906 results on '"Schaefer III, Henry F."'
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2. Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
3. Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.
4. MolSym: A Python package for handling symmetry in molecular quantum chemistry.
5. Cumulants as the Variables of Density Cumulant Theory: A Path to Hermitian Triples
6. Coupled Cluster Externally Corrected by Adaptive Configuration Interaction
7. Convergent ab initio analysis of the multi-channel HOBr + H reaction.
8. Assessing the Orbital-Optimized Unitary Ansatz for Density Cumulant Theory
9. Comparison of multifidelity machine learning models for potential energy surfaces.
10. Hydrogen bonding as a probe of electron density Variations: Substituted pyridines
11. Comparative Study of Neutral and Cationic Sn2H2: Toward Laboratory Detection of the Cation.
12. Pb2H2+: convergent quantum mechanical study of seven lead hydride cation structures. Toward laboratory identification.
13. Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory.
14. A scientific biography of Dr. Timothy J. Lee*
15. Enthalpies of formation for Criegee intermediates: A correlation energy convergence study.
16. Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic silane.
17. The heavy Carbene analogues SbH2+ and BiH2+. Convergent quantum mechanical studies*.
18. The heavy Carbene analogues and . Convergent quantum mechanical studies*
19. Helium droplet infrared spectroscopy of the butyl radicals.
20. Structures and Energetics of E2H3+ (E = As, Sb, and Bi) Cations.
21. Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory
22. Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies
23. From Carbene-Dithiolene Zwitterion Mediated B–H Bond Activation to BH3·SMe2‑Assisted Boron–Boron Bond Formation.
24. Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF4–(H2O)n=1,2,3,4.
25. Is the polarization of the CC bond imperative for bifunctional outer-sphere CC hydrogenation?
26. Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry.
27. Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight.
28. MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics.
29. Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical–Experimental Study.
30. The noncovalent interaction between water and the 3P ground state of the oxygen atom*.
31. Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory.
32. High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions.
33. Probing the Potential Energy Profile of the I + (H 2 O) 3 → HI + (H 2 O) 2 OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included.
34. Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands
35. Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study.
36. Substituent effects on the aromaticity of benzene—An approach based on interaction coordinates.
37. Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium
38. A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide
39. Concordant Mode Approach for Molecular Vibrations.
40. Phosphine-Mediated Cleavage of Sulfur–Sulfur Bonds.
41. Toward the Observation of the Tin and Lead Analogs of Formaldehyde.
42. Four isomers of In2H2: a careful comparison between theory and experiment
43. Reductive coupling of carbon monoxide to glycolaldehyde and hydroxypyruvaldehyde polyanions in binuclear cyclopentadienyl lanthanum and lutetium derivatives: analogies to cyclooctatetraene thorium chemistry
44. Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H2CN).
45. Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene.
46. Activation of Ammonia by a Carbene-Stabilized Dithiolene Zwitterion.
47. Demarcating Noncovalent and Covalent Bond Territories: Imine-CO2 Complexes and Cooperative CO2 Capture.
48. Bis(heptalene) “submarine” metal dimer sandwich compounds (C12H10)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni)
49. Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species
50. Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?
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