Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules

r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

(2021) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

(2021) Stefan Grimme et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Complex Solvent Effects on the Optical Rotation of Chiral Molecules: A Combined Molecular Dynamics and Density Functional Theory Study

(2021) Ruhee D’Cunha et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

(2020) Sebastian Spicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation

(2020) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stereochemistry of the Brivaracetam Diastereoisomers

(2016) Shi Qiu et al.   CHIRALITY

Calculation of Solvation Free Energies with DCOSMO-RS

(2015) Andreas Klamt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

(2012) Franco Egidi et al.   Journal of Chemical Theory and Computation

Vibrational Circular Dichroism versus Optical Rotation Dispersion and Electronic Circular Dichroism for diastereomers: the stereochemistry of 3-(1′-hydroxyethyl)-1-(3′-phenylpropanoyl)-azetidin-2-one

(2012) Ewoud De Gussem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Significance of Chirality in Drug Design and Development

(2011) W. H. Brooks et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

(2011) Monika Srebro et al.   Journal of Chemical Theory and Computation

A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids

(2011) Prasad L. Polavarapu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark

(2011) Monika Srebro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples

(2009) Jochen Autschbach   CHIRALITY

Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics

(2009) Matthew D. Kundrat et al.   Journal of Chemical Theory and Computation

Chiral Toxicology: It's the Same Thing…Only Different

(2009) Silas W. Smith   TOXICOLOGICAL SCIENCES

Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules

(2008) T. Daniel Crawford et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene

(2008) Kenneth B. Wiberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A