List of works - Jan M.L. Martin

A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum

article

A fully ab initio potential curve of near-spectroscopic quality for OH− ion: importance of connected quadruple excitations and scalar relativistic effects

scientific article published on 01 March 2001

Ab InitioStudy of the Electronic Spectrum of the SiN Radical

scientific article published on 01 March 1998

Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules

Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule

Ab initio total atomization energies of small molecules — towards the basis set limit

article by Jan M.L. Martin published September 1996 in Chemical Physics Letters

Accurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated forms

article

Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads

Active site electronic structure and dynamics during metalloenzyme catalysis.

scientific article published in February 2003

An accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material TdN4

Anharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarization

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

article

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

Automatic generation of complementary auxiliary basis sets for explicitly correlated methods

scientific article published on 19 July 2022

Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods

scientific article published on 11 October 2007

Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

Basis set convergence for geometry and harmonic frequencies. Are h functions enough?

article

Basis set convergence in second-row compounds. The importance of core polarization functions

article by Jan M.L. Martin & Olivier Uzan published January 1998 in Chemical Physics Letters

Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

article

Basis set convergence of post-CCSD contributions to molecular atomization energies

scientific article published on 01 August 2007

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

scientific article published on 11 December 2015

Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = LiF)

Benchmark ab initio potential curves for the light diatomic hydrides. Unusually large nonadiabatic effects in BeH and BH

article by Jan M.L. Martin published February 1998 in Chemical Physics Letters

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

article

Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria.

scientific article published in July 2009

Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors

scientific article published on 01 June 2010

C28: the smallest stable fullerene?

Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

scientific article published on 01 January 2010

Can SiO bonds be stabilized by Rh/Ir complexes?

article published in 1998

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

scientific article published on 17 November 2020

Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system.

scientific article

Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches

article published in 2005

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

scientific article published on 22 February 2017

Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N···I Halogen Bonds

article published in 2007

Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].

scientific article published in May 2012

Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]

scientific article published on 01 November 2015

Computational study of a new heck reaction mechanism catalyzed by palladium(II/IV) species.

scientific article

Concerning the heats of formation of the [C, H3, N]+ radical cations

Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.

scientific article published on 20 December 2013

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

scientific article

Cycloaddition reactions of metalloaromatic complexes of iridium and rhodium: a mechanistic DFT investigation.

scientific article published in September 2003

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

scientific article

Designing low-ionization potential analogs of tetrakis-dimethylamino-ethylene using density functional calculations

Development of density functionals for thermochemical kinetics

scientific article

Directing Aryl−I versus Aryl−Br Bond Activation by Nickel via a Ring Walking Process

scientific article published on 17 May 2008

Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark

scientific article published in 2022

Double-Hybrid Functionals for Thermochemical Kinetics

scientific article published on 15 December 2007

Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers.

scientific article

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

article published in 2012

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

scientific article

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

article

Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods

article

Gd3+Complexes as Potential Spin Labels for High Field Pulsed EPR Distance Measurements

scientific article published on 27 October 2007

Halogen Bonds: Benchmarks and Theoretical Analysis.

scientific article published on 25 March 2013

Heat of atomization of sulfur trioxide, SO3: a benchmark for computational thermochemistry

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory

scientific article published on 14 June 2007

Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory

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

scientific article

Is there a satisfactory description of the molecular structure of Roesky’s ketone?

article

Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation.

scientific article

Metallabenzene versus Cp complex formation: a DFT investigation.

scientific article published in October 2003

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

scientific article published on 12 June 2019

Modeling stabilization of SiO bonds by Pd/Pt complexes using density functional theory

Molecular dynamics simulations of the interaction of Mouse and Torpedo acetylcholinesterase with covalent inhibitors explain their differential reactivity: Implications for drug design

scientific article published on 19 June 2019

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study

scientific article published on 01 June 2005

New Ruthenium Nitrosyl Pincer Complexes Bearing an O2 Ligand. Mono-Oxygen Transfer

scientific article published on 19 February 2015

Novel Azine Reactivity: Facile NN Bond Cleavage, CH Activation, and NN Coupling Mediated by RhI ⬇️

scientific article published on April 29, 2003

On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules

On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets

On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities

article by Frank De Proft et al published March 1996 in Chemical Physics Letters

On the relative stabilities of the linear and triangular forms of B3N

article published in 1993

On the structure and vibrational frequencies of C20

article

On the structure and vibrational frequencies of C24

article

On the vibrational spectrum of C9, C11 and C13

article

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

scientific article published on 13 March 2020

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

scientific article

Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).

scientific article published in October 2009

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

scientific article published on 01 January 2010

Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation.

scientific article published in July 2005

Polarizability of Small Carbon Cluster Anions from First Principles

scientific article published on 22 February 2007

Polyoxometalate-catalyzed insertion of oxygen from O(2) into tin-alkyl bonds.

scientific article published on 13 December 2013

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.

scientific article

Rozen's epoxidation reagent, CH3CN.HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism.

scientific article published in July 2006

Selective sp3C−H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect

scientific article published on 01 September 2006

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

scientific article published on 31 July 2014

Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study

article by Jan M.L. Martin published August 1998 in Chemical Physics Letters

Structure and relative energetics of C2n+1 (n = 2−7) carbon clusters using coupled cluster and hybrid density functional methods

Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

article

Structure and vibrations of BnNn (n = 3–10)

article

Structures and Thermochemistry of Calcium-Containing Molecules

scientific article published on 01 October 2005

Structures and thermochemistry of B 3 N 3 and B 4 N 4

The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees

scientific article published on 13 February 2020

The Impact of Weak CH⋅⋅⋅Rh Interactions on the Structure and Reactivity oftrans-[Rh(CO)2(phosphine)2]+: An Experimental and Theoretical Examination

scientific article published on 01 January 2008

The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes

scientific article published on 20 January 2022

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

scientific article published on 7 March 2016

The Unexpected Role of CO in CH Oxidative Addition by a Cationic Rhodium(I) Complex

article

The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.

scientific article published in February 2018

The atomization energy and proton affinity of NH3. An ab initio calibration study

article published in 1996

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

scientific article

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations

The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study

article

The ground-state spectroscopic constants of Be2 revisited

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

article

The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert.

scientific article published in March 2018

The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective

scientific article published on 01 October 2006

The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols.

scientific article published in November 2004

The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.

scientific article published in March 2013

The structure and energetics of B3N2, B2N3, and BN4

The structure, energetics and harmonic vibrations of B3N

article

The structure, energetics, and harmonic vibrations of B3N and BN3

article

The total atomization energy and heat of formation of HCN(g)

The vibrational spectra of corannulene and coronene. A density functional study

article

Time-dependent mass spectra and breakdown graphs. 20. Bromoanthracene. Heat of formation of the anthracenyl ion

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

scientific article

TpPtMe(H)2: Why Is There H/D Scrambling of the Methyl Group but Not Methane Loss?

scientific article published on 01 June 2002

Tribute to Leo Radom

scientific article published on 01 December 2019

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

article

Very accurate ab initio binding energies — a comparison between empirical corrections and extrapolation methods

article published in 1997

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

scientific article (publication date: July 2011)

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

scientific article

What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach.

scientific article published on 24 December 2015

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

scientific article published on 28 March 2013

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

scientific article published on 24 February 2021

What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki–Miyaura reaction

scientific article published on 25 March 2011

sp3 C–H and sp2 C–H agostic ruthenium complexes: a combined experimental and theoretical study

article published in 2004

List of works by Jan M.L. Martin

A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum

A fully ab initio potential curve of near-spectroscopic quality for OH− ion: importance of connected quadruple excitations and scalar relativistic effects

Ab InitioStudy of the Electronic Spectrum of the SiN Radical

Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules

Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule

Ab initio total atomization energies of small molecules — towards the basis set limit

Accurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated forms

Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads

Active site electronic structure and dynamics during metalloenzyme catalysis.

An accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material TdN4

Anharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarization

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

Automatic generation of complementary auxiliary basis sets for explicitly correlated methods

Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods

Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

Basis set convergence for geometry and harmonic frequencies. Are h functions enough?

Basis set convergence in second-row compounds. The importance of core polarization functions

Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

Basis set convergence of post-CCSD contributions to molecular atomization energies

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = LiF)

Benchmark ab initio potential curves for the light diatomic hydrides. Unusually large nonadiabatic effects in BeH and BH

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria.

Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors

C28: the smallest stable fullerene?

Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

Can SiO bonds be stabilized by Rh/Ir complexes?

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

Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system.

Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N···I Halogen Bonds

Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].

Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]

Computational study of a new heck reaction mechanism catalyzed by palladium(II/IV) species.

Concerning the heats of formation of the [C, H3, N]+ radical cations

Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

Cycloaddition reactions of metalloaromatic complexes of iridium and rhodium: a mechanistic DFT investigation.

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

Designing low-ionization potential analogs of tetrakis-dimethylamino-ethylene using density functional calculations

Development of density functionals for thermochemical kinetics

Directing Aryl−I versus Aryl−Br Bond Activation by Nickel via a Ring Walking Process

Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark

Double-Hybrid Functionals for Thermochemical Kinetics

Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers.

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

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

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

Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods

Gd3+Complexes as Potential Spin Labels for High Field Pulsed EPR Distance Measurements

Halogen Bonds: Benchmarks and Theoretical Analysis.

Heat of atomization of sulfur trioxide, SO3: a benchmark for computational thermochemistry

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory

Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory

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

Is there a satisfactory description of the molecular structure of Roesky’s ketone?

Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation.

Metallabenzene versus Cp complex formation: a DFT investigation.

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

Modeling stabilization of SiO bonds by Pd/Pt complexes using density functional theory

Molecular dynamics simulations of the interaction of Mouse and Torpedo acetylcholinesterase with covalent inhibitors explain their differential reactivity: Implications for drug design

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study

New Ruthenium Nitrosyl Pincer Complexes Bearing an O2 Ligand. Mono-Oxygen Transfer

Novel Azine Reactivity: Facile NN Bond Cleavage, CH Activation, and NN Coupling Mediated by RhI ⬇️

On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules

On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets

On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities

On the relative stabilities of the linear and triangular forms of B3N

On the structure and vibrational frequencies of C20

On the structure and vibrational frequencies of C24

On the vibrational spectrum of C9, C11 and C13

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).

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