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Surface Chemistry

566

566

The Anomalously High Boiling Point of Water Revisited

The Anomalously High Boiling Point of Water Revisited

L. de Azevedo Santos, S. Lekanne Deprez, F. Matthias Bickelhaupt, C. Fonseca Guerra

L. de Azevedo Santos, S. Lekanne Deprez, F. Matthias Bickelhaupt, C. Fonseca Guerra

ChemistryOpen

ChemistryOpen

2026

2026

,

,

15

15

,

,

e70316

e70316

565

565

Origin of Transition Metal Binding Preferences in Pyridinic and Pyrrolic Nitrogen-Doped Graphene Single-Atom Catalysts

Origin of Transition Metal Binding Preferences in Pyridinic and Pyrrolic Nitrogen-Doped Graphene Single-Atom Catalysts

A. N. van Dam, P. Vermeeren

A. N. van Dam, P. Vermeeren

Int. J. Quantum Chem.

Int. J. Quantum Chem.

2026

2026

,

,

126

126

,

,

e70301

e70301

Special Issue: Emerging Investigators in Quantum Chemistry

Special Issue: Emerging Investigators in Quantum Chemistry

564

564

The concept of aromaticity after 200 years of benzene

The concept of aromaticity after 200 years of benzene

F. M. Bickelhaupt, G. Merino, M.Solà

F. M. Bickelhaupt, G. Merino, M.Solà

Nat. Rev. Chem.

Nat. Rev. Chem.

2026

2026

,

,

online

online

563

563

PyOrbb—Automated Analyses of Orbital-Interaction Mechanisms

PyOrbb—Automated Analyses of Orbital-Interaction Mechanisms

Y. Hordijk, S. E. Beutick, X. Sun, L. Groot, T. Gijzen, J. Poater, T. A. Hamlin, F. M. Bickelhaupt, and C. Fonseca Guerra

Y. Hordijk, S. E. Beutick, X. Sun, L. Groot, T. Gijzen, J. Poater, T. A. Hamlin, F. M. Bickelhaupt, and C. Fonseca Guerra

J. Comput. Chem.

J. Comput. Chem.

2026

2026

,

,

47

47

,

,

e70512

e70512

562

562

Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

D. Rodrigues Silva, J. M. van der Schuur, F. M. Bickelhaupt

D. Rodrigues Silva, J. M. van der Schuur, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2026

2026

,

,

28

28

,

,

23383–23388

23383–23388

561

561

Intrinsic Charge Polarization Governs Hydrogen-bonding Strength in Amide vs. Imide Self-Association

Intrinsic Charge Polarization Governs Hydrogen-bonding Strength in Amide vs. Imide Self-Association

S. Lekanne Deprez, C. M. M. de Jager, E. H. Tiekink, S. C. C. van der Lubbe, and C. Fonseca Guerra

S. Lekanne Deprez, C. M. M. de Jager, E. H. Tiekink, S. C. C. van der Lubbe, and C. Fonseca Guerra

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2026

2026

,

,

28

28

,

,

22934-22942

22934-22942

560

560

Solution-Phase Energy Decomposition Analysis (SP-EDA): Theory and Applications

Solution-Phase Energy Decomposition Analysis (SP-EDA): Theory and Applications

G. Paragi, C. Fonseca Guerra, F. M. Bickelhaupt

G. Paragi, C. Fonseca Guerra, F. M. Bickelhaupt

J. Comput. Chem.

J. Comput. Chem.

2026

2026

,

,

47

47

,

,

e70451

e70451

559

559

Theoretical Framework for Predicting Dynamic Covalent Exchange Based on Proton Affinities and Proton-Transfer Assistance

Theoretical Framework for Predicting Dynamic Covalent Exchange Based on Proton Affinities and Proton-Transfer Assistance

S. Lekanne Deprez, S. J. D. Maessen, A. N. van Dam, C. Nieuwland, P. Vermeeren, A. R. A. Palmans, C. Fonseca Guerra

S. Lekanne Deprez, S. J. D. Maessen, A. N. van Dam, C. Nieuwland, P. Vermeeren, A. R. A. Palmans, C. Fonseca Guerra

Chem. Eur. J.

Chem. Eur. J.

2026

2026

,

,

e71403

e71403

558

558

Synthesis, structural analysis and reactivity of alkynyl sulfide anions

Synthesis, structural analysis and reactivity of alkynyl sulfide anions

S. Mondal, Q. Le Dé, D. A. Santos Oliveira, D. Rodrigues Silva, A. De Feudis, F. M. Bickelhaupt, V. H. Gessner

S. Mondal, Q. Le Dé, D. A. Santos Oliveira, D. Rodrigues Silva, A. De Feudis, F. M. Bickelhaupt, V. H. Gessner

Inorg. Chem. Front.

Inorg. Chem. Front.

2026

2026

,

,

13

13

,

,

6803-6815

6803-6815

557

557

Chalcogen substitution co-tunes photochromism and hydrogen bonding in semicarbazone photoswitches

Chalcogen substitution co-tunes photochromism and hydrogen bonding in semicarbazone photoswitches

B. Sentürk, S. Lekanne Deprez, W. Hennesen, C. Fonseca Guerra, F. Eisenreich

B. Sentürk, S. Lekanne Deprez, W. Hennesen, C. Fonseca Guerra, F. Eisenreich

Chem. Sci.

Chem. Sci.

2026

2026

,

,

17

17

,

,

14185-14193

14185-14193

556

556

Tuning the Metal–Support Interactions in Transition Metal-Anchored Heteroatom-Doped Graphene Single-Atom Catalysts

Tuning the Metal–Support Interactions in Transition Metal-Anchored Heteroatom-Doped Graphene Single-Atom Catalysts

A. N. van Dam, P. Vermeeren 

A. N. van Dam, P. Vermeeren 

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2026

2026

,

,

28

28

,

,

16366–16381

16366–16381

555

555

Neighbouring group participation hindered by force as a molecular design for covalent catch bonds

Neighbouring group participation hindered by force as a molecular design for covalent catch bonds

S. Majumdar, D. R. D. van Luijk, M. M. van Galen, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, J. H. B. Sprakel, R. A. T. M. van Benthem, J. P. A. Heus, R. P. Sijbesma

S. Majumdar, D. R. D. van Luijk, M. M. van Galen, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, J. H. B. Sprakel, R. A. T. M. van Benthem, J. P. A. Heus, R. P. Sijbesma

Nat. Commun.

