标题
Homolytic molecular dissociation in natural orbital functional theory
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 45, Pages 20129
出版商
Royal Society of Chemistry (RSC)
发表日期
2011-09-10
DOI
10.1039/c1cp21696a
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。- Diradicals and Diradicaloids in Natural Orbital Functional Theory
- (2011) Xabier Lopez et al. CHEMPHYSCHEM
- A natural orbital functional for multiconfigurational states
- (2011) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Complete basis set limit extrapolation calculations with PNOF3
- (2010) J.M. Matxain et al. CHEMICAL PHYSICS LETTERS
- Time-dependent natural orbitals and occupation numbers
- (2010) H. Appel et al. EPL
- Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior
- (2010) Brecht Verstichel et al. JOURNAL OF CHEMICAL PHYSICS
- Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series
- (2010) Helen van Aggelen et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: The role of the positivity N-representability conditions in natural orbital functional theory
- (2010) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Communications: Accurate description of atoms and molecules by natural orbital functional theory
- (2010) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study
- (2010) X. Lopez et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Adiabatic approximation in time-dependent reduced-density-matrix functional theory
- (2010) Ryan Requist et al. PHYSICAL REVIEW A
- Response Calculations with an Independent Particle System with an Exact One-Particle Density Matrix
- (2010) K. J. H. Giesbertz et al. PHYSICAL REVIEW LETTERS
- Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
- (2010) N. N. Lathiotakis et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- Spin conserving natural orbital functional theory
- (2009) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems
- (2009) K. J. H. Giesbertz et al. JOURNAL OF CHEMICAL PHYSICS
- Iterative diagonalization for orbital optimization in natural orbital functional theory
- (2009) M. Piris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- MOLCAS 7: The Next Generation
- (2009) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms
- (2009) Helen Van Aggelen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer
- (2008) Mario Piris et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Piris natural orbital functional study of the dissociation of the radical helium dimer
- (2008) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Correlation holes for the helium dimer
- (2008) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation
- (2008) Daniel R. Rohr et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized Kohn-Sham system in one-matrix functional theory
- (2008) Ryan Requist et al. PHYSICAL REVIEW B
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 NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started