OTHER PUBLICATIONS

Beyond Research Papers

Showcasing cover profiles, previews, news features, special collections, software, and other publications connected to TheoCheM research.

COVER PROFILES

505

505

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

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

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

ChemPhysChem

2024

2024

,

,

25

25

,

,

e202300918

e202300918

460

460

How Ionization Catalyzes Diels–Alder Reactions

How Ionization Catalyzes Diels–Alder Reactions

How Ionization Catalyzes Diels–Alder Reactions

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

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

Chem. Eur. J.

Chem. Eur. J.

2022

2022

,

,

28

28

,

,

e202201620

e202201620

458

458

How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides

How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides

How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides

C. Nieuwland, C. Fonseca Guerra

C. Nieuwland, C. Fonseca Guerra

Chem. Eur. J.

Chem. Eur. J.

2022

2022

,

,

28

28

,

,

e202201309

e202201309

455

455

B-DNA Structure and Stability: The Role of Nucleotide Composition and Order

B-DNA Structure and Stability: The Role of Nucleotide Composition and Order

B-DNA Structure and Stability: The Role of Nucleotide Composition and Order

C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra, G. Barone, F. M. Bickelhaupt

C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra, G. Barone, F. M. Bickelhaupt

ChemistryOpen

ChemistryOpen

2022

2022

,

,

11

11

,

,

e202200013

e202200013

448

448

σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers

σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers

σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers

L. de Azevedo Santos, D. Cesario, P. Vermeeren, S. C. C. van der Lubbe, F. Nunzi, C. Fonseca Guerra

L. de Azevedo Santos, D. Cesario, P. Vermeeren, S. C. C. van der Lubbe, F. Nunzi, C. Fonseca Guerra

ChemPlusChem

ChemPlusChem

2022

2022

,

,

87

87

,

,

e202100541

e202100541

440

440

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

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

ChemPhysChem

2021

2021

,

,

22

22

,

,

2265

2265

420

420

A Quantitative MO Perspective of the Chalcogen Bond

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

ChemistryOpen

2021

2021

,

,

10

10

,

,

390

390

413

413

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

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

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

ChemPlusChem

ChemPlusChem

2021

2021

,

,

86

86

,

,

524

524

388

388

Through-Space Polar–π Interactions in 2,6-Diarylthiophenols

Through-Space Polar–π Interactions in 2,6-Diarylthiophenols

Through-Space Polar–π Interactions in 2,6-Diarylthiophenols

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

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

ChemPhysChem

ChemPhysChem

2020

2020

,

,

21

21

,

,

1080

1080

372

372

Designing self-assembling rosettes: Why ammeline is a superior building block than melamine

Designing self-assembling rosettes: Why ammeline is a superior building block than melamine

Designing self-assembling rosettes: Why ammeline is a superior building block than melamine

A. N. Petelski, C. Fonseca Guerra

A. N. Petelski, C. Fonseca Guerra

ChemistryOpen

ChemistryOpen

2019

2019

,

,

8

8

,

,

134

134

326

326

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

T. A. Hamlin, M. Swart, F. M. Bickelhaupt

T. A. Hamlin, M. Swart, F. M. Bickelhaupt

ChemPhysChem

ChemPhysChem

2018

2018

,

,

19

19

,

,

1248

1248

314

314

Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled

Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled

Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled

S. C. C. van der Lubbe, C. Fonseca Guerra

S. C. C. van der Lubbe, C. Fonseca Guerra

Chem. Eur. J.

Chem. Eur. J.

2017

2017

,

,

23

23

,

,

10234

10234

310

310

Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Sit

Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Sit

Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Sit

M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian

M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian

ChemPhysChem

ChemPhysChem

2017

2017

,

,

18

18

,

,

2950

2950

263

263

The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair and Mimics

The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair and Mimics

The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair and Mimics

L. Guillaumes, S. Simon, C. Fonseca Guerra

L. Guillaumes, S. Simon, C. Fonseca Guerra

ChemistryOpen

ChemistryOpen

2015

2015

,

,

4

4

,

,

198

198

253

253

Factors Controlling b-Elimination Reactions in Group-10 Complexes

Factors Controlling b-Elimination Reactions in Group-10 Complexes

Factors Controlling b-Elimination Reactions in Group-10 Complexes

E. D. Sosa Carrizo, F. M. Bickelhaupt, I. Fernandez

E. D. Sosa Carrizo, F. M. Bickelhaupt, I. Fernandez

Chem. Eur. J.

