- Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins
2024/05/21 by G. Ganguly, Zdeněk Havlas, Josef Michl · 1 voice · 1 citation
Chemistry · Engineering · Materials Science · #Ab initio #Ab initio quantum chemistry methods #Absorption (acoustics) #Absorption spectroscopy #Atomic physics #Chemistry #Complete active space #Computational chemistry #Configuration interaction #Coupling (piping) #Density functional theory #Inorganic chemistry #Metal-Catalyzed Oxygenation Mechanisms #Molecule #Multireference configuration interaction #Optics #Organic chemistry #Perturbation theory (quantum mechanics) #Photochemistry #Porphyrin and Phthalocyanine Chemistry #Quantum mechanics #Relativistic quantum chemistry #Spin–orbit interaction #Surface Chemistry and Catalysis
- Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor
2023/06/19 by Abdallah Ammar, Ammar, Abdallah, Anthony Scemama +3 · 4 citations
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic orbital #Basis (linear algebra) #Chemical Physics (physics.chem-ph) #Chemistry #Computational chemistry #Configuration interaction #Extrapolation #FOS: Physical sciences #Geometry #Mathematical analysis #Mathematics #Molecular spectroscopy and chirality #Molecule #Orthonormal basis #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics
- Real space Hartree-Fock configuration interaction method for complex lateral quantum dot molecules
2005/11/30 by Ramin M. Abolfath, Pawel Hawrylak · 1 citation
Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Configuration interaction #Electron #Excited state #Full configuration interaction #Ground state #Quantum and electron transport phenomena #Quantum dot #Semiconductor Quantum Structures and Devices #Space (punctuation) #Wave function #cond-mat.mes-hall
- Breakdown of the singlet and triplet nature of electronic states of the superheavy element 114 dihydride (114H2)
2002/10/10 by K. Balasubramanian · 1 citation
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Atomic and Molecular Physics #Singlet state #Spin–orbit interaction #Excited state #Atomic physics #Physics #Spin (aerodynamics) #Relativistic quantum chemistry #Superheavy Elements #Electron #Coupling (piping) #Configuration interaction #Triplet state #Orbit (dynamics) #Chemistry #Quantum mechanics #Materials science
- Ground State Electron Configuration of Rutherfordium: Role of Dynamic Correlation
1995/02/13 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa · 5 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic orbital #Atomic physics #Basis set #Configuration interaction #Coulomb #Coupled cluster #Electron #Electronic correlation #Excited state #Gaussian #Ground state #Hamiltonian (control theory) #Inorganic Chemistry and Materials #Molecule #Physics #Quantum mechanics