标题
From orbitals to observables and back
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 153, Issue 8, Pages 080901
出版商
AIP Publishing
发表日期
2020-08-24
DOI
10.1063/5.0018597
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。- Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons
- (2020) Maxim V. Ivanov et al. Journal of Physical Chemistry Letters
- Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy
- (2020) Samer Gozem et al. Journal of Physical Chemistry Letters
- A simple molecular orbital picture of RIXS distilled from many-body damped response theory
- (2020) Kaushik D. Nanda et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules
- (2020) Maxim V. Ivanov et al. Journal of Physical Chemistry Letters
- Three-dimensional tomographic imaging of molecular orbitals by photoelectron momentum microscopy
- (2019) Martin Graus et al. EUROPEAN PHYSICAL JOURNAL B
- General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
- (2019) Pavel Pokhilko et al. JOURNAL OF CHEMICAL PHYSICS
- Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices
- (2019) Pavel Pokhilko et al. Journal of Physical Chemistry Letters
- Benchmarking Excited-State Calculations Using Exciton Properties
- (2018) Stefanie A. Mewes et al. Journal of Chemical Theory and Computation
- Structure Optimization of Temporary Anions
- (2018) Zsuzsanna Benda et al. Journal of Chemical Theory and Computation
- Understanding Processes Following Resonant Electron Attachment: Minimum-Energy Crossing Points between Anionic and Neutral Potential Energy Surfaces
- (2018) Zsuzsanna Benda et al. Journal of Chemical Theory and Computation
- Real and Imaginary Excitons: Making Sense of Resonance Wave Functions by Using Reduced State and Transition Density Matrices
- (2018) Wojciech Skomorowski et al. Journal of Physical Chemistry Letters
- Bound and continuum-embedded states of cyanopolyyne anions
- (2018) Wojciech Skomorowski et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces
- (2018) Zsuzsanna Benda et al. Journal of Physical Chemistry Letters
- Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method
- (2017) Zsuzsanna Benda et al. JOURNAL OF CHEMICAL PHYSICS
- Sisyphus Laser Cooling of a Polyatomic Molecule
- (2017) Ivan Kozyryev et al. PHYSICAL REVIEW LETTERS
- Proposal for Laser Cooling of Complex Polyatomic Molecules
- (2016) Ivan Kozyryev et al. CHEMPHYSCHEM
- Entanglement entropy of electronic excitations
- (2016) Felix Plasser JOURNAL OF CHEMICAL PHYSICS
- Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
- (2016) Thomas-C. Jagau et al. JOURNAL OF CHEMICAL PHYSICS
- Polyatomic Candidates for Cooling of Molecules with Lasers from Simple Theoretical Concepts
- (2016) Timur A. Isaev et al. PHYSICAL REVIEW LETTERS
- Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks
- (2015) Kaushik D. Nanda et al. JOURNAL OF CHEMICAL PHYSICS
- Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?
- (2015) Samer Gozem et al. Journal of Physical Chemistry Letters
- Many-body transitions in a single molecule visualized by scanning tunnelling microscopy
- (2015) Fabian Schulz et al. Nature Physics
- Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction
- (2015) M. P. Minitti et al. PHYSICAL REVIEW LETTERS
- Exploring three-dimensional orbital imaging with energy-dependent photoemission tomography
- (2015) S. Weiß et al. Nature Communications
- Laboratory-Frame Photoelectron Angular Distributions in Anion Photodetachment: Insight into Electronic Structure and Intermolecular Interactions
- (2014) Andrei Sanov Annual Review of Physical Chemistry
- Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion
- (2014) Michael W. Schmidt et al. JOURNAL OF CHEMICAL PHYSICS
- New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
- (2014) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- New tools for the systematic analysis and visualization of electronic excitations. II. Applications
- (2014) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures
- (2014) Stefanie A. Bäppler et al. PHYSICAL REVIEW A
- Ring-Closing Reaction in Diarylethene Captured by Femtosecond Electron Crystallography
- (2013) Hubert Jean-Ruel et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra
- (2012) S. Knippenberg et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled-cluster theory and its equation-of-motion extensions
- (2011) Rodney J. Bartlett Wiley Interdisciplinary Reviews-Computational Molecular Science
- Excited state coupled cluster methods
- (2011) Kristian Sneskov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Slow Magnetic Relaxation in a High-Spin Iron(II) Complex
- (2010) Danna E. Freedman et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Photoelectron imaging: an experimental window into electronic structure
- (2009) Richard Mabbs et al. CHEMICAL SOCIETY REVIEWS
- Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals
- (2009) C. Melania Oana et al. JOURNAL OF CHEMICAL PHYSICS
- Reconstruction of Molecular Orbital Densities from Photoemission Data
- (2009) P. Puschnig et al. SCIENCE
- Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
- (2008) Anna I. Krylov Annual Review of Physical Chemistry
- Photoelectron imaging of negative ions
- (2008) Andrei Sanov et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search