Chem. Eur. J.

2015

2015

,

,

21

21

,

,

14237

14237

201

201

Nonlinear d10-ML2 Transition Metal Complexes

Nonlinear d10-ML2 Transition Metal Complexes

Nonlinear d10-ML2 Transition Metal Complexes

L. P. Wolters, F. M. Bickelhaupt

L. P. Wolters, F. M. Bickelhaupt

ChemistryOpen

ChemistryOpen

2013

2013

,

,

2

2

,

,

78

78

SOFTWARE

1

1

QUILD 2006-2017

QUILD 2006-2017

QUILD 2006-2017

M. Swart, F. M. Bickelhaupt

M. Swart, F. M. Bickelhaupt

Universitat de Girona, Catalonia, Spain, and Vrije Universiteit Amsterdam, The Netherlands

Universitat de Girona, Catalonia, Spain, and Vrije Universiteit Amsterdam, The Netherlands

2

2

PyFrag 2007-2020

PyFrag 2007-2020

PyFrag 2007-2020

X. Sun, T. Soini, L. P. Wolters, W.-J. van Zeist, C. Fonseca Guerra, T. A. Hamlin, F. M. Bickelhaupt

X. Sun, T. Soini, L. P. Wolters, W.-J. van Zeist, C. Fonseca Guerra, T. A. Hamlin, F. M. Bickelhaupt

Vrije Universiteit Amsterdam, The Netherlands

Vrije Universiteit Amsterdam, The Netherlands

3

3

ADF 2006-2026

ADF 2006-2026

ADF 2006-2026

E.J. Baerends, T. Ziegler, A.J. Atkins, J. Autschbach, O. Baseggio, D. Bashford, A. Bérces, F.M. Bickelhaupt, C. Bo, P.M. Boerrigter, C. Cappelli, L. Cavallo, C. Daul, D.P. Chong, D.V. Chulhai, L. Deng, R.M. Dickson, J.M. Dieterich, F. Egidi, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, A. Förster, C. Fonseca Guerra, M. Franchini, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A. Goez, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, Z. Hu, C.R. Jacob, H. Jacobsen, L. Jensen, L. Joubert, J.W. Kaminski, G. van Kessel, C. König, F. Kootstra, A. Kovalenko, M.V. Krykunov, P. Lafiosca, E. van Lenthe, D.A. McCormack, M. Medves, A. Michalak, M. Mitoraj, S.M. Morton, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, M. Pavanello, C.A. Peeples, P.H.T. Philipsen, D. Post, C.C. Pye, H. Ramanantoanina, P. Ramos, W. Ravenek, M. Reimann, J.I. Rodríguez, P. Ros, R. Rüger, P.R.T. Schipper, D. Schlüns, H. van Schoot, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Stener, M. Swart, D. Swerhone, V. Tognetti, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E.M. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev

E.J. Baerends, T. Ziegler, A.J. Atkins, J. Autschbach, O. Baseggio, D. Bashford, A. Bérces, F.M. Bickelhaupt, C. Bo, P.M. Boerrigter, C. Cappelli, L. Cavallo, C. Daul, D.P. Chong, D.V. Chulhai, L. Deng, R.M. Dickson, J.M. Dieterich, F. Egidi, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, A. Förster, C. Fonseca Guerra, M. Franchini, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A. Goez, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, Z. Hu, C.R. Jacob, H. Jacobsen, L. Jensen, L. Joubert, J.W. Kaminski, G. van Kessel, C. König, F. Kootstra, A. Kovalenko, M.V. Krykunov, P. Lafiosca, E. van Lenthe, D.A. McCormack, M. Medves, A. Michalak, M. Mitoraj, S.M. Morton, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, M. Pavanello, C.A. Peeples, P.H.T. Philipsen, D. Post, C.C. Pye, H. Ramanantoanina, P. Ramos, W. Ravenek, M. Reimann, J.I. Rodríguez, P. Ros, R. Rüger, P.R.T. Schipper, D. Schlüns, H. van Schoot, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Stener, M. Swart, D. Swerhone, V. Tognetti, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E.M. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev

SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, https://www.scm.com

SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, https://www.scm.com

5

5

PyOrbb 2026

PyOrbb 2026

PyOrbb 2026

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

Vrije Universiteit Amsterdam, The Netherlands

Vrije Universiteit Amsterdam, The Netherlands

OTHER ITEMS

1

1

Base-Induced Elimination Reactions (abstract of thesis)

Base-Induced Elimination Reactions (abstract of thesis)

Base-Induced Elimination Reactions (abstract of thesis)

F. M. Bickelhaupt

F. M. Bickelhaupt

Rec. Trav. Chim. Pays-Bas

Rec. Trav. Chim. Pays-Bas

1993

1993

,

,

112

112

,

,

469

469

2

2

Book review of "Chemical Bonds: A Dialog" by Jeremy K. Burdett"

Book review of "Chemical Bonds: A Dialog" by Jeremy K. Burdett"

Book review of "Chemical Bonds: A Dialog" by Jeremy K. Burdett"

F. M. Bickelhaupt

F. M. Bickelhaupt

Angew. Chem. Int. Ed.

Angew. Chem. Int. Ed.

1998

1998

,

,

37

37

,

,

671-672

671-672

3

3

Book review of "A Chemist's Guide to Density Functional Theory" by Wolfram Koch and Max C. Holthausen

Book review of "A Chemist's Guide to Density Functional Theory" by Wolfram Koch and Max C. Holthausen

Book review of "A Chemist's Guide to Density Functional Theory" by Wolfram Koch and Max C. Holthausen

F. M. Bickelhaupt

F. M. Bickelhaupt

ChemPhysChem

ChemPhysChem

2001

2001

,

,

2

2

,

,

257-258

257-258

4

4

Book review of “Computational Chemistry - A Practical Guide for Applying Techniques to Real World Problems by David Young

Book review of “Computational Chemistry - A Practical Guide for Applying Techniques to Real World Problems by David Young

Book review of “Computational Chemistry - A Practical Guide for Applying Techniques to Real World Problems by David Young

F. M. Bickelhaupt

F. M. Bickelhaupt

Angew. Chem. Int. Ed.

Angew. Chem. Int. Ed.

2002

2002

,

,

41

41

,

,

365

365

5

5

Book review of “Essentials of Computational Chemistry - Theories and Models” by Christopher J. Cramer

Book review of “Essentials of Computational Chemistry - Theories and Models” by Christopher J. Cramer

Book review of “Essentials of Computational Chemistry - Theories and Models” by Christopher J. Cramer

F. M. Bickelhaupt

F. M. Bickelhaupt

Angew. Chem. Int. Ed.

Angew. Chem. Int. Ed.

2003

2003

,

,

42

42

,

,

381

381

Angew. Chem.

Angew. Chem.

2003

2003

,

,

115

115

,

,

395-396

395-396

6

6

Book review of “Valence Bond Methods – Theory and applications by Gordon A. Gallup

Book review of “Valence Bond Methods – Theory and applications by Gordon A. Gallup

Book review of “Valence Bond Methods – Theory and applications by Gordon A. Gallup

F. M. Bickelhaupt

F. M. Bickelhaupt

ChemPhysChem

ChemPhysChem

2003

2003

,

,

4

4

,

,

1027

1027

7

7

The Rotation Barrier in Ethane

The Rotation Barrier in Ethane

The Rotation Barrier in Ethane

E. J. Baerends, F. M. Bickelhaupt

E. J. Baerends, F. M. Bickelhaupt

Nachr. Chem.

Nachr. Chem.

