Calculation of Gas-phase Standard Formation Enthalpy via Ring-Preserved Connectivity-Based Hierarchy and Automatic Bond Separation Reaction Platform

Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method

(2021) Olga V. Dorofeeva et al.   STRUCTURAL CHEMISTRY

Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies

(2021) Sambit Kumar Das et al.   JOURNAL OF CHEMICAL PHYSICS

Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory

(2021) Marc J. Cawkwell et al.   Journal of Chemical Information and Modeling

Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds

(2021) Didier Mathieu   Molecular Informatics

Prediction of Standard Enthalpies of Formation Based on Hydrocarbon Molecular Descriptors and Active Subspace Methodology

(2020) Cheng Guan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation

(2020) Christopher J. Stein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

(2020) Christian Devereux et al.   Journal of Chemical Theory and Computation

High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds

(2020) Daniele Torelli et al.   npj Computational Materials

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters

(2019) Sibali Debnath et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media

(2019) Bishnu Thapa et al.   Journal of Chemical Theory and Computation

Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods

(2019) Vitaly G. Kiselev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds

(2019) Li-Juan Yu et al.   CHEMICAL PHYSICS

A norm indexes-based QSPR model for predicting the standard vaporization enthalpy and formation enthalpy of organic compounds

(2019) Xue Yan et al.   FLUID PHASE EQUILIBRIA

Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry: II. ATOMIC(hc) Enthalpies of Formation for a Large Set of Hydrocarbons

(2019) Dirk Bakowies   Journal of Chemical Theory and Computation

Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies

(2018) Didier Mathieu   Journal of Chemical Information and Modeling

Gas-phase enthalpies of formation of ethyl hydroxybenzoates: An experimental and theoretical approach

(2018) J. Manuel Ledo et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy

(2018) Eric M. Collins et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

(2018) Eugene Paulechka et al.   Journal of Chemical Theory and Computation

A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives

(2018) Zheng Mei et al.   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

Theoretical study of bromine halocarbons: Accurate enthalpies of formation

(2018) Kameron R. Jorgensen et al.   Computational and Theoretical Chemistry

Accurate theoretical method for homolytic cleavage of C Sn bond: A benchmark approach

(2018) Naveen Kosar et al.   Computational and Theoretical Chemistry

Compressed representation of dispersion interactions and long-range electronic correlations

(2017) Jérôme F. Gonthier et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets

(2017) Heiner Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods

(2017) Yury Minenkov et al.   Journal of Chemical Theory and Computation

Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

(2017) Eugene Paulechka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies

(2016) Lu Li et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

Reliable prediction of the condensed (solid or liquid) phase enthalpy of formation of organic energetic materials at 298 K through their molecular structures

(2016) Behzad Nazari et al.   FLUID PHASE EQUILIBRIA

Simple approach for predicting the heats of formation of high nitrogen content materials

(2016) Mohammad Jafari et al.   FLUID PHASE EQUILIBRIA

The enthalpy of formation of the isomeric 2,3- and 2,5-dihydrofuran

(2016) Vera L.S. Freitas et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Improving B3LYP heats of formation with three-dimensional molecular descriptors

(2016) Yuwei Zhou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Use of G4 Theory for the Assessment of Inaccuracies in Experimental Enthalpies of Formation of Aromatic Nitro Compounds

(2015) Marina A. Suntsova et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation

(2015) Jeffrey A. van Santen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH)

(2014) Arkajyoti Sengupta et al.   Journal of Chemical Theory and Computation

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy

(2013) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

(2013) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods

(2012) Raghunath O. Ramabhadran et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Density Functional Theory for Thermochemical Approaches Based on Bond Separation Reactions

(2012) Dirk Bakowies   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy

(2011) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation