Ariana Beste

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Publication record
61 papers · 1,702 citations · H-index 24

PAPERS

Utilization of the Critic Subnetwork of a Generative Adversarial Network as Detector of Morphological Material Change in Image Data
20222 citationsauthor #1
Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part II, Polymorph Dependence
20222 citationsauthor #1
Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part I, Infrared Spectra
20226 citationsauthor #1
Quantification of morphological change in materials based on image data utilizing machine learning techniques .
20220 citationsauthor #1
Thin films for characterization of aging using ATR/FTIR spectroscopy
20200 citationsauthor #3
Prediction of thermal decomposition temperatures using statistical methods
201910 citationsauthor #1
Data-Driven Retrosynthetic Predictions for Energetic Materials
20190 citationsauthor #5
Charge state switching of the divacancy defect in 4H -SiC
20187 citationsauthor #1
Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size
20184 citationsauthor #1
Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A1 receptor agonist N6-cyclopentyladenosine
201810 citationsauthor #1
Methanol adsorption and dissociation on LaMnO 3 and Sr doped LaMnO 3 (001) surfaces
20176 citationsauthor #1
Methyl Formate Formation during Methanol Conversion over the (111) Ceria Surface
20176 citationsauthor #1
Below-Room-Temperature C-H Bond Breaking on an Inexpensive Metal Oxide: Methanol to Formaldehyde on CeO2(111).
201725 citationsauthor #3
Direct Neutron Spectroscopy Observation of Cerium Hydride Species on a Cerium Oxide Catalyst.
2017162 citationsauthor #8
Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces.
20167 citationsauthor #1
Coadsorbed Species Explain the Mechanism of Methanol Temperature-Programmed Desorption on CeO2(111)
201612 citationsauthor #3
Hydrogen and methoxy coadsorption in the computation of the catalytic conversion of methanol on the ceria (111) surface
20168 citationsauthor #1
Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced CeO 2 ( 111 )
201533 citationsauthor #2
Pathways for Ethanol Dehydrogenation and Dehydration Catalyzed by Ceria (111) and (100) Surfaces
201549 citationsauthor #1
ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production
201444 citationsauthor #1
Density functional theory study of the concerted pyrolysis mechanism for lignin models
201496 citationsauthor #2
ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production.
201475 citationsauthor #1
Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).
201436 citationsauthor #3
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.
201339 citationsauthor #1
Pyrolysis pathways of sulfonated polyethylene, an alternative carbon fiber precursor.
201363 citationsauthor #5
Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.
201316 citationsauthor #1
Computational Investigation of the Pyrolysis of Oxygen-Substituted Phenethyl Phenyl Ethers
20130 citationsauthor #1
Unraveling Complex Pyrolysis Pathways of Lignin Model Compounds
20130 citationsauthor #3
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.
201248 citationsauthor #1
CO2 capture in aqueous ammonia solutions: a computational chemistry perspective.
201216 citationsauthor #2
The Kinetics and Thermodynamics of CO2 Capture by Aqueous Ammonia Derived Using Meta-GGA Density Functional Theory and Wavefunction-Based Model Chemistry Methods
20122 citationsauthor #1
Probing Complex Free-Radical Reaction Pathways of Fuel Model Compounds
20120 citationsauthor #3
Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics
20124 citationsauthor #3
Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran
201289 citationsauthor #2
Kinetic simulation of the thermal degradation of phenethyl phenyl ether, a model compound for the β-O-4 linkage in lignin
201242 citationsauthor #1
Challenges in the Computation of Rate Constants for Lignin Model Compounds
20115 citationsauthor #1
Kinetic analysis of the phenyl-shift reaction in β-O-4 lignin model compounds: a computational study.
201151 citationsauthor #1
Computational study of bond dissociation enthalpies for substituted β-O-4 lignin model compounds.
2011100 citationsauthor #2
Insights into amine-based CO2 capture: an ab initio self-consistent reaction field investigation
201124 citationsauthor #2
Pyrolysis Behavior of Lignin Model Compounds
20100 citationsauthor #3
Substituent Effects on the Reaction Rates of Hydrogen Abstraction in the Pyrolysis of Phenethyl Phenyl Ethers
201068 citationsauthor #1
One-dimensional anharmonic oscillator: Quantum versus classical vibrational partition functions
201017 citationsauthor #1
Computational study of bond dissociation enthalpies for lignin model compounds. Substituent effects in phenethyl phenyl ethers.
2009157 citationsauthor #1
AB INITIO STUDY ON THE HYDROGEN ABSTRACTION REACTIONS ON SUBSTITUTED PHENETHYL PHENYL ETHERS
20090 citationsauthor #1
Computational prediction of alpha/beta selectivities in the pyrolysis of oxygen-substituted phenethyl phenyl ethers.
200866 citationsauthor #1
Ab initio study of hydrogen abstraction reactions on toluene and tetralin
20088 citationsauthor #1
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
200860 citationsauthor #1
Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains.
20083 citationsauthor #1
Ab initio study of the kinetics of hydrogen abstraction reactions on toluene and tetralin
20080 citationsauthor #1
Kinetic Analysis of the Pyrolysis of Phenethyl Phenyl Ether : Computational Prediction of α/β-Selectivities
200757 citationsauthor #1
Kinetic analysis of the pyrolysis of phenethyl phenyl ether: computational prediction of alpha/beta-selectivities.
20072 citationsauthor #1
Mass changes in NSTX surface layers with Li conditioning as measured by quartz microbalances
20079 citationsauthor #5
Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies.
200626 citationsauthor #1
Correlated one-particle method: numerical results.
200514 citationsauthor #1
Multiresolution computational chemistry
200511 citationsauthor #6
Independent particle theory with electron correlation.
200431 citationsauthor #1
Ensuring N-representability: Coleman's algorithm
200213 citationsauthor #1
The electronic structure of SiO3: a problematic example for coupled cluster methods
200210 citationsauthor #1
A Theoretical Study of the Reductive Elimination of CH3EH3 fromcis-[Pt(CH3)(EH3)(PH3)2] (E = Si, Ge) in the Presence of Acetylene
20004 citationsauthor #1
Charge decomposition analysis of the chemisorption bond
200019 citationsauthor #2
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
199929 citationsauthor #1

TIMELINE

1999 29 citations

2000 23 citations

2002 23 citations

2004 31 citations

2005 25 citations

2006 26 citations

2007 68 citations

2008 137 citations

2009 157 citations

2010 85 citations

2011 180 citations

2012 201 citations

2013 118 citations

2014 251 citations

2015 82 citations

2016 27 citations

2017 199 citations

2018 21 citations

2019 10 citations

2020 0 citations

2022 10 citations

Ariana Beste

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