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457 results on '"Laura Gagliardi"'

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1. MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

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5. Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes

6. Localized Active Space-State Interaction: a Multireference Method for Chemical Insight

10. Metal-organic framework supported single-site nickel catalysts for butene dimerization

11. Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface

13. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

14. Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex

16. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

18. Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

20. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

21. Discovery of spontaneous de-interpenetration through charged point-point repulsions

22. Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

23. Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

24. Linearized Pair-Density Functional Theory

25. Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States

26. Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study

27. Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

28. Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

29. Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation

30. Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

31. Metal–Metal Bonding in Actinide Dimers: U2 and U2–

32. Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4l

33. Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal-Organic Frameworks

34. High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic Framework-Supported Catalyst Design

35. Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron‐Semiquinoid Coordination Polymers**

36. Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

37. Cu[Ni(2,3-pyrazinedithiolate)2] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution

38. Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

39. Light‐Driven Hydrodefluorination of Electron‐Rich Aryl Fluorides by an Anionic Rhodium‐Gallium Photoredox Catalyst

40. Sulfated Zirconium Metal-Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis

41. Analytic gradients for compressed multistate pair-density functional theory

43. Multireference Study of Optically Addressable Vanadium-Based Molecular Qubit Candidates

45. Photocatalytic Biocidal Coatings Featuring Zr

46. Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks

47. Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

48. Multiconfiguration Pair-Density Functional Theory

49. A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation

50. Role of Triplet States in the Photodynamics of Aniline