Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?
Kesharwani, Manoj K, Brauer, Brina, Martin, Jan M. L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.03.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.03.2015)
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Journal Article
Halogen Bonds: Benchmarks and Theoretical Analysis
Kozuch, Sebastian, Martin, Jan M. L
Published in Journal of chemical theory and computation (09.04.2013)
Published in Journal of chemical theory and computation (09.04.2013)
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Journal Article
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
Haviv, Eynat, Azaiza-Dabbah, Dima, Carmieli, Raanan, Avram, Liat, Martin, Jan M. L, Neumann, Ronny
Published in Journal of the American Chemical Society (03.10.2018)
Published in Journal of the American Chemical Society (03.10.2018)
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Journal Article
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case
Santra, Golokesh, Cho, Minsik, Martin, Jan M. L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.06.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.06.2021)
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Journal Article
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls
Efremenko, Irena, Martin, Jan M. L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.10.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.10.2021)
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Journal Article
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?
Semidalas, Emmanouil, Martin, Jan M. L
Published in Journal of chemical theory and computation (14.07.2020)
Published in Journal of chemical theory and computation (14.07.2020)
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Journal Article
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
Semidalas, Emmanouil, Martin, Jan M. L
Published in Journal of chemical theory and computation (08.12.2020)
Published in Journal of chemical theory and computation (08.12.2020)
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Journal Article
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods
Santra, Golokesh, Semidalas, Emmanouil, Mehta, Nisha, Karton, Amir, Martin, Jan M. L
Published in Physical chemistry chemical physics : PCCP (27.10.2022)
Published in Physical chemistry chemical physics : PCCP (27.10.2022)
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Journal Article
Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
Santra, Golokesh, Semidalas, Emmanouil, Martin, Jan M. L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.06.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.06.2021)
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Journal Article
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
Sylvetsky, Nitai, Kesharwani, Manoj K, Martin, Jan M L
Published in The Journal of chemical physics (07.10.2017)
Published in The Journal of chemical physics (07.10.2017)
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Journal Article
Chirality-induced spin polarization places symmetry constraints on biomolecular interactions
Kumar, Anup, Capua, Eyal, Kesharwani, Manoj K., Martin, Jan M. L., Sitbon, Einat, Waldeck, David H., Naaman, Ron
Published in Proceedings of the National Academy of Sciences - PNAS (07.03.2017)
Published in Proceedings of the National Academy of Sciences - PNAS (07.03.2017)
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