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Journal of Chemical Theory and Computation
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December 1, 2015
All-Electron Scalar Relativistic Basis Sets for the Lanthanides
Dimitrios A Pantazis, Frank Neese
Journal of Chemical Theory and Computation
|
April 22, 2021
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
Vijay Gopal Chilkuri, Frank Neese
Inorganic Chemistry
|
October 24, 2001
MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2)
Frank Neese, Edward I. Solomon
Journal of Computational Chemistry
|
March 25, 2021
Comparison of many-particle representations for selected-CI I: A tree based approach
Vijay Gopal Chilkuri, Frank Neese
The Journal of Chemical Physics
|
October 14, 2024
Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules
Marcos Casanova-Páez, Frank Neese
Journal of Chemical Theory and Computation
|
November 18, 2015
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G Liakos, Frank Neese
Journal of Chemical Theory and Computation
|
November 26, 2015
Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
Frank Neese, Edward F Valeev
Journal of Chemical Theory and Computation
|
February 15, 2022
Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
Ahmet Altun, Frank Neese, Giovanni Bistoni
Beilstein Journal of Organic Chemistry
|
May 17, 2018
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Ahmet Altun, Frank Neese, Giovanni Bistoni
The Journal of Chemical Physics
|
January 10, 2020
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory
Lucas Lang, Kantharuban Sivalingam, Frank Neese
Page
of 56
Search research articles
Search
Showing results (61-70 of 560) with videos related to
Sort By:
Page
of 56
Journal of Chemical Theory and Computation
|
December 1, 2015
All-Electron Scalar Relativistic Basis Sets for the Lanthanides
Dimitrios A Pantazis, Frank Neese
Journal of Chemical Theory and Computation
|
April 22, 2021
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
Vijay Gopal Chilkuri, Frank Neese
Inorganic Chemistry
|
October 24, 2001
MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2)
Frank Neese, Edward I. Solomon
Journal of Computational Chemistry
|
March 25, 2021
Comparison of many-particle representations for selected-CI I: A tree based approach
Vijay Gopal Chilkuri, Frank Neese
The Journal of Chemical Physics
|
October 14, 2024
Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules
Marcos Casanova-Páez, Frank Neese
Journal of Chemical Theory and Computation
|
November 18, 2015
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G Liakos, Frank Neese
Journal of Chemical Theory and Computation
|
November 26, 2015
Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
Frank Neese, Edward F Valeev
Journal of Chemical Theory and Computation
|
February 15, 2022
Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
Ahmet Altun, Frank Neese, Giovanni Bistoni
Beilstein Journal of Organic Chemistry
|
May 17, 2018
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Ahmet Altun, Frank Neese, Giovanni Bistoni
The Journal of Chemical Physics
|
January 10, 2020
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory
Lucas Lang, Kantharuban Sivalingam, Frank Neese
Page
of 56