Nat. Commun.

2026

2026

,

,

17

17

,

,

6751

6751

554

554

How Fluorine Substituents Strengthen Aryl C–H Bonds

How Fluorine Substituents Strengthen Aryl C–H Bonds

D. A. Santos Oliveira, D. Rodrigues Silva, A. A. C. Braga, C. Fonseca Guerra, R. N. Perutz, O. Eisenstein, F. M. Bickelhaupt

D. A. Santos Oliveira, D. Rodrigues Silva, A. A. C. Braga, C. Fonseca Guerra, R. N. Perutz, O. Eisenstein, F. M. Bickelhaupt

Chem. Sci.

Chem. Sci.

2026

2026

,

,

17

17

,

,

11390-11402

11390-11402

Themed collection: Celebrating Professor David O’Hagan’s Retirement, Organofluorine Chemistry

Themed collection: Celebrating Professor David O’Hagan’s Retirement, Organofluorine Chemistry

553

553

Beyond the two-conformer model: boat conformers provide stereoselectivity in SN1-type glycosylations of manno-type donors

Beyond the two-conformer model: boat conformers provide stereoselectivity in SN1-type glycosylations of manno-type donors

W. A. Remmerswaal, D. Hoogers, J. Schoenmakers, F. M. Bickelhaupt, T. Hansen, J. D. C. Codée

W. A. Remmerswaal, D. Hoogers, J. Schoenmakers, F. M. Bickelhaupt, T. Hansen, J. D. C. Codée

Chem. Sci.

Chem. Sci.

2026

2026

,

,

17

17

,

,

10708-10719

10708-10719

552

552

Surface curvature effects in neutral and protonated water clusters: insights from DFT and energy decomposition analysis

Surface curvature effects in neutral and protonated water clusters: insights from DFT and energy decomposition analysis

M. H. Queiroz, B. S. Sampaio, C. Nieuwland, C. Fonseca Guerra, T. V. Alves, R. Rivelino

M. H. Queiroz, B. S. Sampaio, C. Nieuwland, C. Fonseca Guerra, T. V. Alves, R. Rivelino

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2026

2026

,

,

28

28

,

,

12623-12631

12623-12631

551

551

Cooperative Reactivity of Halomethanes and -silanes at an A-Frame Complex: Transannular Addition versus Bridging Tetrylenes

Cooperative Reactivity of Halomethanes and -silanes at an A-Frame Complex: Transannular Addition versus Bridging Tetrylenes

M. Passargus, C. Nieuwland, M. Arrowsmith, F. M. Bickelhaupt, H. Braunschweig

M. Passargus, C. Nieuwland, M. Arrowsmith, F. M. Bickelhaupt, H. Braunschweig

Chem. Sci.

Chem. Sci.

2026

2026

,

,

17

17

,

,

10547-10558

10547-10558

550

550

Unlocking Hexahydrotriazine Chemistry for Multifold Thermoset Circularity

Unlocking Hexahydrotriazine Chemistry for Multifold Thermoset Circularity

Y.-R. Chen, C.-L. Wang, Ö. Dağlar, A. Ramakrishnan, B. Mezari, P. Vermeeren, C. Fonseca Guerra, F. Eisenreich, Z. Tomović

Y.-R. Chen, C.-L. Wang, Ö. Dağlar, A. Ramakrishnan, B. Mezari, P. Vermeeren, C. Fonseca Guerra, F. Eisenreich, Z. Tomović

J. Am. Chem. Soc.

J. Am. Chem. Soc.

2026

2026

,

,

148

148

,

,

17314-17323

17314-17323

549

549

Probing Attractive OH−π Interactions and Repulsive n−π Interactions in a Phenol Molecular Balance

Probing Attractive OH−π Interactions and Repulsive n−π Interactions in a Phenol Molecular Balance

J. Jian, P. B. White, P. Tinnemans, F. M. Bickelhaupt, J. Poater, J. Mecinović

J. Jian, P. B. White, P. Tinnemans, F. M. Bickelhaupt, J. Poater, J. Mecinović

Chem. Asian J.

Chem. Asian J.

2026

2026

,

,

21

21

,

,

e70652

e70652

548

548

Lone-Pair Shielded Radicals: Beyond the Captodative Substitution Pattern

Lone-Pair Shielded Radicals: Beyond the Captodative Substitution Pattern

S. E. Beutick, M. J. H. van Dorp, T. A. Hamlin, J. M. van der Schuur, D. Rodrigues Silva, F. M. Bickelhaupt

S. E. Beutick, M. J. H. van Dorp, T. A. Hamlin, J. M. van der Schuur, D. Rodrigues Silva, F. M. Bickelhaupt

ChemistryEurope

ChemistryEurope

2026

2026

,

,

4

4

,

,

e202500489

e202500489

547

547

Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition

Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition

A. N. van Dam, P. Vermeeren

A. N. van Dam, P. Vermeeren

J. Phys. Chem. C

J. Phys. Chem. C

2026

2026

,

,

130

130

,

,

3316-3327

3316-3327

Highlighted on the SCM website

Highlighted on the SCM website

546

546

The Copper-Catalyzed Azide–Alkyne Cycloaddition Reaction: Why Two is Faster than One

The Copper-Catalyzed Azide–Alkyne Cycloaddition Reaction: Why Two is Faster than One

P. Vermeeren

P. Vermeeren

ChemPhysChem

ChemPhysChem

2026

2026

,

,

27

27

,

,

e202500771

e202500771

545

545

The Nature of Nonclassical Chalcogeno-carbonyl Ligands

The Nature of Nonclassical Chalcogeno-carbonyl Ligands

M. L. G. Sansores-Paredes, M. P. van Dongen, C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra

M. L. G. Sansores-Paredes, M. P. van Dongen, C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra

Inorg. Chem.

Inorg. Chem.

2026

2026

,

,

65

65

,

,

1551-1560

1551-1560

544

544

Radical Stability Paradox: Substituent Effects versus Heats of Formation

Radical Stability Paradox: Substituent Effects versus Heats of Formation

D. Rodrigues Silva, P. Vermeeren, J. M. van der Schuur, F. M. Bickelhaupt

D. Rodrigues Silva, P. Vermeeren, J. M. van der Schuur, F. M. Bickelhaupt

Chem. Eur. J.

