Related references
Note: Only part of the references are listed.Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
Rebecca Sure et al.
CHEMISTRYOPEN (2016)
Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
Eric Bremond et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data
F. Reinscheid et al.
JOURNAL OF MOLECULAR STRUCTURE (2016)
Circular Dichroism and TDDFT Investigation of Chiral Fluorinated Aryl Benzyl Sulfoxides
Roberto Berardozzi et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2015)
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Electronic Circular Dichroism of Chiral Alkenes: B3LYP and CAM-B3LYP Calculations
Francisco E. Jorge et al.
CHIRALITY (2015)
Axially Chiral BODIPY DYEmers: An Apparent Exception to the Exciton Chirality Rule
Torsten Bruhn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Absolute Stereochemistry of a 4a-Hydroxyriboflavin Analogue of the Key Intermediate of the FAD-Monooxygenase Cycle
Soichiro Iwahana et al.
CHEMISTRY-A EUROPEAN JOURNAL (2014)
C, C- and N,C-Coupled Dimers of 2-Aminotetraphenylporphyrins: Regiocontrolled Synthesis, Spectroscopic Properties, and Quantum-Chemical Calculations
Torsten Bruhn et al.
CHEMISTRY-A EUROPEAN JOURNAL (2014)
Comparison of Experimental and Calculated Chiroptical Spectra for Chiral Molecular Structure Determination
Prasad L. Polavarapu et al.
CHIRALITY (2014)
Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
Ciro A. Guido et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Circular dichroism calculation for natural products
Alfarius Eko Nugroho et al.
JOURNAL OF NATURAL MEDICINES (2014)
Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete
Dagmara K. Derewacz et al.
JOURNAL OF NATURAL PRODUCTS (2014)
Absolute Configuration of a Rare Sesquiterpene: (+)-3-Ishwarone
Fernando M. S. Junior et al.
JOURNAL OF NATURAL PRODUCTS (2014)
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
Christoph Bannwarth et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
Double-hybrid density functionals
Lars Goerigk et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
The calculations of excited-state properties with Time-Dependent Density Functional Theory
Carlo Adamo et al.
CHEMICAL SOCIETY REVIEWS (2013)
SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra
Torsten Bruhn et al.
CHIRALITY (2013)
Lignans from Schisandra sphenathera Rehd. et Wils. and semisynthetic schisantherin A analogues: Absolute configuration, and their estrogenic and anti-proliferative activity
Han-Wei Liu et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2013)
TD-DFT benchmarks: A review
Adele D. Laurent et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Communication: One third: A new recipe for the PBE0 paradigm
Ciro A. Guido et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Theoretical and Experimental Studies of Circular Dichroism of Mono-and Diazonia[6]helicenes
Yoshito Nakai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution
Anna Pikulska et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Reconciliation of Chemical, Enzymatic, Spectroscopic and Computational Data To Assign the Absolute Configuration of the DNA Base Lesion Spiroiminodihydantoin
Aaron M. Fleming et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
Stefan Grimme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Molecular Structure Determination Using Chiroptical Spectroscopy: Where We May Go Wrong?
Prasad L. Polavarapu
CHIRALITY (2012)
New Anthracene Derivatives - Structure Elucidation and Antimicrobial Activity
Abdessamad Debbab et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2012)
Why the Standard B3LYP/6-31G*Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
Holger Kruse et al.
JOURNAL OF ORGANIC CHEMISTRY (2012)
Circular dichroism: electronic
Ingolf Warnke et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Excited state coupled cluster methods
Kristian Sneskov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Recent trends in conformational analysis
Andrea Mazzanti et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Conformational aspects in the studies of organic compounds by electronic circular dichroism
Gennaro Pescitelli et al.
CHEMICAL SOCIETY REVIEWS (2011)
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
Yoshito Nakai et al.
CHIRALITY (2011)
Modeling Solvent Effects on Chiroptical Properties
Benedetta Mennucci et al.
CHIRALITY (2011)
Fifty Years of Moore's Law
Chris A. Mack
IEEE TRANSACTIONS ON SEMICONDUCTOR MANUFACTURING (2011)
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
Tangui Le Bahers et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Harmonic Vibrational Frequencies: Scale Factors for Pure, Hybrid, Hybrid Meta, and Double-Hybrid Functionals in Conjunction with Correlation Consistent Basis Sets
Marie L. Laury et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes
Mark Rudolph et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Helimeric Porphyrinoids: Stereostructure and Chiral Resolution of meso-Tetraarylmorpholinochlorins
Christian Brueckner et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Minimally augmented Karlsruhe basis sets
Jingjing Zheng et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Efficient Diffuse Basis Sets for Density Functional Theory
Ewa Papajak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Absolute Configuration through the DFT Simulation of the Optical Rotation. Importance of the Correct Selection of the Input Geometry: A Caveat
Giuseppe Mazzeo et al.
JOURNAL OF ORGANIC CHEMISTRY (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Computing Chiroptical Properties with First-Principles Theoretical Methods: Background and Illustrative Examples
Jochen Autschbach
CHIRALITY (2009)
Absolute Structural Elucidation of Natural Products-A Focus on Quantum-Mechanical Calculations of Solid-State CD Spectra
Gennaro Pescitelli et al.
CHIRALITY (2009)
The Assignment of Absolute Stereostructures through Quantum Chemical Circular Dichroism Calculations
Gerhard Bringmann et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2009)
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
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Optical activity in conformationally flexible molecules: a theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene
T. Daniel Crawford et al.
MOLECULAR PHYSICS (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate
Lars Goerigk et al.
CHEMPHYSCHEM (2008)
Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules?
Prasad L. Polavarapu
CHIRALITY (2008)
Calculation of conformational energies and optical rotation of the most simple chiral alkane
Stefan Grimme et al.
CHIRALITY (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane
Roman M. Balabin
JOURNAL OF CHEMICAL PHYSICS (2008)
TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra
T. Daniel Crawford et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
General performance of density functionals
Sergio Filipe Sousa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Renaissance in chiroptical spectroscopic methods for molecular structure determination
Prasad L. Polavarapu
CHEMICAL RECORD (2007)
Critical assessment of the performance of density functional methods for several atomic and molecular properties
Kevin E. Riley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods
Giuseppe Bifulco et al.
CHEMICAL REVIEWS (2007)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: A time-dependent density functional study
BC Mort et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Density functional theory calculation of electronic circular dichroism using London orbitals
M Pecul et al.
CHEMICAL PHYSICS LETTERS (2004)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes
A Dreuw et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Absolute configuration determination of chiral molecules in the solution state using vibrational circular dichroism
TB Freedman et al.
CHIRALITY (2003)
Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra
C Diedrich et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Share Paper