2004

2004

,

,

52

52

,

,

581

581

8

8

Verkennen van Onbekend Terrein

Verkennen van Onbekend Terrein

Verkennen van Onbekend Terrein

F. M. Bickelhaupt

F. M. Bickelhaupt

VNCI Onderwijsspecial Chemie

VNCI Onderwijsspecial Chemie

2004

2004

,

,

25

25

9

9

Computational Study on the Structure and Replication of DNA

Computational Study on the Structure and Replication of DNA

Computational Study on the Structure and Replication of DNA

M. Swart, F. M. Bickelhaupt

M. Swart, F. M. Bickelhaupt

In: Lecture Series on Computer and Computational Sciences

In: Lecture Series on Computer and Computational Sciences

;

2005

2005

,

,

Vol. 4

Vol. 4

,

,

pp. 980-982

pp. 980-982

10

10

Does H···H Bonding in Polycyclic Aromatic Hydrocarbons as Predicted by the AIM Theory Exist? The Case Of Biphenylene and Phenanthrene

Does H···H Bonding in Polycyclic Aromatic Hydrocarbons as Predicted by the AIM Theory Exist? The Case Of Biphenylene and Phenanthrene

Does H···H Bonding in Polycyclic Aromatic Hydrocarbons as Predicted by the AIM Theory Exist? The Case Of Biphenylene and Phenanthrene

M. Solà, J. Poater, F. M. Bickelhaupt

M. Solà, J. Poater, F. M. Bickelhaupt

J. Mex. Chem. Soc.

J. Mex. Chem. Soc.

2006

2006

,

,

50

50

,

,

55

55

11

11

Cuestionada la Interpretación de Bader sobre el Significado de los Puntos Críticos de Enlace

Cuestionada la Interpretación de Bader sobre el Significado de los Puntos Críticos de Enlace

Cuestionada la Interpretación de Bader sobre el Significado de los Puntos Críticos de Enlace

J. Poater, M. Solà, F. M. Bickelhaupt

J. Poater, M. Solà, F. M. Bickelhaupt

An. Quím.

An. Quím.

2006

2006

,

,

102

102

,

,

36

36

12

12

Metal-Stabilized Tautomers of 1-Methyluracil and 1-Methylthymine

Metal-Stabilized Tautomers of 1-Methyluracil and 1-Methylthymine

Metal-Stabilized Tautomers of 1-Methyluracil and 1-Methylthymine

T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert

T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert

J. Biol. Inorg. Chem.

J. Biol. Inorg. Chem.

2007

2007

,

,

12

12

,

,

S117

S117

13

13

Attractive and convincing

Attractive and convincing

Attractive and convincing

F. M. Bickelhaupt

F. M. Bickelhaupt

Angew. Chem. Int. Ed.

Angew. Chem. Int. Ed.

2008

2008

,

,

47

47

,

,

7172

7172

Angew. Chem.

Angew. Chem.

2008

2008

,

,

120

120

,

,

7284

7284

14

14

Book Review of 'A Chemist's Guide to Valence Bond Theory' by Sason S. Shaik and Philippe C. Hiberty

Book Review of 'A Chemist's Guide to Valence Bond Theory' by Sason S. Shaik and Philippe C. Hiberty

Book Review of 'A Chemist's Guide to Valence Bond Theory' by Sason S. Shaik and Philippe C. Hiberty

F. M. Bickelhaupt

F. M. Bickelhaupt

J. Comput. Chem.

J. Comput. Chem.

2009

2009

,

,

30

30

,

,

2784

2784

15

15

News Item: Popularity Poll Density Functionals 2010

News Item: Popularity Poll Density Functionals 2010

News Item: Popularity Poll Density Functionals 2010

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2011

2011

,

,

February

February

16

16

Multiscale Modeling

Multiscale Modeling

Multiscale Modeling

L. Visscher, P. Bolhuis, F. M. Bickelhaupt

L. Visscher, P. Bolhuis, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2011

2011

,

,

13

13

,

,

10399-10400

10399-10400

17

17

Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other

Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other

Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other

J. Poater, J. J. Dannenberg, M. Sola , F. M. Bickelhaupt

J. Poater, J. J. Dannenberg, M. Sola , F. M. Bickelhaupt

In: Advances in Chemical Modeling

In: Advances in Chemical Modeling

;

2011

2011

,

,

pp. 139-153

pp. 139-153

M. Putz, Ed.

M. Putz, Ed.

;