Chem. Eur. J.

2026

2026

,

,

32

32

,

,

e03600

e03600

543

543

Methyl Radical Addition Reaction to Substituted C=C Double Bonds

Methyl Radical Addition Reaction to Substituted C=C Double Bonds

Y. Hordijk, T. M. M. Kaptein, E. Blokker, C. B. Kelly, T. A. Hamlin

Y. Hordijk, T. M. M. Kaptein, E. Blokker, C. B. Kelly, T. A. Hamlin

J. Org. Chem.

J. Org. Chem.

2025

2025

,

,

90

90

,

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17370-17379

17370-17379

542

542

From Amides to Thioamides: Understanding Enhanced Anion Binding in Acyclic Receptors

From Amides to Thioamides: Understanding Enhanced Anion Binding in Acyclic Receptors

N. Akhtar, S. Lekanne Deprez, S. G. Jayawardana, M. Davis, C. Fonseca Guerra, V. García-López

N. Akhtar, S. Lekanne Deprez, S. G. Jayawardana, M. Davis, C. Fonseca Guerra, V. García-López

RSC Adv.

RSC Adv.

2025

2025

,

,

15

15

,

,

46908-46913

46908-46913

541

541

Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals

Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals

E. C. Mitchell, L. de Azevedo Santos, P. Vermeeren, M. E. Lahm, C. Fonseca Guerra, H. F. Schaefer III, F. M. Bickelhaupt

E. C. Mitchell, L. de Azevedo Santos, P. Vermeeren, M. E. Lahm, C. Fonseca Guerra, H. F. Schaefer III, F. M. Bickelhaupt

J. Comput. Chem.

J. Comput. Chem.

2025

2025

,

,

46

46

,

,

e70265

e70265

540

540

Substituent Effects on Sulfur Phenolate Exchange Reactions: Reactivity and Bonding Analysis

Substituent Effects on Sulfur Phenolate Exchange Reactions: Reactivity and Bonding Analysis

A. Krishna, P. Besalú-Sala, F. M. Bickelhaupt, G. Li, H. Zuilhof

A. Krishna, P. Besalú-Sala, F. M. Bickelhaupt, G. Li, H. Zuilhof

Chem. Eur. J.

Chem. Eur. J.

2025

2025

,

,

31

31

,

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e02673

e02673

539

539

DNA base pairs: the effect of the aromatic ring on the strength of Watson–Crick hydrogen bonding

DNA base pairs: the effect of the aromatic ring on the strength of Watson–Crick hydrogen bonding

C. Nieuwland, M. J. van Well, L. Guillaumes, A. de Vey Mestdagh, L. Dekker, C. Nieuweboer, S. Simon, C. Fonseca Guerra

C. Nieuwland, M. J. van Well, L. Guillaumes, A. de Vey Mestdagh, L. Dekker, C. Nieuweboer, S. Simon, C. Fonseca Guerra

Org. Biomol. Chem.

Org. Biomol. Chem.

2025

2025

,

,

23

23

,

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9972-9979

9972-9979

538

538

Catalytic Enantioselective Synthesis of Alkylidenecyclopropanes

Catalytic Enantioselective Synthesis of Alkylidenecyclopropanes

J. C. Golec, D.-H. Tan, K. Yamazaki, E. H. Tiekink, K. E. Christensen, T. A. Hamlin, D. J. Dixon

J. C. Golec, D.-H. Tan, K. Yamazaki, E. H. Tiekink, K. E. Christensen, T. A. Hamlin, D. J. Dixon

Nature

Nature

2025

2025

,

,

645

645

,

,

932-938

932-938

Highlighted in VU News

Highlighted in C2W

Highlighted in Synfacts

Highlighted in VU News

Highlighted in C2W

Highlighted in Synfacts

537

537

Methyl Radical Addition Reactions to C=X Double Bonds

Methyl Radical Addition Reactions to C=X Double Bonds

Y. Hordijk, B. Waaijer, C. B. Kelly, T. A. Hamlin

Y. Hordijk, B. Waaijer, C. B. Kelly, T. A. Hamlin

J. Org. Chem.

J. Org. Chem.

2025

2025

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,

90

90

,

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10786-10796

10786-10796

Physical Organic Chemistry: Never Out of Style Special Issue

Physical Organic Chemistry: Never Out of Style Special Issue

536

536

The Nature and Stability of Transition Metal-Anchored Nitrogen-Doped Graphene Single-Atom Catalysts

The Nature and Stability of Transition Metal-Anchored Nitrogen-Doped Graphene Single-Atom Catalysts

A. N. van Dam, P. Vermeeren

A. N. van Dam, P. Vermeeren

Chem. Eur. J.

Chem. Eur. J.

2025

2025

,

,

31

31

,

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e202501654

e202501654

535

535

Understanding the SN2 versus E2 Competition

Understanding the SN2 versus E2 Competition

P. Vermeeren, T. Hansen, T. A. Hamlin, F. M. Bickelhaupt

P. Vermeeren, T. Hansen, T. A. Hamlin, F. M. Bickelhaupt

Chem. Eur. J.

Chem. Eur. J.

2025

2025

,

,

31

31

,

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e202501810

e202501810

534

534

Organodichalcogenide Structure and Stability: Hierarchical Ab initio Benchmark and DFT Performance Study

Organodichalcogenide Structure and Stability: Hierarchical Ab initio Benchmark and DFT Performance Study

S. E. Beutick, F. Lambertini, T. A. Hamlin, F. M. Bickelhaupt, L. Orian

S. E. Beutick, F. Lambertini, T. A. Hamlin, F. M. Bickelhaupt, L. Orian

J. Comput. Chem.

J. Comput. Chem.

2025

2025

,

,

46

46

,

,

e70142/1-13

e70142/1-13

533

533

The Amsterdam Modeling Suite

The Amsterdam Modeling Suite

E. J. Baerends, N. F. Aguirre, N. D. Austin, J. Autschbach, F. M. Bickelhaupt, R. Bulo, C. Cappelli, A. C. T. van Duin, F. Egidi, C. Fonseca Guerra, A. Förster, M. Franchini, F. T. P. M. Goumans, T. Heine, M. Hellström, C. R. Jacob, L. Jensen, M. Krykunov, E. van Lenthe, A. Michalak, M. M. Mitoraj, J. Neugebauer, V. P. Nicu, P. Philipsen, H. Ramanantoanina, R. Rüger, G. Schreckenbach, M. Stener, M. Swart, J. M. Thijssen, T. Trnka, L. Visscher, A. Yakovlev, S. J. A. van Gisbergen

E. J. Baerends, N. F. Aguirre, N. D. Austin, J. Autschbach, F. M. Bickelhaupt, R. Bulo, C. Cappelli, A. C. T. van Duin, F. Egidi, C. Fonseca Guerra, A. Förster, M. Franchini, F. T. P. M. Goumans, T. Heine, M. Hellström, C. R. Jacob, L. Jensen, M. Krykunov, E. van Lenthe, A. Michalak, M. M. Mitoraj, J. Neugebauer, V. P. Nicu, P. Philipsen, H. Ramanantoanina, R. Rüger, G. Schreckenbach, M. Stener, M. Swart, J. M. Thijssen, T. Trnka, L. Visscher, A. Yakovlev, S. J. A. van Gisbergen

J. Chem. Phys.

J. Chem. Phys.

2025

2025

,

,

162

162

,

,

162501/1-11

162501/1-11

532

532

Bismuth Meets Olefins: Ethylene Activation and Reversible Alkene Insertion into Bi–N Bonds

Bismuth Meets Olefins: Ethylene Activation and Reversible Alkene Insertion into Bi–N Bonds

S. Satheesh, K. Oberdorf, L. Roeck, A. Fetoh, F. M. Bickelhaupt, J. Poater, C. Lichtenberg

S. Satheesh, K. Oberdorf, L. Roeck, A. Fetoh, F. M. Bickelhaupt, J. Poater, C. Lichtenberg

Angew. Chem. Int. Ed.

Angew. Chem. Int. Ed.

2025

2025

,

,

64

64

,

,

e202505434

e202505434

Angew. Chem.

Angew. Chem.

2025

2025

,

,

137

137

,

,

e202505434

e202505434

531

531

Dynamic Combinatorial Chemistry of Ditellurides

Dynamic Combinatorial Chemistry of Ditellurides

C. D. Fisker, J. Poater, F. M. Bickelhaupt, J. Mecinovic

C. D. Fisker, J. Poater, F. M. Bickelhaupt, J. Mecinovic

Chem. Eur. J.

Chem. Eur. J.

2025

2025

,

,

31

31

,

,

e202501291

e202501291

530

530

Organocatalyzed Diels-Alder Reactions: Unexplored Hydrogen Bond Donor Catalysts

Organocatalyzed Diels-Alder Reactions: Unexplored Hydrogen Bond Donor Catalysts

E. H. Tiekink, R. Verdijk, T. A. Hamlin, F. Matthias Bickelhaupt

E. H. Tiekink, R. Verdijk, T. A. Hamlin, F. Matthias Bickelhaupt

ChemPlusChem

ChemPlusChem

2025

2025

,

,

90

90

,

,

e202500081

e202500081

529

529

The Spectrum from van der Waals to Donor–Acceptor Bonding

The Spectrum from van der Waals to Donor–Acceptor Bonding

D. Rodrigues Silva, L. de Azevedo Santos, M. A. J. G. Koning, C. Fonseca Guerra, T. A. Hamlin

D. Rodrigues Silva, L. de Azevedo Santos, M. A. J. G. Koning, C. Fonseca Guerra, T. A. Hamlin

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2025

2025

,

,

27

27

,

,

12569-12576

12569-12576

528

528

Small Molecule Activation by Metallylenes and Their Follow-up Reactions

Small Molecule Activation by Metallylenes and Their Follow-up Reactions

E. H. Tiekink, M. W. Kragtwijk, T. A. Hamlin

E. H. Tiekink, M. W. Kragtwijk, T. A. Hamlin

ChemistryEurope

ChemistryEurope

2025

2025

,

,

3

3

,

,

e202500119

e202500119

527

527

Nature and Stability of the Chemical Bond in H3C–XHn (XHn = CH3, NH2, OH, F, Cl, Br, I)

Nature and Stability of the Chemical Bond in H3C–XHn (XHn = CH3, NH2, OH, F, Cl, Br, I)

P. Vermeeren, F. M. Bickelhaupt

P. Vermeeren, F. M. Bickelhaupt

J. Phys. Chem.

J. Phys. Chem.

2025

2025

,

,

162

162

,

,

044305

044305

2024 JCP Emerging Investigators Special Collection

2024 JCP Emerging Investigators Special Collection

526

526

Structure-Property Relationships to Direct the Dynamic Properties of Acylsemicarbazide-Based Materials

Structure-Property Relationships to Direct the Dynamic Properties of Acylsemicarbazide-Based Materials

S. J. D. Maessen, S. Lekanne Deprez, P. Vermeeren, B. W. L. van den Bersselaar, M. Lutz, J. P. A. Heuts, C. Fonseca Guerra, A. R. A. Palmans

S. J. D. Maessen, S. Lekanne Deprez, P. Vermeeren, B. W. L. van den Bersselaar, M. Lutz, J. P. A. Heuts, C. Fonseca Guerra, A. R. A. Palmans

Polym. Chem.

Polym. Chem.

