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open source ab initio electronic structure program  (Janssen)

 
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    Janssen open source ab initio electronic structure program
    Open Source Ab Initio Electronic Structure Program, supplied by Janssen, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/open-source+program/ab+electronic+initio+open+program+source+structure/pm42309004-529-68-42
    Average 86 stars, based on 1 article reviews
    open source ab initio electronic structure program - by Bioz Stars, 2026-10
    86/100 stars

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    Article Title: Hierarchical Chiral Self-Assembly of Nanocylinders Composed of Sequence-Defined Mesogenic Dimers.
    Article Snippet: XXXX, XXX, XXX−XXX P (106) Turney, J. M.; Simmonett, A. C.; Parrish, R. M.; Hohenstein, E. G.; Evangelista, F. A.; Fermann, J. T.; Mintz, B. J.; Burns, L. A.; Wilke, J. J.; Abrams, M. L.; Russ, N. J.; Leininger, M. L.; Janssen, C. L.; Seidl, E. T.; Allen, W. D.; Schaefer, H. F.; King, R. A.; Valeev, E. F.; Sherrill, C. D.; Crawford, T. D. Psi4: An Open-Source Ab Initio Electronic Structure Program.

    Article Title: System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes.
    Article Snippet: Accurate estimates of the spin-splitting energy (SSE) are essential for proper modeling of transition metal complex (TMC) catalysts and functional materials but are notoriously challenging to achieve.. Over a large set of over 450 TMCs, we demonstrate that adding Hartree−Fock exchange (HFX) to semilocal density functionals (e.g., PBE or SCAN) in a system-specific fashion provides the flexibility to significantly reduce errors relative to reference wave function theory (i.e., DLPNO−CCSD(T)) values.. Nevertheless, to do so requires that one knows the correct amount of HFX to add to the functional, which is systemdependent.

    Article Title: Advancing the CL&Pol Polarizable Force Field for Accurate Modeling of Mg 2+ , Ca 2+ , and Zn 2+ Electrolytes.
    Article Snippet: Divalent cations such as Mg2+, Ca2+, or Zn2+ are promising candidates for powerful and affordable post-Li batteries due to their high natural abundance and an expected two-electron transfer per charge carrier.. But an accurate representation of divalent cations in electrolytes by molecular dynamics simulations remains challenging due to the effects of their high charge density.. For ionic systems such as the ones studied here, a molecular interaction model with explicit polarization terms, using Drude induced dipoles, largely improves the representation of equilibrium and transport properties when compared to fixed-charge models.

    Article Title: Predicting the Strength of Stacking Interactions between Heterocycles and Aromatic Amino Acid Side Chains.
    Article Snippet: Despite the ubiquity of stacking interactions between heterocycles and aromatic amino acids in biological systems, our ability to predict their strength, even qualitatively, is limited.. On the basis of rigorous ab initio data, we developed simple predictive models of the strength of stacking interactions between heterocycles commonly found in biologically active molecules and the amino acid side chains Phe, Tyr, and Trp.. These models provide reliable predictions of the stacking ability of a given heterocycle based on readily computed heterocycle descriptors, eliminating the need for quantum chemical computations of stacked dimers.

    Article Title: Supplementary Information for Elucidating the Phosphate Binding Mode of PBP: The Critical Effect of Buffer Solution
    Article Snippet: Turney, J. M.; Simmonett, A. C.; Parrish, R. M.; Hohenstein, E. G.; Evangelista, F. A.; Fermann, J. T.; Mintz, B. J.; Burns, L. A.; Wilke, J. J.; Abrams, M. L.; Russ, N. J.; Leininger, M. L.; Janssen, C. L.; Seidl, E. T.; Allen, W. D.; Schaefer, H. F.; King, R. A.; Valeev, E. F.; Sherrill, C. D.; Crawford, T. D., PSI4: an open- source ab initio electronic structure program.

    Article Title: Supporting Information for Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer
    Article Snippet: 2011, 135, 174107/1-174107/13. (11) Turney, J. M.; Simmonett, A. C.; Parrish, R. M.; Hohenstein, E. G.; Evangelista, F. A.; Fermann, J. T.; Mintz, B. J.; Burns, L. A.; Wilke, J. J.; Abrams, M. L.; Russ, N. J.; Leininger, M. L.; Janssen, C. L.; Seidl, E. T.; Allen, W. D.; Schaefer, H. F.; King, R. A.; Valeev, E. F.; Sherrill, C. D.; Crawford, T. D. PSI4: An Open-Source Ab Initio Electronic Structure Program.

    Article Title: Lewis-Acid-Promoted Ligand-Controlled Regiodivergent Cycloaddition of Pd-Oxyallyl with 1,3-Dienes: Reaction Development and Origins of Selectivities.
    Article Snippet: [16] Turney, J. M.; Simmonett, A. C.; Parrish, R. M.; Hohenstein, E. G.; Evangelista, F. A.; Fermann, J. T.; Mintz, B. J.; Burns, L. A.; Wilke, J. J.; Abrams, M. L.; Russ, N. J.; Leininger, M. L.; Janssen, C. L.; Seidl, E. T.; Allen, W. D.; Schaefer, H. F.; King, R. A.; Valeev, E. F.; Sherrill, C. D.; Crawford, T. D. PSI4: an open-source ab initio electronic structure program.

    Article Title: The XSO framework (v0.1) and Phydra library (v0.1) for a flexible, reproducible, and integrated plankton community modeling environment in Python
    Article Snippet: It has become more common to publish model source code, and there is an ongoing development of open-source frameworks that can make models more approachable, flexible, and reproducible (Janssen et al., 2015).



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