Nova Science: Hauppauge, NY

Nova Science: Hauppauge, NY

18

18

News Item: Popularity Poll Density Functionals 2011

News Item: Popularity Poll Density Functionals 2011

News Item: Popularity Poll Density Functionals 2011

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2012

2012

19

19

Purinszarmazekokbol Kepzodo Szupramolekularis Rendszerek

Purinszarmazekokbol Kepzodo Szupramolekularis Rendszerek

Purinszarmazekokbol Kepzodo Szupramolekularis Rendszerek

G. Paragi, J. Szolomajer, G. Batta, Z. Kele, Z. Kupihar, P. Padar, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs

G. Paragi, J. Szolomajer, G. Batta, Z. Kele, Z. Kupihar, P. Padar, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs

Magyar Kemikusok Lapja

Magyar Kemikusok Lapja

2012

2012

,

,

67

67

,

,

88-89

88-89

20

20

A New DFT Functional Based on Spin-states and SN2 Barriers

A New DFT Functional Based on Spin-states and SN2 Barriers

A New DFT Functional Based on Spin-states and SN2 Barriers

M. Swart, M. Sola , F. M. Bickelhaupt

M. Swart, M. Sola , F. M. Bickelhaupt

AIP Conf. Proc.

AIP Conf. Proc.

2012

2012

,

,

1504

1504

,

,

703-706

703-706

21

21

Stacked DNA-Base Quartets: Structure, Chemistry and Computational Intricacies

Stacked DNA-Base Quartets: Structure, Chemistry and Computational Intricacies

Stacked DNA-Base Quartets: Structure, Chemistry and Computational Intricacies

F. M. Bickelhaupt

F. M. Bickelhaupt

Procedia Comput. Sci.

Procedia Comput. Sci.

2012

2012

,

,

1

1

,

,

1147-1148

1147-1148

22

22

News Item: Popularity Poll Density Functionals 2012

News Item: Popularity Poll Density Functionals 2012

News Item: Popularity Poll Density Functionals 2012

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2013

2013

23

23

Hypervalent Carbon: Violation of the Octet Rule

Hypervalent Carbon: Violation of the Octet Rule

Hypervalent Carbon: Violation of the Octet Rule

F. M. Bickelhaupt

F. M. Bickelhaupt

Natuurkundige Voordrachten Nieuwe Reeks

Natuurkundige Voordrachten Nieuwe Reeks

2014

2014

,

,

92

92

,

,

63-68

63-68

24

24

Alkalimetal Controlled DNA Nanoswitch

Alkalimetal Controlled DNA Nanoswitch

Alkalimetal Controlled DNA Nanoswitch

C. Fonseca Guerra, J. Poater, M. Swart, F. M. Bickelhaupt

C. Fonseca Guerra, J. Poater, M. Swart, F. M. Bickelhaupt

J. Biol. Inorg. Chem.

J. Biol. Inorg. Chem.

2014

2014

,

,

19(S2)

19(S2)

,

,

S762

S762

25

25

On the Structural Variability of Exocyclic Amino Groups in Free and Metalated Cytosine Nucleobases

On the Structural Variability of Exocyclic Amino Groups in Free and Metalated Cytosine Nucleobases

On the Structural Variability of Exocyclic Amino Groups in Free and Metalated Cytosine Nucleobases

B. Lippert, C. Fonseca Guerra, P. J. Sanz Miguel, A. Cebollada, F. M. Bickelhaupt

B. Lippert, C. Fonseca Guerra, P. J. Sanz Miguel, A. Cebollada, F. M. Bickelhaupt

J. Biol. Inorg. Chem.

J. Biol. Inorg. Chem.

2014

2014

,

,

19(S2)

19(S2)

,

,

S710

S710

26

26

Thermodynamics of the Cu(II) μ-thiolate and Cu(I) Disulfide Redox Equilibrium: A Combined Experimental and Theoretical Study

Thermodynamics of the Cu(II) μ-thiolate and Cu(I) Disulfide Redox Equilibrium: A Combined Experimental and Theoretical Study

Thermodynamics of the Cu(II) μ-thiolate and Cu(I) Disulfide Redox Equilibrium: A Combined Experimental and Theoretical Study

E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, F. M. Bickelhaupt, C. Fonseca Guerra, E. Bouwman

E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, F. M. Bickelhaupt, C. Fonseca Guerra, E. Bouwman