2025

2025

,

,

16

16

,

,

290-300

290-300

525

525

Urea Hydrogen-Bond Donor Strengths: Bigger is not Always Better

Urea Hydrogen-Bond Donor Strengths: Bigger is not Always Better

C. Nieuwland, A. N. van Dam, F. M. Bickelhaupt, C. Fonseca Guerra

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E. H. Tiekink, H. Poets, T. A. Hamlin, F. M. Bickelhaupt

E. H. Tiekink, H. Poets, T. A. Hamlin, F. M. Bickelhaupt

Organometallics

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Radical Addition Reactions: Hierarchical Ab initio Benchmark and DFT Performance Study

Radical Addition Reactions: Hierarchical Ab initio Benchmark and DFT Performance Study

Y. Hordijk, M. Dalla Tiezza, D. Rodrigues Silva, T. A. Hamlin

Y. Hordijk, M. Dalla Tiezza, D. Rodrigues Silva, T. A. Hamlin

ChemPhysChem

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Concise Synthesis of Cyctetryptomycin A and B Enabled by Zr-catalyzed Dimerization

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L. Yu, H. Ogawa, S. Li, T. L. Cheung, W. Liu, D. Yan, Y. Matsuda, Y. Kobayashi, Z. Guo, K. Ikeda, T. A. Hamlin, K. Yamazaki, P.-Y. Qian, H. Nakamura

L. Yu, H. Ogawa, S. Li, T. L. Cheung, W. Liu, D. Yan, Y. Matsuda, Y. Kobayashi, Z. Guo, K. Ikeda, T. A. Hamlin, K. Yamazaki, P.-Y. Qian, H. Nakamura

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C1-4 Alkylation of Aryl Bromides with Light Alkanes enabled by Metallaphotocatalysis in Flow

C1-4 Alkylation of Aryl Bromides with Light Alkanes enabled by Metallaphotocatalysis in Flow

A. Pulcinella, P. C. Tiwari, A. Luridiana, K. Yamazaki, D. Mazzarella, A. K. Sadhoe, A. I. Alfano, E. H. Tiekink, T. A. Hamlin, T. Noël

A. Pulcinella, P. C. Tiwari, A. Luridiana, K. Yamazaki, D. Mazzarella, A. K. Sadhoe, A. I. Alfano, E. H. Tiekink, T. A. Hamlin, T. Noël

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"Hydridic Hydrogen-Bond Donors” Are Not Hydrogen-Bond Donors

L. de Azevedo Santos, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra

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Retro-Cope Elimination of Cyclic Alkynes: Reactivity Trends and Rational Design of Next-Generation Bioorthogonal Reagents

Retro-Cope Elimination of Cyclic Alkynes: Reactivity Trends and Rational Design of Next-Generation Bioorthogonal Reagents

S. E. Beutick, S. Yu, L. Orian, F. M. Bickelhaupt, T. A. Hamlin

S. E. Beutick, S. Yu, L. Orian, F. M. Bickelhaupt, T. A. Hamlin

Chem. Sci.

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L. de Azevedo Santos, T. Wagner, K. Visscher, J. Nitsch, F. M. Bickelhaupt, C. Fonseca Guerra

L. de Azevedo Santos, T. Wagner, K. Visscher, J. Nitsch, F. M. Bickelhaupt, C. Fonseca Guerra

Phys. Chem. Chem. Phys.

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Origin of the Felkin-Anh(-Eisenstein) Model: a Quantitative Rationalization of a Seminal Concept

D. González-Pinardo, F. M. Bickelhaupt, I. Fernández

D. González-Pinardo, F. M. Bickelhaupt, I. Fernández

Chem. Sci.

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Synthesis, Reactivity, and Bonding Analysis of a Tetracoordinated Nickel Carbene

P. M. Pérez-Garcìa, M. L. G. Sansores-Paredes, C. Fonseca Guerra, P. Vermeeren, M.-E. Moret

P. M. Pérez-Garcìa, M. L. G. Sansores-Paredes, C. Fonseca Guerra, P. Vermeeren, M.-E. Moret

Chem. Eur. J.

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Solvent-Induced Dual Nucleophiles and the α-Effect in the SN2 versus E2 Competition

Solvent-Induced Dual Nucleophiles and the α-Effect in the SN2 versus E2 Competition

X. Wu, F. M. Bickelhaupt, J. Xie

X. Wu, F. M. Bickelhaupt, J. Xie

Phys. Chem. Chem. Phys.

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Rational Design of Metallylenes for Hydrogenation Reactions

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E. H. Tiekink, S. Lekanne Deprez, P. Vermeeren, T. A. Hamlin

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Special issue on Physical Organic Chemistry

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513

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What defines electrophilicity in carbonyl compounds

What defines electrophilicity in carbonyl compounds

F. Matthias Bickelhaupt, I. Fernández

F. Matthias Bickelhaupt, I. Fernández

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Chalcogen Atom Size: A Key Parameter in Modulating Carbonyl Compound Properties

Chalcogen Atom Size: A Key Parameter in Modulating Carbonyl Compound Properties

C. Nieuwland, C. Fonseca Guerra

C. Nieuwland, C. Fonseca Guerra

Chem. Eur. J.

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Azido-mediated intermolecular interactions of transition metal complexes

J. D. Velasquez, J. Echeverría, C. Fonseca Guerra, S. Alvarez

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Nature and Strength of Group-14 A–A' Bonds

D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Sci.

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More Electropositive is More Electronegative: Atom Size Determines C=X Group Electronegativity

More Electropositive is More Electronegative: Atom Size Determines C=X Group Electronegativity

C. Nieuwland, R. Verdijk, C. Fonseca Guerra, F. M. Bickelhaupt

C. Nieuwland, R. Verdijk, C. Fonseca Guerra, F. M. Bickelhaupt

Chem. Eur. J.

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Cobalt-Catalyzed Enantio- and Regioselective C(sp3)–H Alkenylation of Thioamides

Cobalt-Catalyzed Enantio- and Regioselective C(sp3)–H Alkenylation of Thioamides

L. Staronova, K. Yamazaki, X. Xu, H. Shia, F. M. Bickelhaupt, T. A. Hamlin, D. J. Dixon

L. Staronova, K. Yamazaki, X. Xu, H. Shia, F. M. Bickelhaupt, T. A. Hamlin, D. J. Dixon

Angew. Chem. Int. Ed.

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Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?

Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?

C. Nieuwland, D. Almacellas, M. M. Veldhuizen, L. de Azevedo Santos, J. Poater, C. Fonseca Guerra

C. Nieuwland, D. Almacellas, M. M. Veldhuizen, L. de Azevedo Santos, J. Poater, C. Fonseca Guerra

Phys. Chem. Chem. Phys.

