mechanisms of Semicrystalline Polyethylene

In-Chul Yeh, G. Rutledge, J. Lenhart, 2017 .

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

B. Rinderspacher, J. Andzelm, R. Lambeth, 2012 .

Density Functional Methods in Chemistry

Jan K. Labanowski, Jan Andzelm, J. Andzelm, 1991 .

Compact basis sets for LCAO‐LSD calculations. Part I: Method and bases for Sc to Zn

Dennis R. Salahub, D. Salahub, J. Andzelm, 1985 .

Gaussian Basis Sets for Molecular Calculations

Jan Andzelm, S. Huzinaga, E. Radzio-Andzelm, 2012 .

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn—Sham equation using several density functionals

Jon Baker, J. Baker, A. Scheiner, 1997 .

Surface orientation of polystyrene based polymers: steric effects from pendant groups on the phenyl ring.

D. Fischer, J. Lenhart, J. Andzelm, 2012, Langmuir : the ACS journal of surfaces and colloids.

Hydrogen chemisorption on, and diffusion through, palladium clusters

D. Salahub, N. A. Baykara, J. Andzelm, 1986 .

Spin contamination in density functional theory

J. Baker, A. Scheiner, J. Andzelm, 1993 .

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

Erich Wimmer, Jan Andzelm, J. Andzelm, 1992 .

Bi-modal polymer networks: Composition-dependent trends in thermal, volumetric and structural properties from molecular dynamics simulation

J. Lenhart, Ketan S Khare, J. Andzelm, 2015 .

Phase dependent structural and electronic properties of lanthanum orthophosphate (LaPO4)

J. Andzelm, S. Rudin, G. Garrett, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Bi-modal polymer networks: Viscoelasticity and mechanics from molecular dynamics simulation

Joseph L. Lenhart, J. Lenhart, J. Andzelm, 2016 .

First Principles Modeling of Cathodic Reaction Thermodynamics in Dilute Magnesium Alloys

J. Andzelm, K. Williams, K. Limmer, 2017 .

Highly Thermostable Dynamic Structures of Polyaramid Two-Dimensional Polymers

S. Lustig, E. Wetzel, J. Andzelm, 2020, Macromolecules.

Computational Study of Structural and Energetic Properties of Ammonium Perchlorate at Interfaces

In-Chul Yeh, J. Andzelm, 2021 .

Coarse-grained modeling of model poly(urethane urea)s: Microstructure and interface aspects

Yelena R. Sliozberg, J. Andzelm, T. Chantawansri, 2012 .

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

L. Piela, J. Andzelm, 1979 .

Ordering and Crystallization of Entangled Polyethylene Melts under Uniaxial Tension: A Molecular Dynamics Study

Yelena R. Sliozberg, In-Chul Yeh, Kevin A. Masser, 2018, Macromolecules.

Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel

D. Salahub, N. Russo, R. Fournier, 1990 .

A DENSITY FUNCTIONAL STUDY OF THE RECEPTOR-LIGAND INTERACTION : STABILIZATION ENERGY IN AMMONIUM SALT-AROMATIC INTERACTIONS

Yoshihisa Inoue, Jan Andzelm, J. Andzelm, 1998 .

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

J. Lenhart, Ketan S Khare, J. Andzelm, 2013 .

Preliminary Density Functional Calculations on the Formic Acid Dimer

W. Andrzej Sokalski, Henryk Chojnacki, Jan W. Andzelm, 1995, Comput. Chem..

An enhanced entangled polymer model for dissipative particle dynamics.

John K. Brennan, Jan W. Andzelm, M. Lísal, 2012, The Journal of chemical physics.

Modeling viscoelastic properties of triblock copolymers: A DPD simulation study

Yelena R. Sliozberg, J. Brennan, M. Vanlandingham, 2010 .

Fast protocol for equilibration of entangled and branched polymer chains

Yelena R. Sliozberg, J. Andzelm, 2012 .

Structural and mechanical properties of advanced polymer gels with rigid side-chains using coarse-grained molecular dynamics

Yelena R. Sliozberg, J. Lenhart, J. Andzelm, 2014 .

