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Localized-orbital locator (LOL) profiles of chemical bonding

Canadian journal of chemistry, 2008-07, Vol.86 (7), p.695-702

Jacobsen, Heiko

2008

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Its Environment Engraves the Geometry of a Molecular Entity: Allyl Coordination within a Dicationic Ruthenium(IV) Complex

Organometallics, 2017-05, Vol.36 (9), p.1770-1775

Jacobsen, Heiko

2017

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Chemical bonding in view of electron charge density and kinetic energy density descriptors

Journal of computational chemistry, 2009-05, Vol.30 (7), p.1093-1102

Jacobsen, Heiko

2009

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Understanding the M (NHC) (NHC = N-heterocyclic carbene) bond

Coordination chemistry reviews, 2009-03, Vol.253 (5), p.687-703

2009

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On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

Chemphyschem, 2012-02, Vol.13 (2), p.562-569

2012

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Steric and electronic effects in the bonding of N-heterocyclic ligands to transition metals

Journal of organometallic chemistry, 2005-12, Vol.690 (24), p.5407-5413

2005

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Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Organometallics, 2017-06, Vol.36 (11), p.2088-2095

2017

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Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes

Organometallics, 2007-11, Vol.26 (24), p.5880-5889

2007

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Reply to the Comment by Grimme on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions"

Chemphyschem, 2012-04, Vol.13 (6), p.1405-1406

2012

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Catalytic deuteration of silanes mediated by N-heterocyclic carbene-Ir(III) complexes

Chemical communications (Cambridge, England), 2011-01, Vol.47 (34), p.9723-9725

2011

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Bond descriptors based on kinetic energy densities reveal regions of slow electrons – Another look at aromaticity

Chemical physics letters, 2013-09, Vol.582, p.144-147

Jacobsen, Heiko

2013

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Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bonding

Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (14), p.5057-5066

JACOBSEN, Heiko

2013

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Lewis Acid Properties of Tris(pentafluorophenyl)borane. Structure and Bonding in L−B(C6F5)3 Complexes

Organometallics, 1999-04, Vol.18 (9), p.1724-1735

1999

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More on Diphosphadithiatetrazocines and the Importance of Being Bonded

Inorganic chemistry, 2013-10, Vol.52 (20), p.11843-11849

Jacobsen, Heiko

2013

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The Local Kinetic Energy Profile of an Inverted CarbonCarbon Bond Reveals and Refines its Charge-Shift Character

Chemphyschem, 2014-08, Vol.15 (12), p.2522-2529

Jacobsen, Heiko

2014

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Kinetic energy density and covalent bonding - a complementary analysis at the border of bond and no bond

Dalton transactions : an international journal of inorganic chemistry, 2010-06, Vol.39 (23), p.5426-5428

Jacobsen, Heiko

2010

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Manganese-Salen Complexes as Oxygen-Transfer Agents in Catalytic Epoxidations − A Density Functional Study of Mechanistic Aspects

European journal of inorganic chemistry, 2003-03, Vol.2003 (5), p.892-902

2003

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Coordination chemistry of oxygen difluoride — an ETS-NOCV analysis

Canadian journal of chemistry, 2016-02, Vol.94 (2), p.149-154

Jacobsen, Heiko

2016

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A Failure of DFT Is Not Necessarily a DFT Failure–Performance Dependencies on Model System Choices

Journal of chemical theory and computation, 2011-09, Vol.7 (9), p.3019-3025

Jacobsen, Heiko

2011

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The Local Kinetic Energy Profile of an Inverted CarbonCarbon Bond Reveals and Refines its Charge-Shift Character

Chemphyschem, 2014-08, Vol.15 (12), p.2522

Jacobsen, Heiko

2014

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Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bondingElectronic supplementary information (ESI) available: Optimized geometries, convergence criteria, frequencies, bond energies, complete sets of critical points, and details of kinetic core radii. See DOI: 10.1039/c3cp44162h

Jacobsen, Heiko

2013-03

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Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes

Canadian journal of chemistry, 2009-07, Vol.87 (7), p.965-973

Jacobsen, Heiko

2009

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Hypovalency--a kinetic-energy density description of a 4c-2e bond

Dalton transactions : an international journal of inorganic chemistry, 2009-01 (21), p.4252-4258

Jacobsen, Heiko

2009

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Shifting Paradigms: Electrostatic Interactions and Covalent Bonding

Chemistry : a European journal, 2010-01, Vol.16 (3), p.976-987

Jacobsen, Heiko

2010

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Surprises with coordination geometries of cationic copper(I) complexes

Polyhedron, 2021-01, Vol.194, p.114941, Article 114941

2021

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Localized-orbital locator (LOL) profiles of chemical bonding

Its Environment Engraves the Geometry of a Molecular Entity: Allyl Coordination within a Dicationic Ruthenium(IV) Complex

Chemical bonding in view of electron charge density and kinetic energy density descriptors

Understanding the M (NHC) (NHC = N-heterocyclic carbene) bond

On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

Steric and electronic effects in the bonding of N-heterocyclic ligands to transition metals

Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes

Reply to the Comment by Grimme on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions"

Catalytic deuteration of silanes mediated by N-heterocyclic carbene-Ir(III) complexes

Bond descriptors based on kinetic energy densities reveal regions of slow electrons – Another look at aromaticity

Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bonding

Lewis Acid Properties of Tris(pentafluorophenyl)borane. Structure and Bonding in L−B(C6F5)3 Complexes

More on Diphosphadithiatetrazocines and the Importance of Being Bonded

The Local Kinetic Energy Profile of an Inverted CarbonCarbon Bond Reveals and Refines its Charge-Shift Character

Kinetic energy density and covalent bonding - a complementary analysis at the border of bond and no bond

Manganese-Salen Complexes as Oxygen-Transfer Agents in Catalytic Epoxidations − A Density Functional Study of Mechanistic Aspects

Coordination chemistry of oxygen difluoride — an ETS-NOCV analysis

A Failure of DFT Is Not Necessarily a DFT Failure–Performance Dependencies on Model System Choices

The Local Kinetic Energy Profile of an Inverted CarbonCarbon Bond Reveals and Refines its Charge-Shift Character

Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes

Hypovalency--a kinetic-energy density description of a 4c-2e bond

Shifting Paradigms: Electrostatic Interactions and Covalent Bonding

Surprises with coordination geometries of cationic copper(I) complexes

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