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Role of Alkaline-Earth Metal in Catalysed Imine Hydrogenations

Role of Alkaline-Earth Metal in Catalysed Imine Hydrogenations

B. De Tobel, T. A. Hamlin, C. Fonseca Guerra, S. Harder, F. De Proft, M. Alonso

B. De Tobel, T. A. Hamlin, C. Fonseca Guerra, S. Harder, F. De Proft, M. Alonso

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Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion

L. de Azevedo Santos, S. van der Voort, S. R. Burema, C. Fonseca Guerra, F. M. Bickelhaupt

L. de Azevedo Santos, S. van der Voort, S. R. Burema, C. Fonseca Guerra, F. M. Bickelhaupt

ChemPhysChem

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Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases

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D. Almacellas, S. C. C. van der Lubbe, A. Grosch, I. Tsagri, P. Vermeeren, C. Fonseca Guerra, J. Poater

D. Almacellas, S. C. C. van der Lubbe, A. Grosch, I. Tsagri, P. Vermeeren, C. Fonseca Guerra, J. Poater

Eur. J. Org. Chem.

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Understanding the Retro-Cope Elimination Reaction of Linear Alkynes

Understanding the Retro-Cope Elimination Reaction of Linear Alkynes

S. E. Beutick, S. Yu, L. Orian, F. M. Bickelhaupt, T. A. Hamlin

S. E. Beutick, S. Yu, L. Orian, F. M. Bickelhaupt, T. A. Hamlin

ChemistryEurope

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Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases. Unraveling the Dichotomy

Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases. Unraveling the Dichotomy

L. de Azevedo Santos, D. E. Trujillo-González, J. O. C. Jiménez-Halla, F. M. Bickelhaupt, M. Solà

L. de Azevedo Santos, D. E. Trujillo-González, J. O. C. Jiménez-Halla, F. M. Bickelhaupt, M. Solà

Chem. Eur. J.

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Non-Innocent π Linkers Affect Cooperativity in Hydrogen-Bonded Macrocycles

Non-Innocent π Linkers Affect Cooperativity in Hydrogen-Bonded Macrocycles

D. Almacellas, S. C. C. van der Lubbe, A. A. Grosch, I. Tsagri, P. Vermeeren, J. Poater C. Fonseca Guerra

D. Almacellas, S. C. C. van der Lubbe, A. A. Grosch, I. Tsagri, P. Vermeeren, J. Poater C. Fonseca Guerra

ChemistryEurope

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Palladium-Catalyzed Activation of HnA–AHn bonds (AHn = CH3, NH2, OH, F)

Palladium-Catalyzed Activation of HnA–AHn bonds (AHn = CH3, NH2, OH, F)

B. P. Moloto, P. Vermeeren, M. Dalla Tiezza, T. Bouwens, C. Esterhuysen, T. A. Hamlin, F. M. Bickelhaupt

B. P. Moloto, P. Vermeeren, M. Dalla Tiezza, T. Bouwens, C. Esterhuysen, T. A. Hamlin, F. M. Bickelhaupt

Pure Appl. Chem.

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Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization

Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization

D. Almacellas, C. Fonseca Guerra, J. Poater

D. Almacellas, C. Fonseca Guerra, J. Poater

Org. Biomol. Chem.

Org. Biomol. Chem.

2023

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Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis

Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis

I. Fernández, F. M. Bickelhaupt, D. Svatunek

I. Fernández, F. M. Bickelhaupt, D. Svatunek

J. Chem. Theory Comput.

J. Chem. Theory Comput.

2023

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Solvent Effects on the Sodium Borohydride Reduction of 2-Halocyclohexanones

Solvent Effects on the Sodium Borohydride Reduction of 2-Halocyclohexanones

D. Rodrigues Silva, L. A. Zeoly, P. Vermeeren, R. A. Cormanich, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas

D. Rodrigues Silva, L. A. Zeoly, P. Vermeeren, R. A. Cormanich, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas

J. Phys. Org. Chem.

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SN2 versus E2 Competition of Cyclic Ethers

T. A. Hansen, P. Vermeeren, K. W. J. Zijderveld, F. M. Bickelhaupt, T. A. Hamlin

T. A. Hansen, P. Vermeeren, K. W. J. Zijderveld, F. M. Bickelhaupt, T. A. Hamlin

Chem. Eur. J.

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Origin of the Bürgi-Dunitz Angle

Origin of the Bürgi-Dunitz Angle

H. A. Rodríguez, F. M. Bickelhaupt, I. Fernández

H. A. Rodríguez, F. M. Bickelhaupt, I. Fernández

ChemPhysChem

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494

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Understanding Chemistry with the Symmetry-Decomposed Voronoi Deformation Density (VDD) Charge Analysis

Understanding Chemistry with the Symmetry-Decomposed Voronoi Deformation Density (VDD) Charge Analysis

C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra

C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra

J. Comput. Chem.

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Catalytic Enantioselective Intramolecular Oxa-Michael Reaction to α,β-Unsaturated Esters and Amides

Catalytic Enantioselective Intramolecular Oxa-Michael Reaction to α,β-Unsaturated Esters and Amides

G. Su, M. Formica, K. Yamazaki, T. A. Hamlin, D. J. Dixon

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Probing Polar−π Interactions Between Tetrazoles and Aromatic Rings

Probing Polar−π Interactions Between Tetrazoles and Aromatic Rings

J. Jian, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Poater, J. Mecinović

J. Jian, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Poater, J. Mecinović

Chem. Asian J.

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Chalcogen Atom Size Dictates Stability of Benzene-1,3,5-Triamide Polymers: Overlooked Role of Geometrical Fit for Enhanced Hydrogen Bonding

C. Nieuwland, S. Lekanne Deprez, C. de Vries, C. Fonseca Guerra

C. Nieuwland, S. Lekanne Deprez, C. de Vries, C. Fonseca Guerra

Chem. Eur. J.

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G-Quadruplex Nucleic Acids and the Role of Metal Ions: Insights from Quantum Chemical Bonding Analyses

G-Quadruplex Nucleic Acids and the Role of Metal Ions: Insights from Quantum Chemical Bonding Analyses

C. Nieuwland, C. Fonseca Guerra

C. Nieuwland, C. Fonseca Guerra

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Origin of the Captodative Effect: The Lone-Pair Shielded Radical

E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

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The Origin of Catalysis and Regioselectivity of Lewis Acid-Catalyzed Diels-Alder Reactions with Tropone

The Origin of Catalysis and Regioselectivity of Lewis Acid-Catalyzed Diels-Alder Reactions with Tropone

E. H. Tiekink, P. Vermeeren, T. A. Hamlin

E. H. Tiekink, P. Vermeeren, T. A. Hamlin

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Not Antiaromaticity Gain, but Increased Asynchronicity Enhances the Diels-Alder Reactivity of Tropone

Not Antiaromaticity Gain, but Increased Asynchronicity Enhances the Diels-Alder Reactivity of Tropone

E. H. Tiekink, P. Vermeeren, T. A. Hamlin

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Chem. Commun.

