A. Beste

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Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics

B. Sumpter, Á. Vázquez-Mayagoitia, A. Lopez-Bezanilla, 2012 .

CO2 capture in aqueous ammonia solutions: a computational chemistry perspective.

M. Attalla, A. Beste, P. Jackson, 2012, Physical chemistry chemical physics : PCCP.

Prediction of thermal decomposition temperatures using statistical methods

Brian C. Barnes, A. Beste, 2019 .

Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size

DeCarlos E. Taylor, A. Beste, Decarlos Taylor, 2018 .

The Kinetics and Thermodynamics of CO2 Capture by Aqueous Ammonia Derived Using Meta-GGA Density Functional Theory and Wavefunction-Based Model Chemistry Methods

M. Attalla, A. Beste, P. Jackson, 2012 .

Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran

A. C. Buchanan, A. Beste, Jarod M. Younker, 2012 .

Mass changes in NSTX surface layers with Li conditioning as measured by quartz microbalances

H. Kugel, A. Roquemore, P. Krstic, 2007 .

Computational investigation of the pyrolysis product selectivity for α-hydroxy phenethyl phenyl ether and phenethyl phenyl ether: analysis of substituent effects and reactant conformer selection.

A. C. Buchanan, A. Beste, 2013, The journal of physical chemistry. A.

Role of carbon-carbon phenyl migration in the pyrolysis mechanism of β-O-4 lignin model compounds: phenethyl phenyl ether and α-hydroxy phenethyl phenyl ether.

A. C. Buchanan, A. Beste, 2012, The journal of physical chemistry. A.

Kinetic simulation of the thermal degradation of phenethyl phenyl ether, a model compound for the β-O-4 linkage in lignin

A. C. Buchanan, A. Beste, 2012 .

Below-Room-Temperature C-H Bond Breaking on an Inexpensive Metal Oxide: Methanol to Formaldehyde on CeO2(111).

Jonathan E. Sutton, A. Savara, T. Danielson, 2017, The journal of physical chemistry letters.

Direct Neutron Spectroscopy Observation of Cerium Hydride Species on a Cerium Oxide Catalyst.

L. Daemen, F. Tao, Zili Wu, 2017, Journal of the American Chemical Society.

R. Bartlett, A. Beste, Ariana Beste, 2005, The Journal of chemical physics.

Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part I, Infrared Spectra

M. K. Alam, A. Beste, 2022, Propellants, Explosives, Pyrotechnics.

Fast MAS 1H NMR Study of Water Adsorption and Dissociation on the (100) Surface of Ceria Nanocubes: A Fully Hydroxylated, Hydrophobic Ceria Surface

E. Hagaman, M. Li, S. Overbury, 2017 .

ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production.

A. Beste, Ariana Beste, 2014, The journal of physical chemistry. A.

Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies.

R. Harrison, T. Yanai, A. Beste, 2006, The Journal of chemical physics.

Challenges in the Computation of Rate Constants for Lignin Model Compounds

A. C. Buchanan, A. Beste, Ariana Beste, 2011 .

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).

Jerry M. Parks, Jeremy C. Smith, Jeremy C Smith, 2014, Inorganic chemistry.

Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A1 receptor agonist N6-cyclopentyladenosine

Thaddeus P. Thomas, Ariana Beste, DeCarlos E. Taylor, 2018, Comput. Biol. Chem..

Independent particle theory with electron correlation.

R. Bartlett, A. Beste, Ariana Beste, 2004, The Journal of chemical physics.

Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains.

R. Harrison, V. Meunier, A. Beste, 2008, The Journal of chemical physics.

Ensuring N-representability: Coleman's algorithm

R. Bartlett, K. Runge, A. Beste, 2002 .

Adsorption and dissociation of methanol on the fully oxidized and partially reduced (111) cerium oxide surface : Dependence on the configuration of the cerium 4f electrons

R. Harrison, S. Overbury, A. Beste, 2008 .

Computational study of bond dissociation enthalpies for lignin model compounds. Substituent effects in phenethyl phenyl ethers.

A. C. Buchanan, A. Beste, Ariana Beste, 2009, The Journal of organic chemistry.

Coadsorbed Species Explain the Mechanism of Methanol Temperature-Programmed Desorption on CeO2(111)

Jonathan E. Sutton, S. Overbury, A. Beste, 2016 .

Density functional theory study of the concerted pyrolysis mechanism for lignin models

Thomas Elder, T. Elder, A. Beste, 2014 .

Kinetic analysis of the phenyl-shift reaction in β-O-4 lignin model compounds: a computational study.

A. C. Buchanan, A. Beste, 2011, The Journal of organic chemistry.

Ab initio study of hydrogen abstraction reactions on toluene and tetralin

R. Harrison, A. C. Buchanan, A. Beste, 2008 .

Computational study of bond dissociation enthalpies for substituted β-O-4 lignin model compounds.

A. C. Buchanan, A. Beste, Jarod M. Younker, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.

J. V. Ortiz, Á. Vázquez-Mayagoitia, A. Beste, 2013, The Journal of chemical physics.

ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production

A. Beste, 2014 .

Multiresolution computational chemistry

Robert J. Harrison, Gregory Beylkin, George I. Fann, 2005 .

Computational prediction of alpha/beta selectivities in the pyrolysis of oxygen-substituted phenethyl phenyl ethers.

R. Harrison, A. C. Buchanan, A. Beste, 2008, Journal of Physical Chemistry A.

One-dimensional anharmonic oscillator: Quantum versus classical vibrational partition functions

A. Beste, Ariana Beste, 2010 .

Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part II, Polymorph Dependence

A. Beste, 2022, Propellants, Explosives, Pyrotechnics.

Pathways for Ethanol Dehydrogenation and Dehydration Catalyzed by Ceria (111) and (100) Surfaces

S. Overbury, A. Beste, 2015 .

Insights into amine-based CO2 capture: an ab initio self-consistent reaction field investigation

M. Attalla, A. Beste, P. Jackson, 2011 .

The Lewis Basicity of Diaminocarbene – A Theoretical Study of Donor–Acceptor Complexes of C(NH2)2, NH3 and CO with the Lewis Acids EF3, ECl3 (E = B, Al, Ga, In), TiF4 and TiCl4

G. Frenking, A. Beste, O. Krämer, 1999 .

Hydrogen and methoxy coadsorption in the computation of the catalytic conversion of methanol on the ceria (111) surface

S. Overbury, A. Beste, 2016 .

Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces.

S. Overbury, A. Beste, 2016, Physical chemistry chemical physics : PCCP.

Pyrolysis pathways of sulfonated polyethylene, an alternative carbon fiber precursor.

Tomonori Saito, Tomonori Saito, A. Naskar, 2013, Journal of the American Chemical Society.

Methanol adsorption and dissociation on LaMnO 3 and Sr doped LaMnO 3 (001) surfaces

A. Beste, 2017 .

Charge decomposition analysis of the chemisorption bond

G. Frenking, F. Illas, A. Beste, 2000 .

Charge state switching of the divacancy defect in 4H -SiC

D. Golter, A. Beste, Chih-wei Lai, 2018, Physical Review B.

Substituent Effects on the Reaction Rates of Hydrogen Abstraction in the Pyrolysis of Phenethyl Phenyl Ethers

A. C. Buchanan, A. Beste, 2010 .

Kinetic Analysis of the Pyrolysis of Phenethyl Phenyl Ether : Computational Prediction of α/β-Selectivities

R. Harrison, A. C. Buchanan, A. Beste, 2007 .