Cuby: An integrative framework for computational chemistry

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

(2015) Jan Řezáč et al.   Journal of Chemical Theory and Computation

QM/MM Calculations with deMon2k

(2015) Dennis Salahub et al.   MOLECULES

Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning

(2013) Jindřich Fanfrlík et al.   ACS Chemical Biology

Parallel low-memory quasi-Newton optimization algorithm for molecular structure

(2013) Jakub Klemsa et al.   CHEMICAL PHYSICS LETTERS

Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines

(2013) Pathik S. Brahmkshatriya et al.   Current Computer-Aided Drug Design

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

(2013) Antonio Bauzá et al.   Journal of Chemical Theory and Computation

QM/MM Calculations Reveal the Different Nature of the Interaction of Two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II

(2013) Adam Pecina et al.   JOURNAL OF PHYSICAL CHEMISTRY B

ChemShell-a modular software package for QM/MM simulations

(2013) Sebastian Metz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

(2013) Martin Lepšík et al.   ChemPlusChem

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Quantum effects in biological electron transfer

(2012) Aurélien de la Lande et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A halogen-bonding correction for the semiempirical PM6 method

(2011) Jan Řezáč et al.   CHEMICAL PHYSICS LETTERS

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

PyADF - A scripting framework for multiscale quantum chemistry

(2011) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

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

Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur

(2011) Benjamin J. Mintz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence

(2011) Aurélien de la Lande et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation