Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

The Thermochemistry of Cubane 50 Years after Its Synthesis: A High-Level Theoretical Study of Cubane and Its Derivatives

(2015) Filipe Agapito et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry

(2014) Raghunath O. Ramabhadran et al.   ACCOUNTS OF CHEMICAL RESEARCH

Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions

(2014) Feng Yu   Journal of Chemical Theory and Computation

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

(2014) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

(2014) Amir Karton et al.   THEORETICAL CHEMISTRY ACCOUNTS

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures

(2013) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Explicitly correlated Wn theory: W1-F12 and W2-F12

(2012) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

(2012) Amir Karton et al.   MOLECULAR PHYSICS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

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

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

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo 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

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Homodesmotic reactions for thermochemistry

(2011) Steven E. Wheeler   Wiley Interdisciplinary Reviews-Computational Molecular Science

Gn theory

(2011) Larry A. Curtiss et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Towards the Hartree–Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set

(2010) Andreas Köhn et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

(2010) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

(2010) Bun Chan et al.   Journal of Chemical Theory and Computation

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

(2010) William R. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Sublimation Vapor Pressures as Evaluated by Correlation-Gas Chromatography

(2009) James S. Chickos   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds†

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Hierarchy of Homodesmotic Reactions for Thermochemistry

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

(2009) Amir Karton et al.   MOLECULAR PHYSICS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS