108 results on '"Martin, Jan M. L."'
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2. Correction to “Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case”
3. Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals
4. The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row
5. Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
6. Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
7. Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights
8. MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?
9. Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
10. Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–Piperidine
11. Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls
12. Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation
13. Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
14. Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case
15. Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core–Valence Correlation, and F12 Alternatives
16. Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
17. Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins
18. Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems
19. Tribute to Leo Radom
20. Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
21. A Thiourea Tether in the Second Coordination Sphere as a Binding Site for CO2 and a Proton Donor Promotes the Electrochemical Reduction of CO2 to CO Catalyzed by a Rhenium Bipyridine-Type Complex
22. The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n–1)d Subvalence Correlation
23. Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
24. Electron Transfer Oxidation of Benzene and Aerobic Oxidation to Phenol
25. What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach
26. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
27. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
28. New Ruthenium Nitrosyl Pincer Complexes Bearing an O2 Ligand. Mono-Oxygen Transfer
29. Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?
30. Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
31. Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies
32. Equilibrium Gas-Phase Structures of Sodium Fluoride, Bromide, and Iodide Monomers and Dimers
33. Polyoxometalate-Catalyzed Insertion of Oxygen from O2 into Tin–Alkyl Bonds
34. CO-Induced Methyl Migration in a Rhodium Thiophosphoryl Pincer Complex and Its Comparison with Phosphine-Based Complexes: The Divergent Effects of S and P Donor Ligands
35. Benzyl Cation Stabilized by Metal Complexation. Relative Stability of Coordinated Methylene Arenium, π-Benzylic, and σ-Benzylic Structures
36. What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
37. Halogen Bonds: Benchmarks and Theoretical Analysis
38. “Turning Over” Definitions in Catalytic Cycles
39. Exclusive C–C Oxidative Addition in a Rhodium Thiophosphoryl Pincer Complex and Computational Evidence for an η3-C–C–H Agostic Intermediate
40. O(3P) + CO2 Collisions at Hyperthermal Energies: Dynamics of Nonreactive Scattering, Oxygen Isotope Exchange, and Oxygen-Atom Abstraction
41. What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span Model
42. DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
43. DFT Study of the Structure and Reactivity of the Terminal Pt(IV)-Oxo Complex Bearing No Electron-Withdrawing Ligands
44. Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n = 4−8)
45. Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory
46. Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
47. Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds
48. Post-CCSD(T) ab Initio Thermochemistry of Halogen Oxides and Related Hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and Evaluation of DFT Methods for These Systems
49. Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
50. Halogen-Bonded Supramolecular Assemblies Based on Phenylethynyl Pyridine Derivatives: Driving Crystal Packing through Systematic Chemical Modifications
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