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Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1525-1539

2015

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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

Journal of the American Chemical Society, 2018-10, Vol.140 (39), p.12451-12456

2018

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DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Physical chemistry chemical physics : PCCP, 2011-12, Vol.13 (45), p.20104-20107

2011

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Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3791-3799

2014

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The Rate-Determining Step is Dead. Long Live the Rate-Determining State

Chemphyschem, 2011-06, Vol.12 (8), p.1413-1418

2011

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Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2327-2344

2013

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Halogen Bonds: Benchmarks and Theoretical Analysis

Journal of chemical theory and computation, 2013-04, Vol.9 (4), p.1918-1931

2013

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Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1701-1714

2015

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What Can We Learn about Dispersion from the Conformer Surface of n‑Pentane?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3118-3132

Martin, Jan M. L

2013

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Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

Journal of computational chemistry, 2016-01, Vol.37 (1), p.49-58

2016

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Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Journal of chemical theory and computation, 2009-10, Vol.5 (10), p.2687-2693

2009

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Double-Hybrid Functionals for Thermochemical Kinetics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-01, Vol.112 (1), p.3-8

2008

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Explicitly correlated Wn theory: W1-F12 and W2-F12

The Journal of chemical physics, 2012-03, Vol.136 (12), p.124114-124114

2012

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Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (21), p.4614-4627

2021

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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2269-2277

2013

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Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (19), p.7028-7031

2013

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W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods

Journal of computational chemistry, 2017-09, Vol.38 (24), p.2063-2075

2017

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Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-10, Vol.125 (40), p.8987-8999

2021

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Photochemical Reduction of Carbon Dioxide Catalyzed by a Ruthenium-Substituted Polyoxometalate

Chemistry : a European journal, 2010-01, Vol.16 (4), p.1356-1364

2010

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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?

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4238-4255

2020

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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

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7507-7524

2020

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Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (21), p.4628-4638

2021

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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes

The Journal of chemical physics, 2017-10, Vol.147 (13), p.134106-134106

2017

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The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.20905-20925

2016

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Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

Proceedings of the National Academy of Sciences - PNAS, 2017-03, Vol.114 (10), p.2474-2478

2017

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Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

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

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

The Rate-Determining Step is Dead. Long Live the Rate-Determining State

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

Halogen Bonds: Benchmarks and Theoretical Analysis

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

What Can We Learn about Dispersion from the Conformer Surface of n‑Pentane?

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Double-Hybrid Functionals for Thermochemical Kinetics

Explicitly correlated Wn theory: W1-F12 and W2-F12

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods

Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls

Photochemical Reduction of Carbon Dioxide Catalyzed by a Ruthenium-Substituted Polyoxometalate

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?

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

Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections

The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

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