Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals
出版年份 2022 全文链接
标题
Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 156, Issue 15, Pages 154114
出版商
AIP Publishing
发表日期
2022-03-29
DOI
10.1063/5.0088922
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Origin invariant full optical rotation tensor in the length dipole gauge without London atomic orbitals
- (2021) Marco Caricato et al. JOURNAL OF CHEMICAL PHYSICS
- Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response
- (2020) Niklas Niemeyer et al. Journal of Chemical Theory and Computation
- Origin invariant optical rotation in the length dipole gauge without London atomic orbitals
- (2020) Marco Caricato JOURNAL OF CHEMICAL PHYSICS
- Broad-Band Ultraviolet CD Spectroscopy of Ultrafast Peptide Backbone Conformational Dynamics
- (2019) Malte Oppermann et al. Journal of Physical Chemistry Letters
- Electronic Circular Dichroism Spectroscopy of Proteins
- (2019) David M. Rogers et al. Chem
- Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
- (2019) Lukas Konecny et al. JOURNAL OF CHEMICAL PHYSICS
- Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments
- (2018) Dávid Mester et al. JOURNAL OF CHEMICAL PHYSICS
- Serenity : A subsystem quantum chemistry program
- (2018) Jan P. Unsleber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Diet and the epigenome
- (2018) Yi Zhang et al. Nature Communications
- Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators
- (2016) Benjamin Helmich-Paris et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Electronic Circular Dichroism of Highly Conjugated π-Systems: Breakdown of the Tamm–Dancoff/Configuration Interaction Singles Approximation
- (2015) Christoph Bannwarth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the determination of the diagonal components of the optical activity tensor in chiral molecules
- (2014) Stefano Pelloni et al. JOURNAL OF CHEMICAL PHYSICS
- A systematic way for the cost reduction of density fitting methods
- (2014) Mihály Kállay JOURNAL OF CHEMICAL PHYSICS
- Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets
- (2013) Kenneth B. Wiberg et al. CHIRALITY
- Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory
- (2013) Joanna Kauczor et al. JOURNAL OF CHEMICAL PHYSICS
- Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application
- (2013) Tobias Risthaus et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Conformational aspects in the studies of organic compounds by electronic circular dichroism
- (2011) Gennaro Pescitelli et al. CHEMICAL SOCIETY REVIEWS
- Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors
- (2011) Jochen Autschbach CHEMPHYSCHEM
- Comparison of standard and damped response formulations of magnetic circular dichroism
- (2011) Thomas Kjærgaard et al. JOURNAL OF CHEMICAL PHYSICS
- Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs
- (2011) Nina O. C. Winter et al. JOURNAL OF CHEMICAL PHYSICS
- Circular dichroism: electronic
- (2011) Ingolf Warnke et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples
- (2009) Jochen Autschbach CHIRALITY
- Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra
- (2009) Fabrizio Santoro et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Quasienergy formulation of damped response theory
- (2009) Kasper Kristensen et al. JOURNAL OF CHEMICAL PHYSICS
- An organometallic route to long helicenes
- (2009) P. Sehnal et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra
- (2008) Dmitry Shcherbin et al. CHEMICAL PHYSICS
- Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories
- (2008) Akio Takatsuka et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory
- (2008) Lars Goerigk et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
- (2008) Arnim Hellweg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started