On the multipole structure of exchange dispersion energy in the interaction of two helium atoms

K. Szalewicz, B. Jeziorski, J. Andzelm, 1977 .

Analytical gradient of the linear combination of Gaussian‐type orbitals—local spin density energy

Dennis R. Salahub, René Fournier, Jan Andzelm, 1989 .

Model potential study of the interactions in Ar2, Kr2 and Xe2 dimers

M. Klobukowski, S. Huzinaga, J. Andzelm, 1984 .

Model potential study of the interactions in ArHCl, ArHBr, KrHCl and XeHCl systems

M. Klobukowski, S. Huzinaga, J. Andzelm, 1985 .

First Principles Modeling of Water Dissociation on Mg(0001) and Development of a Mg Surface Pourbaix Diagram

J. Andzelm, K. Williams, Víctor Rodríguez-Santiago, 2015 .

Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators

Dennis R. Salahub, Michel Caffarel, P. Claverie, 1989 .

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

D. Salahub, J. Andzelm, 1986 .

Model potential calculations for second‐row transition metal molecules within the local‐spin‐density method

D. Salahub, J. Andzelm, E. Radzio, 1985 .

Ab initio calculation of cohesion energy, compressibility and density of the LiF crystal

L. Piela, J. Andzelm, 1977 .

Nanovoid formation and mechanics: a comparison of poly(dicyclopentadiene) and epoxy networks from molecular dynamics simulations.

D. Knorr, J. Lenhart, J. Andzelm, 2016, Soft matter.

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

Yelena R. Sliozberg, J. Lenhart, J. Andzelm, 2014 .

Effects of Finite Lengths of Chains on the Structural and Mechanical Properties of Polyethylene Fibers

In-Chul Yeh, J. Lenhart, J. Andzelm, 2020 .

Molecular origins of anisotropic shock propagation in crystalline and amorphous polyethylene

Yelena R. Sliozberg, M. Robbins, J. Andzelm, 2018 .

Vibrational Analysis of Semicrystalline Polyethylene Using Molecular Dynamics Simulation

In-Chul Yeh, G. Rutledge, J. Andzelm, 2017 .

Mechanical and Structural Characterization of Semicrystalline Polyethylene under Tensile Deformation by Molecular Dynamics Simulations

Gregory C. Rutledge, Jan W. Andzelm, In-Chul Yeh, 2015 .

OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory

P. Taylor, J. Baker, J. Andzelm, 1995 .

Electron redistribution on binding of a substrate to an enzyme: Folate and dihydrofolate reductase

Jürgen Bajorath, Jan Andzelm, George Fitzgerald, 1991, Proteins.

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

M. Tidrow, J. Lenhart, N. Baril, 2014 .

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

Yelena R. Sliozberg, J. Brennan, J. Andzelm, 2012 .

Computational study of thermal and mechanical properties of nylons and bio-based furan polyamides

J. Scala, In-Chul Yeh, B. Rinderspacher, 2014 .

Theoretical investigation of the initial reaction of the NO decomposition on the Si (100) (2×1) reconstructed surface

A. Demkov, A. Korkin, J. Andzelm, 2000 .

Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface

N. Govind, G. Frenking, A. Korkin, 2001 .

Benchmark and testing of the local density functional method for molecular systems

David A. Dixon, Erich Wimmer, Jan Andzelm, 1991 .

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

D. Salahub, N. Russo, R. Fournier, 1988 .

Effect of adsorbates on field emission from carbon nanotubes.

A. Maiti, J. Andzelm, P. von Allmen, 2001, Physical review letters.

Molecular orbital study of the chemisorption of hydrogen on platinum surfaces

J. Andzelm, 1981 .

Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

C. Abrams, J. Andzelm, C. Jang, 2015 .

Preparation of small atomic gaussian basis sets for molecular calculations

E. Radzio-Andzelm, M. Klobukowski, J. Andzelm, 1983 .

DFT study of metal cation-induced hydrogelation of cellulose nanofibrils

Hong Dong, J. Snyder, J. Andzelm, 2014, Cellulose.

