Related references
Note: Only part of the references are listed.Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction
Esther Heid et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)
Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches
Qinghai Cui et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Stefan Grimme et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
Mengjie Liu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
Generative adversarial networks for transition state geometry prediction
Malgorzata Z. Makos et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical Soup
Alon Grinberg Dana et al.
MOLECULAR PHARMACEUTICS (2021)
TSNet: predicting transition state structures with tensor field networks and transfer learning
Riley Jackson et al.
CHEMICAL SCIENCE (2021)
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Yanfei Guan et al.
CHEMICAL SCIENCE (2021)
Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis
Lawrence Lai et al.
ENERGY & FUELS (2020)
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Dimitrios G. Liakos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Temperature-dependent vapor-liquid equilibria and solvation free energy estimation from minimal data
Yunsie Chung et al.
AICHE JOURNAL (2020)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Sree Ganesh Balasubramani et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
Emmanouil Semidalas et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Deep Learning of Activation Energies
Colin A. Grambow et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Generating transition states of isomerization reactions with deep learning
Lagnajit Pattanaik et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Philipp Pracht et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry
Yi-Pei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism
Te-Chun Chu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom
Alon Grinberg Dana et al.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2018)
Extensive Evaluation of the Conductor-like Screening Model for Real Solvents Method in Predicting Liquid-Liquid Equilibria in Ternary Systems of Ionic Liquids with Molecular Compounds
Kamil Paduszynski
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Iron(III)-Mediated Oxidative Degradation on the Benzylic Carbon of Drug Molecules in the Absence of Initiating Peroxides
Kausik K. Nanda et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilution
Kamil Paduszynski
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Combined Ab lnitio, Kinetic Modeling, and Shock Tube Study of the Thermal Decomposition of Ethyl Formate
Hongbo Ning et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Connie W. Gao et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Artifacts Generated During Azoalkane Peroxy Radical Oxidative Stress Testing of Pharmaceuticals Containing Primary and Secondary Amines
Marcela Nefliu et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2015)
Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces
Geert-Jan Kroes
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Predicting Drug Substances Autoxidation
P. Lienard et al.
PHARMACEUTICAL RESEARCH (2015)
Prediction of Drug Candidates' Sensitivity Toward Autoxidation: Computational Estimation of C-H Dissociation Energies of Carbon-Centered Radicals
Thomas Andersson et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2014)
In Silico Prediction of Pharmaceutical Degradation Pathways: A Benchmarking Study
Mark H. Kleinman et al.
MOLECULAR PHARMACEUTICS (2014)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Forced degradation and impurity profiling: Recent trends in analytical perspectives
Deepti Jain et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2013)
Tools and workflow for structure elucidation of drug degradation products
Christopher Foti et al.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY (2013)
Oxidation of tricyclic antidepressant drugs with chloramine-T in acidic solutions: kinetic, mechanistic and thermodynamic studies
Anu Sukhdev et al.
SPRINGERPLUS (2013)
Automatic estimation of pressure-dependent rate coefficients
Joshua W. Allen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Comprehensive reaction mechanism for n-butanol pyrolysis and combustion
Michael R. Harper et al.
COMBUSTION AND FLAME (2011)
Strategies for the identification, control and determination of genotoxic impurities in drug substances: A pharmaceutical industry perspective
N. V. V. S. S. Raman et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2011)
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
I. M. Alecu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
In silico assessment of drug substances chemical stability
Jerome Kieffer et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)
Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances
Chenzhong Liao et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
pH control of nucleophilic/electrophilic oxidation
Anita L. Freed et al.
INTERNATIONAL JOURNAL OF PHARMACEUTICS (2008)
Capture of hydroxymethylene and its fast disappearance through tunnelling
Peter R. Schreiner et al.
NATURE (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Measurements and automated mechanism generation modeling of OH production in photolytically initiated oxidation of the neopentyl radical
Sarah V. Petway et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Identification of pharmaceutical impurities
Fenghe Qiu et al.
JOURNAL OF LIQUID CHROMATOGRAPHY & RELATED TECHNOLOGIES (2007)
Ab initio kinetic modelling in radical polymerization: A paradigm shift in reaction kinetic analysis
Michelle L. Coote et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2006)
Accelerated aging: Prediction of chemical stability of pharmaceuticals
KC Waterman et al.
INTERNATIONAL JOURNAL OF PHARMACEUTICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Early prediction of pharmaceutical oxidation pathways by computational chemistry and forced degradation
DL Reid et al.
PHARMACEUTICAL RESEARCH (2004)
Fast solvent screening via quantum chemistry: COSMO-RS approach
F Eckert et al.
AICHE JOURNAL (2002)