J. Biol. Inorg. Chem.

J. Biol. Inorg. Chem.

2014

2014

,

,

19(S2)

19(S2)

,

,

S859

S859

27

27

Metal-Mediated Base Pairs with 6-Substituted Purines: A Combined Experimental and Computational Approach

Metal-Mediated Base Pairs with 6-Substituted Purines: A Combined Experimental and Computational Approach

Metal-Mediated Base Pairs with 6-Substituted Purines: A Combined Experimental and Computational Approach

I. Sinha, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller

I. Sinha, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller

J. Biol. Inorg. Chem.

J. Biol. Inorg. Chem.

2014

2014

,

,

19(S2)

19(S2)

,

,

S815

S815

28

28

Five Years of Polling the Computational Chemistry Community

Five Years of Polling the Computational Chemistry Community

Five Years of Polling the Computational Chemistry Community

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Nature Chemistry | The Sceptical Chymist

Nature Chemistry | The Sceptical Chymist

;

2014

2014

,

,

November 6

November 6

Senior Editor: G. Armstrong

Senior Editor: G. Armstrong

;

29

29

News Item: DFT2015 Poll

News Item: DFT2015 Poll

News Item: DFT2015 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2015

2015

30

30

Editorial for PCCP themed issue "Developments in Density Functional Theory

Editorial for PCCP themed issue "Developments in Density Functional Theory

Editorial for PCCP themed issue "Developments in Density Functional Theory

R. van Leeuwen, J. Neugebauer. Visscher, F. M. Bickelhaupt

R. van Leeuwen, J. Neugebauer. Visscher, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

Phys. Chem. Chem. Phys.

2016

2016

,

,

18

18

,

,

20864-20867

20864-20867

31

31

News Item: DFT2016 Poll

News Item: DFT2016 Poll

News Item: DFT2016 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2016

2016

32

32

News Item: DFT2017 Poll

News Item: DFT2017 Poll

News Item: DFT2017 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2017

2017

33

33

Publications scientifiques: les pièges du Plan S (Engl.: Scientific publications: the pitfalls of Plan S)

Publications scientifiques: les pièges du Plan S (Engl.: Scientific publications: the pitfalls of Plan S)

Publications scientifiques: les pièges du Plan S (Engl.: Scientific publications: the pitfalls of Plan S)

E. Derat, B. de Bruin, B. Rentier, L. Kamerlin, M. van der Kamp, M. Gruden, M. Robert, M. Linares, P. Wittung-Stafshede, S. Hay, S. Wells, U. Olsbye, F. M. Bickelhaupt

E. Derat, B. de Bruin, B. Rentier, L. Kamerlin, M. van der Kamp, M. Gruden, M. Robert, M. Linares, P. Wittung-Stafshede, S. Hay, S. Wells, U. Olsbye, F. M. Bickelhaupt

Le Monde

Le Monde

2018

2018

,

,

October 9

October 9

34

34

News Item: DFT2018 Poll

News Item: DFT2018 Poll

News Item: DFT2018 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2018

2018

35

35

In My Element: Carbon

In My Element: Carbon

In My Element: Carbon

F. M. Bickelhaupt

F. M. Bickelhaupt

Chem. Eur. J.

Chem. Eur. J.

2019

2019

,

,

25

25

,

,

19

19

36

36

Kamerleden, de toekomst van het Nederlands ligt in uw handen (Engl.: Members of the Parliament, the future of the Dutch language is in your hands)"

Kamerleden, de toekomst van het Nederlands ligt in uw handen (Engl.: Members of the Parliament, the future of the Dutch language is in your hands)"

Kamerleden, de toekomst van het Nederlands ligt in uw handen (Engl.: Members of the Parliament, the future of the Dutch language is in your hands)"