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R. Kučera, S. R. Ellis, K. Yamazaki, J. H. Cooke, N. Chekshin, K. E. Christensen, T. A. Hamlin, D. J. Dixon

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The 1,3-Dipolar Cycloaddition From Conception to Quantum Chemical Design

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443

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Origin of Asynchronicity in Diels-Alder Reactions

Origin of Asynchronicity in Diels-Alder Reactions

P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

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2021

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442

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Dipolar Repulsion in α-Halocarbonyl Compounds Revisited

Dipolar Repulsion in α-Halocarbonyl Compounds Revisited

D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, F. M. Bickelhaupt, M. P. Freitas, C. Fonseca Guerra

D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, F. M. Bickelhaupt, M. P. Freitas, C. Fonseca Guerra

Phys. Chem. Chem. Phys.

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Switchable, Reagent-Controlled Diastereodivergent Photocatalytic Carbocyclisation of Imine-Derived α-Amino Radicals

Switchable, Reagent-Controlled Diastereodivergent Photocatalytic Carbocyclisation of Imine-Derived α-Amino Radicals

J. A. P. Maitland, J. A. Leitch, K. Yamazaki, K. E. Christensen, D. J. Cassar, T. A. Hamlin, D. J. Dixon

J. A. P. Maitland, J. A. Leitch, K. Yamazaki, K. E. Christensen, D. J. Cassar, T. A. Hamlin, D. J. Dixon

Angew. Chem. Int. Ed.

Angew. Chem. Int. Ed.

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How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes

How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes

F. Zaccaria, S. C. C. van der Lubbe, C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra

F. Zaccaria, S. C. C. van der Lubbe, C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra

ChemPhysChem

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Quantum Bio-Inorganic Chemistry (QBIC) Special Collection

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SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations

SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations

E. Margiotta, C. Fonseca Guerra

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Comput. Theor. Chem.

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2021

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Boron Tunneling in the “Weak” Bond-Stretch Isomerization of N–B Lewis Adducts

Boron Tunneling in the “Weak” Bond-Stretch Isomerization of N–B Lewis Adducts

A. Nandi, N. Tarannam, D. Rodrigues Silva, C. Fonseca Guerra, T. A. Hamlin, S. Kozuch

A. Nandi, N. Tarannam, D. Rodrigues Silva, C. Fonseca Guerra, T. A. Hamlin, S. Kozuch

ChemPhysChem

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Origin of the a-Effect in SN2 Reactions

Origin of the a-Effect in SN2 Reactions

T. Hansen, P. Vermeeren, F. Matthias Bickelhaupt, T. A. Hamlin

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Angew. Chem. Int. Ed.

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The Pnictogen Bond: A Quantitative Molecular Orbital Picture

The Pnictogen Bond: A Quantitative Molecular Orbital Picture

L. de Azevedo Santos, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt

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Phys. Chem. Chem. Phys.

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Chemical Reactivity from an Activation Strain Perspective

Chemical Reactivity from an Activation Strain Perspective

P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

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Chem. Commun.

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A General Pyrrolidine Synthesis via Iridium-Catalyzed Reductive Azomethine Ylide Generation from Tertiary Amides & Lactams

K. Yamazaki, P. Gabriel, G. Di Carmine, J. Pedroni, M. Farizyan, T. A. Hamlin, D. J. Dixon

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M. Faltracco, K. N. A. van de Vrande, M. Dijkstra, J. M. Saya, T. A. Hamlin, E. Ruijter

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Angew. Chem. Int. Ed.

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Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds

Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds

P. Vermeeren, L. P. Wolters, G. Paragi, C. Fonseca Guerra

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ChemPlusChem

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Halogen Bonding ISXB4 special issue

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The Pauli-Repulsion Lowering Concept in Catalysis

The Pauli-Repulsion Lowering Concept in Catalysis

T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt

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A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Addition to α,β-Unsaturated Esters

A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Addition to α,β-Unsaturated Esters

G. Su, C. J. Thomson, K. Yamazaki, D. Rozsar, K. Christensen, T. A. Hamlin, D. J. Dixon

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Chem. Sci.

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Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends Across the Periodic Table

Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends Across the Periodic Table

P. Vermeeren, M. Dalla Tiezza, M. van Dongen, I. Fernandez, F. M. Bickelhaupt, T. A. Hamlin

P. Vermeeren, M. Dalla Tiezza, M. van Dongen, I. Fernandez, F. M. Bickelhaupt, T. A. Hamlin

Chem. Eur. J.

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The Gauche Effect in XCH2CH2X Revisited

The Gauche Effect in XCH2CH2X Revisited

D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas, F. M. Bickelhaupt

D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas, F. M. Bickelhaupt

ChemPhysChem

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How the Lewis Base F– Catalyzes the 1,3‐Dipolar Cycloaddition Between Carbon Dioxide and Nitrilimines

How the Lewis Base F– Catalyzes the 1,3‐Dipolar Cycloaddition Between Carbon Dioxide and Nitrilimines

D. Svatunek, T. Hansen, K. N. Houk, T. A. Hamlin

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J. Org. Chem.

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Not Carbon s–p Hybridization, but Coordination Number Determines C–H and C–C Bond Length

Not Carbon s–p Hybridization, but Coordination Number Determines C–H and C–C Bond Length

P. Vermeeren, W.-J. van Zeist, T. A. Hamlin, C. Fonseca Guerra, F. M. Bickelhaupt

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Chem. Eur. J.

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How Metallylenes Activate Small Molecules

How Metallylenes Activate Small Molecules

P. Vermeeren, M. T. Doppert, F. M. Bickelhaupt, T. A. Hamlin

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How Lewis Acids Catalyze Ring-Openings of Cyclohexene Oxide

How Lewis Acids Catalyze Ring-Openings of Cyclohexene Oxide

T. Hansen, P. Vermeeren, R. Yoshisada, D. V. Filippov, G. A. van der Marel, J. D. C. Codée, T. A. Hamlin

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Lack of Cooperativity in the Triangular X3 Halogen-Bonded Synthon?