Computational and experimental investigation of morphology in thermoplastic elastomer gels composed of AB/ABA blends in B-selective solvent

Yelena R. Sliozberg, J. Lenhart, K. Strawhecker, 2011 .

Hybrid Hartree—Fock Density-Functional Theory Functionals: The Adiabatic Connection Method

J. Baker, A. Scheiner, J. Andzelm, 1996 .

Cluster Calculations for Diffusion on and in Transition Metals

D. Salahub, J. Andzelm, 1987 .

Non-additive interactions between noble gas atoms by the model potential method

J. Andzelm, E. Radzio, 1987 .

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

R. Baer, N. Govind, R. Baer, 2008, 2008 DoD HPCMP Users Group Conference.

The effect of grid quality and weight derivatives in density functional calculations

Jon Baker, Andrew C. Scheiner, Bernard Delley, 1994 .

On the calculation of atomization energies of organic molecules in the Xα local spin density approximation

S. Fliszar, J. Andzelm, É. Vauthier, 1988 .

DFT study of methanol conversion to hydrocarbons in a zeolite catalyst

A. Maiti, N. Govind, G. Fitzgerald, 2003 .

Approximate exchange and electrostatic interaction energies of deformed ions

L. Piela, M. Gutowski, J. Andzelm, 1981 .

Density functional study of a highly correlated molecule, oxygen fluoride (FOOF)

D. Dixon, G. Fitzgerald, J. Andzelm, 1991 .

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

D. Salahub, N. Russo, J. Andzelm, 1990 .

Modeling reaction pathways for hydrogen evolution and water dissociation on magnesium

J. Andzelm, K. Williams, Víctor Rodríguez-Santiago, 2016 .

Atomistic Simulations with Carbon Nanotubes – Classical, Quantum, and Transport Modeling

M. Panhuis, A. Maiti, M. Anantram, 2002 .

Molecular modeling study of sulfonated SIBS triblock copolymers

S. Mcknight, J. Andzelm, Eugene Napadensky, 2006 .

Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics.

B. Rice, E. Byrd, J. Andzelm, 2012, The Journal of chemical physics.

Molecular Dynamics Simulations of Hugoniot Relations for Poly[methyl methacrylate]

B. Rice, J. Andzelm, T. Chantawansri, 2011 .

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

J. Brennan, S. Izvekov, J. Andzelm, 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.

The role of aromatic π-bridges in push–pull-chromophores on the transparency-hyperpolarizability tradeoff

Matthew C. Davis, A. Rawlett, B. Rinderspacher, 2011 .

Theoretical study of chemical reactions using density functional methods with nonlocal corrections

J. Andzelm, C. Sosa, R. Eades, 1993 .

A Priori Design of Optimal Electro-Optic Materials for Laser Eye Protection

Geoffrey A. Lindsay, Timothy M. Pritchett, David N. Beratan, 2008 .

A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

J. Andzelm, R. Elder, T. Sirk, 2015 .

High strength films from oriented, hydrogen-bonded “graphamid” 2D polymer molecular ensembles

T. D. Beaudet, E. Wetzel, J. Andzelm, 2018, Scientific Reports.

Determination of binding energy and solubility parameters for functionalized gold nanoparticles by molecular dynamics simulation.

J. Lenhart, P. Chung, F. Beyer, 2011, Langmuir : the ACS journal of surfaces and colloids.

Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid

Arnold T. Hagler, Dennis R. Salahub, Jan W. Andzelm, 1995, Comput. Chem..

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn - Sham equation using several density functionals

Jon Baker, Jan W. Andzelm, Andrew C. Scheiner, 1997, J. Comput. Chem..

High strength films from oriented, hydrogen-bonded “graphamid” 2D polymer molecular ensembles

E. Wetzel, J. Andzelm, Todd D. Beaudet, 2018, Scientific Reports.

Polymer Gels for Defense Applications

Yelena R. Sliozberg, J. Lenhart, J. Andzelm, 2015 .

Participants of the Ohio Supercomputer Center Workshop on Theory and Applications of Density Functional Approaches to Chemistry

Jan K. Labanowski, Jan Andzelm, J. Andzelm, 1991 .