Paul Abels, Remieg Aerts, Wim van Anrooij, Arnoud Arntz, Amand Berteloot, Matthias Bickelhaupt, Hans Blom, Rens Bod, Jan Boersema, Anna Bosman, Koen De Bosschere, Hans Boutellier, Erica van Boven, Hugo Brems, Gabriël van den Brink, Luc Brunsveld, Adam Bžoch, Paul Cobben, Floris Cohen, Gert De Cooman, Norbert Corver, Piet Couttenier, Maghiel van Crevel, Trudy Dehue, Gita Deneckere, Yra van Dijk, Faustina Doufikar-Aerts, Douwe Draaisma, Pieter Duvenhage, Olga Fischer, Bas de Gaay Fortman, Hans Franken, Willem Frijhoff, Jaap Goedegebuure, Beatrice de Graaf, Gjalt de Graaf, Ralf Grüttemeier, Edward de Haan, Emily Hemelrijk, Philippe Hiligsmann, Rob van Houwelingen, Marli Huijer, Annelies Huygen, Carel Jansen, Lotte Jensen, Goffe Jensma, Peter de Jong, Barbara Kalla, Jacques Van Keymeulen, Robert Kirsner, Maarten Kleinhans, Trudie Knijn, Jerzy Koch, Hans van Koningsbrugge, Jan Konst, Kees van der Kooi, Ruud Koole, Folkert Kuiken, Lisa Kuitert, Victor Lamme, Klaas Landsman, Elisabeth Leijnse, Maria Leuker, Pim Levelt, Jan Lokin, Jom Luiten, Frans van Lunteren, Willy Martin, Marita Mathijsen, Lut Missinne, Pieter Muysken, Frits van Oostrom, John van Opstal, Willem Otterspeer, Sebastiaan Overeem, Herman Pleij, Christianne de Poot, Lukas Prakke, Jelle Reumer, Hans Roldanus, Johan Rooryck, Paul Scheffer, Paul van der Schoot, Rint Sijbesma, Nicoline van der Sijs, Rint Sybesma, Yves T’Sjoen, Henk Tijms, Pieter Tordoir, Rik Torfs, Margo Trappenburg, Henk Verkuyl, Philip Vermoortel, Sacco de Vries, Hein Aalders, Ruud Abma, Frits Abrahams, Gerrit Korthals Altes, René Appel, Erdal Balci, Frits Barend, Benno Barnard, Presley Bergen, Frits Bolkestein, René ten Bos, Elsie de Brauw, Walter van den Broeck, Caspar Broeksma, Jan Brokken, Paul Claes, Job Cohen, Thera Coppens, Niels Cornelissen, Hans Croiset, Luc Devoldere, Adriaan van Dis, Elma Drayer, Anna Enquist, Jan Fontijn, Geurt Gaarlandt, John Jansen van Galen, Piet Gerbrandy, Ger Groot, Wim Hazeu, Kristien Hemmerechts, Tilly Hermans, Joke Hermsen, Arnold Heumakers, Louis Hoeks, Bert Janssens, Stine Jensen, Atte Jongstra, Marc Josten, Jort Kelder, Tom Kellerhuis, Mensje van Keulen, Liesbeth Koenen, Jacob Kohnstamm, Guus Kuijer, Carel ter Linden, Bart Van Loo, Geert Mak, Jan Marijnissen, Nicolaas Matsier, Vonne van der Meer, Frits van der Meij, Dick Meijer, Aad Meinderts, Egbert Myjer, Erwin Mortier, Charlotte Mutsaers, Ramsey Nasr, Nelleke Noordervliet, Huub Oosterhuis, Henk van Os, Willem Jan Otten, Bram Peper, Tiziano Perez, Yves Petry, Ilja Pfeijffer, Annette Portegies, Jean Pierre Rawie, David Van Reybrouck, Beatrijs Ritsema, Daan Roovers, Felix Rottenberg, Hans Schnitzler, Johan Simons, René van Stipriaan, Naema Tahir, Peter Terrin, Ed van Thijn, Aleid Truijens, Manon Uphoff, Meral Uslu, Maarten van Veen, Thomas Verbogt, Maria Vlaar, Pietha de Voogd, Arend Jan Heerma van Voss, Ward Wijndelts, Mark Wildschut, Agaath Witteman

