Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

(2016) Éric Brémond et al.   Journal of Chemical Theory and Computation

Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

(2016) F. Reinscheid et al.   JOURNAL OF MOLECULAR STRUCTURE

Circular Dichroism and TDDFT Investigation of Chiral Fluorinated Aryl Benzyl Sulfoxides

(2015) Roberto Berardozzi et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

(2015) Rebecca Sure et al.   ChemistryOpen

Axially Chiral BODIPY DYEmers: An Apparent Exception to the Exciton Chirality Rule

(2014) Torsten Bruhn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Absolute Stereochemistry of a 4 a-Hydroxyriboflavin Analogue of the Key Intermediate of the FAD-Monooxygenase Cycle

(2014) Soichiro Iwahana et al.   CHEMISTRY-A EUROPEAN JOURNAL

C,C- and N,C-Coupled Dimers of 2-Aminotetraphenylporphyrins: Regiocontrolled Synthesis, Spectroscopic Properties, and Quantum-Chemical Calculations

(2014) Torsten Bruhn et al.   CHEMISTRY-A EUROPEAN JOURNAL

Comparison of Experimental and Calculated Chiroptical Spectra for Chiral Molecular Structure Determination

(2014) Prasad L. Polavarapu et al.   CHIRALITY

Electronic Circular Dichroism of Chiral Alkenes: B3LYP and CAM-B3LYP Calculations

(2014) Francisco E. Jorge et al.   CHIRALITY

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

(2014) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete

(2014) Dagmara K. Derewacz et al.   JOURNAL OF NATURAL PRODUCTS

Absolute Configuration of a Rare Sesquiterpene: (+)-3-Ishwarone

(2014) Fernando M. S. Junior et al.   JOURNAL OF NATURAL PRODUCTS

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

(2014) Christoph Bannwarth et al.   Computational and Theoretical Chemistry

Double-hybrid density functionals

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

SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra

(2013) Torsten Bruhn et al.   CHIRALITY

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: One third: A new recipe for the PBE0 paradigm

(2013) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Circular dichroism calculation for natural products

(2013) Alfarius Eko Nugroho et al.   Journal of Natural Medicines

Theoretical and Experimental Studies of Circular Dichroism of Mono- and Diazonia[6]helicenes

(2013) Yoshito Nakai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution

(2013) Anna Pikulska et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reconciliation of Chemical, Enzymatic, Spectroscopic and Computational Data To Assign the Absolute Configuration of the DNA Base Lesion Spiroiminodihydantoin

(2013) Aaron M. Fleming et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Molecular Structure Determination Using Chiroptical Spectroscopy: Where We May Go Wrong?

(2012) Prasad L. Polavarapu   CHIRALITY

Lignans from Schisandra sphenathera Rehd. et Wils. and semisynthetic schisantherin A analogues: Absolute configuration, and their estrogenic and anti-proliferative activity

(2012) Han-Wei Liu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

New Anthracene Derivatives - Structure Elucidation and Antimicrobial Activity

(2012) Abdessamad Debbab et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Conformational aspects in the studies of organic compounds by electronic circular dichroism

(2011) Gennaro Pescitelli et al.   CHEMICAL SOCIETY REVIEWS

Experimental and theoretical investigations of circular dichroism of donor-acceptor 1,1′-binaphthyls: Influence of substitution on the coupling amplitude and cotton effect of the charge-transfer band

(2011) Yoshito Nakai et al.   CHIRALITY

Modeling solvent effects on chiroptical properties

(2011) Benedetta Mennucci et al.   CHIRALITY

Fifty Years of Moore's Law

(2011) Chris A. Mack   IEEE TRANSACTIONS ON SEMICONDUCTOR MANUFACTURING

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers et al.   Journal of Chemical Theory and Computation

Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

(2011) Marie L. Laury et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes

(2011) Mark Rudolph et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Helimeric Porphyrinoids: Stereostructure and Chiral Resolution ofmeso-Tetraarylmorpholinochlorins

(2011) Christian Brückner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Circular dichroism: electronic

(2011) Ingolf Warnke et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Recent trends in conformational analysis

(2011) Andrea Mazzanti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient Diffuse Basis Sets for Density Functional Theory

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Absolute Configuration through the DFT Simulation of the Optical Rotation. Importance of the Correct Selection of the Input Geometry: A Caveat

(2010) Giuseppe Mazzeo et al.   JOURNAL OF ORGANIC CHEMISTRY

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2009) Jochen Autschbach   CHIRALITY

Absolute structural elucidation of natural products-A focus on quantum-mechanical calculations of solid-state CD spectra

(2009) Gennaro Pescitelli et al.   CHIRALITY

The Assignment of Absolute Stereostructures through Quantum Chemical Circular Dichroism Calculations

(2009) Gerhard Bringmann et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optical activity in conformationally flexible molecules: a theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene

(2009) T. Daniel Crawford et al.   MOLECULAR PHYSICS

Density Functionals with Broad Applicability in Chemistry

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

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate

(2008) Lars Goerigk et al.   CHEMPHYSCHEM

Calculation of conformational energies and optical rotation of the most simple chiral alkane

(2008) Stefan Grimme et al.   CHIRALITY

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

(2008) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules?

(2007) Prasad L. Polavarapu   CHIRALITY

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation