Search Results - "Zádor, Judit"

Accelerated Saddle Point Refinement through Full Exploitation of Partial Hessian Diagonalization by Hermes, Eric D, Sargsyan, Khachik, Najm, Habib N, Zádor, Judit

“…Identification and refinement of first order saddle point (FOSP) structures on the potential energy surface (PES) of chemical systems is a computational…”
Get full text

KinBot: Automated stationary point search on potential energy surfaces by Van de Vijver, Ruben, Zádor, Judit

“…KinBot is a Python code that automatically characterizes kinetically important stationary points on reactive potential energy surfaces and arranges the results…”
Get full text

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation by Bylaska, Eric J, Waters, Kevin, Hermes, Eric D, Zádor, Judit, Rosso, Kevin M

“…An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure…”
Get full text

Dedication to James A. Miller by Klippenstein, Stephen J., Zádor, Judit

“…This special memorial issue pays tribute to James (Jim) A. Miller, a giant of combustion science who died in 2021, with a celebration of his enormous influence…”
Get full text

Kinetics of elementary reactions in low-temperature autoignition chemistry by Zádor, Judit, Taatjes, Craig A., Fernandes, Ravi X.

“…Advanced low-temperature combustion concepts that rely on compression ignition have placed new technological demands on the modeling of low-temperature…”
Get full text

Unimolecular Reactions of 2,4-Dimethyloxetanyl Radicals by Doner, Anna C., Zádor, Judit, Rotavera, Brandon

“…Alkyl-substituted oxetanes are cyclic ethers formed via unimolecular reactions of QOOH radicals produced via a six-membered transition state in the preceding…”
Get full text

Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials by Martí, Carles, Devereux, Christian, Najm, Habib N., Zádor, Judit

“…We assess the capability of machine-learned potentials to compute rate coefficients by training a neural network (NN) model and applying it to describe the…”
Get full text

Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models by Miller, James A., Sivaramakrishnan, Raghu, Tao, Yujie, Goldsmith, C. Franklin, Burke, Michael P., Jasper, Ahren W., Hansen, Nils, Labbe, Nicole J., Glarborg, Peter, Zádor, Judit

“…Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics) has played an increasingly important role in developing…”
Get full text

Unimolecular Reaction Pathways of a γ‑Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods by Grambow, Colin A, Jamal, Adeel, Li, Yi-Pei, Green, William H, Zádor, Judit, Suleimanov, Yury V

“…Ketohydroperoxides are important in liquid-phase autoxidation and in gas-phase partial oxidation and pre-ignition chemistry, but because of their low…”
Get full text

Stereoisomer-dependent rate coefficients and reaction mechanisms of 2-ethyloxetanylperoxy radicals by Doner, Anna C., Zádor, Judit, Rotavera, Brandon

“…Cyclic ethers undergo H-abstraction reactions that yield carbon-centered radicals (R˙). The ether functional group introduces a competing set of reaction…”
Get full text

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces by Zádor, Judit, Martí, Carles, Van de Vijver, Ruben, Johansen, Sommer L., Yang, Yoona, Michelsen, Hope A., Najm, Habib N.

“…Automation of rate-coefficient calculations for gas-phase organic species became possible in recent years and has transformed how we explore these complicated…”
Get full text

A New Pathway for Intersystem Crossing: Unexpected Products in the O(3P) + Cyclopentene Reaction by Ramasesha, Krupa, Savee, John D, Zádor, Judit, Osborn, David L

“…We investigated the reaction of O­(3P) with cyclopentene at 4 Torr and 298 K using time-resolved multiplexed photoionization mass spectrometry, where O­(3P)…”
Get full text

Sella, an Open-Source Automation-Friendly Molecular Saddle Point Optimizer by Hermes, Eric D., Sargsyan, Khachik, Najm, Habib N., Zádor, Judit

“…We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate…”
Get full text

Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions by Martí, Carles, Michelsen, Hope A., Najm, Habib N., Zádor, Judit

“…The automated kinetics workflow code, KinBot, was used to explore and characterize the regions of the C7H7 potential energy surface that are relevant to…”
Get full text

Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane by Sheps, Leonid, Dewyer, Amanda L, Demireva, Maria, Zádor, Judit

“…We present a combined experimental and theoretical investigation of the autoignition chemistry of a prototypical cyclic hydrocarbon, cyclopentane. Experiments…”
Get full text

Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces by Yang, Yoona, Eldred, Michael S., Zádor, Judit, Najm, Habib N.

“…This paper focuses on the development of multifidelity modeling approaches using neural network surrogates, where training data arising from multiple model…”
Get full text

Diffusion-Limited Kinetics in Reactive Systems by Johnson, Matthew S., Mueller, Joy N., Daniels, Craig, Najm, Habib N., Zádor, Judit

“…A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface…”
Get full text

Genetic algorithm optimization of a master equation cyclopentane oxidation model against time-resolved speciation experiments by Demireva, Maria, Oreluk, James, Dewyer, Amanda L., Zádor, Judit, Sheps, Leonid

“…We demonstrate a new approach to constraining rate coefficients in complex chemical reaction mechanisms by master equation (ME) modeling with genetic algorithm…”
Get full text

Sulfur (3P) Reaction with Conjugated Dienes Gives Cyclization to Thiophenes under Single Collision Conditions by Li, Hongwei, Lang, Jinxin, Foley, Casey D., Zádor, Judit, Suits, Arthur G.

“…We combine crossed-beam velocity map imaging with high-level ab initio/transition state theory modeling of the reaction of S­(3P) with 1,3-butadiene and…”
Get full text

Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH) by Savee, John D., Papajak, Ewa, Rotavera, Brandon, Huang, Haifeng, Eskola, Arkke J., Welz, Oliver, Sheps, Leonid, Taatjes, Craig A., Zádor, Judit, Osborn, David L.

“…Oxidation of organic compounds in combustion and in Earth's troposphere is mediated by reactive species formed by the addition of molecular oxygen (O2) to…”
Get full text