716 results on '"Martin, Jan M. L."'
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152. Some observations on the performance of the most recent exchange-correlation functionals for the large and chemically diverse GMTKN55 benchmark
153. Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
154. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies
155. The Anharmonic Force Field of Ethylene, C2H4, by Means of Accurate Ab Initio Calculations
156. An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers
157. Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC
158. DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction†
159. Empirical Double‐Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT.
160. 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
161. A simple model for scalar relativistic corrections to molecular total atomisation energies
162. Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals
163. Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions
164. The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n–1)d Subvalence Correlation
165. The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit
166. A simple ‘range extender’ for basis set extrapolation methods for MP2 and coupled cluster correlation energies
167. Explicitly correlated Wn theory: W1-F12 and W2-F12.
168. The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
169. Development of density functionals for thermochemical kinetics.
170. W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range.
171. Fully ab initio atomization energy of benzene via Weizmann-2 theory.
172. Performance of ab initio and density functional methods for conformational equilibria of [C.sub.n][H.sub.2n+2] alkane isomers (n = 4-8)
173. Benchmark thermochemistry of the [C.sub.n][H.sub.2n+2] alkane isomers (n = 2?8) and performance of density functional theory and composite Ab initio methods for dispersion-driven isomeric equilibria
174. Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds
175. Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, X[O.sub.n], and HX[O.sub.n] (X = F, Cl), and evaluation of DFT methods for these systems
176. 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
177. W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods
178. Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
179. Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations
180. MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS)
181. The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols
182. A simple model for scalar relativistic corrections to molecular total atomisation energies.
183. Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions.
184. 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.
185. Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field.
186. The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations.
187. Accurate ab initio total atomization energies of the Cn clusters (n=2–10).
188. Ab initio study of the molecules BC and B2C.
189. On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies.
190. Pulsed laser evaporation of boron/carbon pellets: Infrared spectra and quantum chemical structures and frequencies for BC2.
191. Benchmark ab initio energy profiles for the gas-phase S(sub N)2 reactions Y(super -) + CH3X - -> CH3Y + X(super -) (X,Y = F,Cl, Br). Validation of hybrid DFT methods
192. Electron Transfer Oxidation of Benzene and Aerobic Oxidation to Phenol
193. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
194. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
195. What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach
196. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
197. Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]
198. The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert.
199. The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective.
200. A Thiourea Tether in the Second Coordination Sphere as a Binding Site for CO2and a Proton Donor Promotes the Electrochemical Reduction of CO2to CO Catalyzed by a Rhenium Bipyridine-Type Complex
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