Lack of Cooperativity in the Triangular X3 Halogen-Bonded Synthon?

J. Dominikowsky, A. Rybarczyk-Pirek, C. Fonseca Guerra

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Chalcogen Bonds: Hierarchical Ab Initio Benchmark and DFT Performance Study

Chalcogen Bonds: Hierarchical Ab Initio Benchmark and DFT Performance Study

L. de Azevedo Santos, T. C. Ramalho, T. A. Hamlin, F. M. Bickelhaupt

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1,1,4,4-Tetracyanobutadiene-Functionalized Anthracenes: Regioselectivity of Cycloadditions in the Synthesis of Small Near-IR Dyes

1,1,4,4-Tetracyanobutadiene-Functionalized Anthracenes: Regioselectivity of Cycloadditions in the Synthesis of Small Near-IR Dyes

C. Philippe, A. T. Bui, S. Batsongo-Boulingui, Z. Pokladek, K. Matczyszyn, O. Mongin, L. Lemiègre, F. Paul, T. A. Hamlin, Y. Trolez

C. Philippe, A. T. Bui, S. Batsongo-Boulingui, Z. Pokladek, K. Matczyszyn, O. Mongin, L. Lemiègre, F. Paul, T. A. Hamlin, Y. Trolez

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A Quantitative MO Perspective of the Chalcogen Bond

A Quantitative MO Perspective of the Chalcogen Bond

L. de Azevedo Santos, S. C. C. van der Lubbe, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt

L. de Azevedo Santos, S. C. C. van der Lubbe, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt

ChemistryOpen

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419

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Do Sulfonamides Interact with Aromatic Rings?

Do Sulfonamides Interact with Aromatic Rings?

J. Jian, R. Hammink, C. J. McKenzie, F. M. Bickelhaupt, J. Poater, J. Mecinovic

J. Jian, R. Hammink, C. J. McKenzie, F. M. Bickelhaupt, J. Poater, J. Mecinovic

Chem. Eur. J.

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Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bond

Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bond

A. Arrieta, C. Fonseca Guerra, F. M. Bickelhaupt, A. de Cozar

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Chem. Asian J.

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On the Origin of Regioselectivity in Palladium-Catalyzed Oxidation of Glucosides

On the Origin of Regioselectivity in Palladium-Catalyzed Oxidation of Glucosides

I. C. Wan, T. A. Hamlin, N. N. H. M. Eisink, N. Marinus, C. de Boer, C. A. Vis, J. D. C. Codée, M. D. Witte, A. J. Minnaard, F. M. Bickelhaupt

I. C. Wan, T. A. Hamlin, N. N. H. M. Eisink, N. Marinus, C. de Boer, C. A. Vis, J. D. C. Codée, M. D. Witte, A. J. Minnaard, F. M. Bickelhaupt

Eur. J. Org. Chem.

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Bismuth Amides (Re-)Investigated: Mediators of Facile and Highly Selective Pn–Pn Radical Coupling Reactions (Pn = N, P, As)

Bismuth Amides (Re-)Investigated: Mediators of Facile and Highly Selective Pn–Pn Radical Coupling Reactions (Pn = N, P, As)

K. Oberdorf, A. Hanft, J. Ramler, I. Krummenacher, F. M. Bickelhaupt, J. Poater, C. Lichtenberg

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Angew. Chem. Int. Ed.

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How Oriented External Electric Fields Modulate Reactivity

How Oriented External Electric Fields Modulate Reactivity

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Chem. Eur. J.

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Energy Decomposition Analysis in the Context of Quantitative Molecular Orbital Theory

Energy Decomposition Analysis in the Context of Quantitative Molecular Orbital Theory

T. A. Hamlin, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt

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Proton transfer and SN2 are the steps of fast thiol oxidation in proteins. A model molecular study based on GPx4

Proton transfer and SN2 are the steps of fast thiol oxidation in proteins. A model molecular study based on GPx4

M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, L. Orian

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Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Selectivity and Rate Enhancement

Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Selectivity and Rate Enhancement

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Dual Catalytic Enantioselective Desymmetrization of Allene-Tethered Cyclohexanones

Dual Catalytic Enantioselective Desymmetrization of Allene-Tethered Cyclohexanones

L. Zhang, K. Yamazaki, J. A. Leitch, R. Manzano, V. A. M. Atkinson, T. A. Hamlin, D. J. Dixon

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Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents

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Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides

Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides

D. Rodrigues Silva, L. de Azevedo Santos, M. P. Freitas, C. Fonseca Guerra, T. A. Hamlin

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Understanding Alkali Metal Cation Affinities of Multi-Layer Guanine Quadruplex DNA

Understanding Alkali Metal Cation Affinities of Multi-Layer Guanine Quadruplex DNA

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ChemPhysChem

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A Push-Pull Mechanism Helps Design Highly Competent G-Quadruplex-DNA Catalysts

A Push-Pull Mechanism Helps Design Highly Competent G-Quadruplex-DNA Catalysts

J. Chen, J. Wang, S. C. C. van der Lubbe, M. Cheng, D. Qiu, D. Monchaud, J.-L. Mergny, C.Fonseca Guerra, H. Ju, J. Zhou

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D. Rodrigues Silva, L. A. Zeoly, R. A. Cormanich, C. Fonseca Guerra, M. P. Freitas

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Understanding the 1,3-Dipolar Cycloadditions of Allenes

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Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design

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How Lewis Acids Catalyze Diels-Alder Reactions

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Ligand-Mediated Regioselective Rhodium Catalyzed Benzotriazole-Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis

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Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of NH2− and CH3Cl

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Understanding Chemical Reactivity Using the Activation Strain Model

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Lewis Acid Catalyzed Annulation of Spirocyclic Donor-Acceptor Cyclopropanes with exo-Heterocyclic Olefins: Access to Highly Functionalized bis-Spirocyclopentane Oxindole Frameworks

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Rapid Assembly of Functionalized Morpholinones and 1,4-Oxazepane-3-ones via [3+3]- and [3+4]-Annulation of Aza-oxyallyl Cation and Amphoteric Compounds

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