Shermo: A general code for calculating molecular thermochemistry properties

Current pharmacological treatments for COVID‐19: What's next?

(2020) Cristina Scavone et al.   BRITISH JOURNAL OF PHARMACOLOGY

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

The place for remdesivir in COVID-19 treatment

(2020) Barnaby Young et al.   LANCET INFECTIOUS DISEASES

Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules

(2019) Longkun Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Q2DTor : A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

(2018) David Ferro-Costas et al.   COMPUTER PHYSICS COMMUNICATIONS

The Alexandria library, a quantum-chemical database of molecular properties for force field development

(2018) Mohammad M. Ghahremanpour et al.   Scientific Data

UCSF ChimeraX: Meeting modern challenges in visualization and analysis

(2017) Thomas D. Goddard et al.   PROTEIN SCIENCE

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

(2016) Mohammad M. Ghahremanpour et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

(2016) Bun Chan et al.   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

Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

(2014) Tian Lu et al.   STRUCTURAL CHEMISTRY

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models

(2012) Aleksandr V. Marenich et al.   Journal of Physical Chemistry Letters

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation