:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Zhou, Joshua, Jangid, Bhavnesh, Hermes, Matthew, Gagliardi, Laura
Format:	Recurso digital
Language:	English
Published:	Zenodo 2026
Online Access:	https://doi.org/10.5281/zenodo.20040931
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
by: Hennefarth, Matthew R., et al.
Published: (2025)

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
by: Verma, Shreya, et al.
Published: (2025)

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
by: Fouda, Adam E. A., et al.
Published: (2025)

The stability and topological behaviors in lanthanide antiperovskite nitrides: a high-throughput study
by: Zhou, Shuxiang, et al.
Published: (2025)

Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
by: Frangoulis, Lion, et al.
Published: (2026)

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
by: Agarawal, Valay, et al.
Published: (2024)

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
by: Fouda, Adam E. A., et al.
Published: (2026)

High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
by: Zhou, Jiaqi, et al.
Published: (2025)

Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
by: Agarawal, Valay, et al.
Published: (2025)

Efficient training of generative models from multireference simulations and its application to the design of Dy complexes with large magnetic anisotropy
by: Khatibi, Zahra, et al.
Published: (2026)

Shedding light on a highly complex causal network in cerebral palsy
by: Luigi Gagliardi
Published: (2026)

Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
by: Oleynichenko, Alexander V., et al.
Published: (2024)

Enhancing Model Performance: Another Approach to Vision-Language Instruction Tuning
by: Vedanshu, et al.
Published: (2024)

Numerical solution technique for calculating interior crack condition parameters in the moving DBY‐EMPS model for semi‐permeable cracked magneto‐electro‐elastic materials
by: Kamlesh Jangid, et al.
Published: (2026)

Construction of high‐throughput magnetic circular dichroism measurement system and its application to research on magnetic and optical properties of phthalocyanine complexes
by: Satoko Suzuki, et al.
Published: (2024)

HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations
by: Nepal, Niraj K., et al.
Published: (2024)

Low-energy enhancement of the magnetic dipole radiation in odd-mass lanthanides
by: DeMartini, D., et al.
Published: (2024)

Synthesis and magnetic studies of copper(II)-lanthanide(III) 5-bromosalicylideneglycylglycine
by: B. Cristóvão
Published: (2009)

High-throughput calculations of antiferromagnets hosting anomalous transport phenomena
by: Nomoto, Takuya, et al.
Published: (2024)

Systematic opacity calculations for kilonovae -- II. Improved atomic data for singly ionized lanthanides
by: Kato, Daiji, et al.
Published: (2025)

The influence of thermal radiation and magnetic field on mixed convection Williamson fluid flow via a vertical channel using Adam optimization technique
by: Subham Jangid, et al.
Published: (2025)

Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
by: Wang, Qiaohong, et al.
Published: (2024)

The Localized Active Space Method with Unitary Selective Coupled Cluster
by: Mitra, Abhishek, et al.
Published: (2024)

Probing the variations of synthesis, antimicrobial activity, and optical properties of new lanthanide and transition metal complexes of salicylaldehyde‐dipropylenetriamine ligand
by: Mohammad Ebqa'ai, et al.
Published: (2024)

Subspace-projected multireference covariant density functional theory
by: Zhang, X., et al.
Published: (2024)

Nonlinear dynamical system approximation and adaptive control based on hybrid‐feed‐forward recurrent neural network: Simulation and stability analysis
by: R. Shobana, et al.
Published: (2024)

Design of a Novel Recurrent Neural Network Model for Identification and Adaptive Control of Dynamical Systems
by: Anjali Rai, et al.
Published: (2025)

Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: Tb, Dy, Ho, Er, Tm, Yb and Lu)
by: Jin, Hao, et al.
Published: (2026)

Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: La, Ce, Pr, Nd, Sm, Eu, and Gd)
by: Jin, Hao, et al.
Published: (2025)

Tailoring the properties of the 2D ferromagnet CrSBr by lanthanide doping
by: Dey, Sourav, et al.
Published: (2024)

Statistical uncertainty quantification for multireference covariant density functional theory
by: Zhang, X., et al.
Published: (2024)

High-throughput calculations of two-dimensional auxetic $M_4X_8$ with magnetism, electrocatalysis, and alkali metal battery applications
by: Wang, Haidi, et al.
Published: (2025)

Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution
by: Lizarazo-Ferro, Juan-David, et al.
Published: (2025)

High-throughput search for topological magnon materials
by: Karaki, Mohammed J., et al.
Published: (2024)

Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

High‐throughput detection of RNA modifications at single base resolution
by: Keren Ron, et al.
Published: (2024)

Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations
by: Koutná, Nikola, et al.
Published: (2024)

Hilbert space multireference coupled clusters tailored by matrix product states
by: Demel, Ondrej, et al.
Published: (2023)

Equation-of-motion internally contracted multireference unitary coupled-cluster theory
by: Li, Shuhang, et al.
Published: (2025)