198 results on '"Lao, Ka Un"'
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2. Improving second-order Møller–Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential.
3. Ab initio dispersion potentials based on physics-based functional forms with machine learning.
4. NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
5. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
6. Accurate molecular polarizabilities with coupled-cluster theory and machine learning
7. An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices.
8. Accurate prediction of global-density-dependent range-separation parameters based on machine learning.
9. Coherent Atomically-Thin Superlattices with Engineered Strain
10. Structure- and Morphology-Controlled Synthesis of Hexagonal Ni2–xZnxP Nanocrystals and Their Composition-Dependent Electrocatalytic Activity for Hydrogen Evolution Reaction.
11. Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters.
12. Photodissociation Dynamics of the Highly Stable ortho-Nitroaniline Cation
13. Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians
14. The Grassmann interpolation method for spin-unrestricted open-shell systems.
15. Electronic structure theory on modeling short-range noncovalent interactions between amino acids.
16. Generating accurate density matrices on the tangent space of a Grassmann manifold.
17. Non-covalent interactions of hydrogen cyanide and acetonitrile with the quinoline radical cation via ionic hydrogen bonding
18. Colloidal Synthesis of Homogeneous Ge1–x–ySiySnx Nanoalloys with Composition-Tunable Visible to Near-IR Optical Properties
19. Accurate molecular polarizabilities with coupled cluster theory and machine learning
20. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
21. Highly efficient CO2 electrochemical reduction on dual metal (Co–Ni)–nitrogen sites.
22. Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM vs. ADMA.
23. Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni5P4 Nanocrystals for the Hydrogen Evolution Reaction
24. Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain
25. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts.
26. Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene.
27. Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
28. Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni5P4 Nanocrystals for the Hydrogen Evolution Reaction.
29. Inclusion Complexation of S-Nitrosoglutathione for Sustained Nitric Oxide Release from Catheter Surfaces: A Strategy to Prevent and Treat Device-Associated Infections
30. Inclusion Complexation of S-Nitrosoglutathione for Sustained NO Release and Reduced Device Infection
31. Iron(III) Chloro Complexation at the Air–Aqueous FeCl3 Interface via Second Harmonic Generation Spectroscopy
32. Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni5P4Nanocrystals for the Hydrogen Evolution Reaction
33. Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA–Ellipticine, and HIV–Indinavir
34. Coherent Control of Molecular Dissociation by Selective Excitation of Nuclear Wave Packets
35. Inclusion Complexation of S‑Nitrosoglutathione for Sustained Nitric Oxide Release from Catheter Surfaces: A Strategy to Prevent and Treat Device-Associated Infections.
36. Ultrafast Dynamics of Nitro–Nitrite Rearrangement and Dissociation in Nitromethane Cation
37. Buffer concentration dramatically affects the stability of S-nitrosothiols in aqueous solutions
38. On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions.
39. Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion
40. Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory
41. Iron(III) Chloro Complexation at the Air–Aqueous FeCl3 Interface via Second Harmonic Generation Spectroscopy.
42. Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA–Ellipticine, and HIV–Indinavir.
43. Exceptional Sodium-Ion Storage by an Aza-Covalent Organic Framework for High Energy and Power Density Sodium-Ion Batteries
44. Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes
45. Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
46. Iron(III) Chloro Complexation at the Air–Aqueous FeCl3Interface via Second Harmonic Generation Spectroscopy
47. Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion.
48. On the Higher-Order Static Polarizabilities and Dispersion Coefficients of the Fullerenes: An Ab Initio Study
49. Attracting Opposites: Promiscuous Ion−π Binding in the Nucleobases
50. Competitive Adsorption as a Route to Area-Selective Deposition
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