Paul Abels, Remieg Aerts, Wim van Anrooij, Arnoud Arntz, Amand Berteloot, Matthias Bickelhaupt, Hans Blom, Rens Bod, Jan Boersema, Anna Bosman, Koen De Bosschere, Hans Boutellier, Erica van Boven, Hugo Brems, Gabriël van den Brink, Luc Brunsveld, Adam Bžoch, Paul Cobben, Floris Cohen, Gert De Cooman, Norbert Corver, Piet Couttenier, Maghiel van Crevel, Trudy Dehue, Gita Deneckere, Yra van Dijk, Faustina Doufikar-Aerts, Douwe Draaisma, Pieter Duvenhage, Olga Fischer, Bas de Gaay Fortman, Hans Franken, Willem Frijhoff, Jaap Goedegebuure, Beatrice de Graaf, Gjalt de Graaf, Ralf Grüttemeier, Edward de Haan, Emily Hemelrijk, Philippe Hiligsmann, Rob van Houwelingen, Marli Huijer, Annelies Huygen, Carel Jansen, Lotte Jensen, Goffe Jensma, Peter de Jong, Barbara Kalla, Jacques Van Keymeulen, Robert Kirsner, Maarten Kleinhans, Trudie Knijn, Jerzy Koch, Hans van Koningsbrugge, Jan Konst, Kees van der Kooi, Ruud Koole, Folkert Kuiken, Lisa Kuitert, Victor Lamme, Klaas Landsman, Elisabeth Leijnse, Maria Leuker, Pim Levelt, Jan Lokin, Jom Luiten, Frans van Lunteren, Willy Martin, Marita Mathijsen, Lut Missinne, Pieter Muysken, Frits van Oostrom, John van Opstal, Willem Otterspeer, Sebastiaan Overeem, Herman Pleij, Christianne de Poot, Lukas Prakke, Jelle Reumer, Hans Roldanus, Johan Rooryck, Paul Scheffer, Paul van der Schoot, Rint Sijbesma, Nicoline van der Sijs, Rint Sybesma, Yves T’Sjoen, Henk Tijms, Pieter Tordoir, Rik Torfs, Margo Trappenburg, Henk Verkuyl, Philip Vermoortel, Sacco de Vries, Hein Aalders, Ruud Abma, Frits Abrahams, Gerrit Korthals Altes, René Appel, Erdal Balci, Frits Barend, Benno Barnard, Presley Bergen, Frits Bolkestein, René ten Bos, Elsie de Brauw, Walter van den Broeck, Caspar Broeksma, Jan Brokken, Paul Claes, Job Cohen, Thera Coppens, Niels Cornelissen, Hans Croiset, Luc Devoldere, Adriaan van Dis, Elma Drayer, Anna Enquist, Jan Fontijn, Geurt Gaarlandt, John Jansen van Galen, Piet Gerbrandy, Ger Groot, Wim Hazeu, Kristien Hemmerechts, Tilly Hermans, Joke Hermsen, Arnold Heumakers, Louis Hoeks, Bert Janssens, Stine Jensen, Atte Jongstra, Marc Josten, Jort Kelder, Tom Kellerhuis, Mensje van Keulen, Liesbeth Koenen, Jacob Kohnstamm, Guus Kuijer, Carel ter Linden, Bart Van Loo, Geert Mak, Jan Marijnissen, Nicolaas Matsier, Vonne van der Meer, Frits van der Meij, Dick Meijer, Aad Meinderts, Egbert Myjer, Erwin Mortier, Charlotte Mutsaers, Ramsey Nasr, Nelleke Noordervliet, Huub Oosterhuis, Henk van Os, Willem Jan Otten, Bram Peper, Tiziano Perez, Yves Petry, Ilja Pfeijffer, Annette Portegies, Jean Pierre Rawie, David Van Reybrouck, Beatrijs Ritsema, Daan Roovers, Felix Rottenberg, Hans Schnitzler, Johan Simons, René van Stipriaan, Naema Tahir, Peter Terrin, Ed van Thijn, Aleid Truijens, Manon Uphoff, Meral Uslu, Maarten van Veen, Thomas Verbogt, Maria Vlaar, Pietha de Voogd, Arend Jan Heerma van Voss, Ward Wijndelts, Mark Wildschut, Agaath Witteman

Volkskrant

Volkskrant

2019

2019

,

,

March 29

March 29

37

37

Special Collection: Computational Chemistry

Special Collection: Computational Chemistry

Special Collection: Computational Chemistry

Miquel Solà, F. De Proft, F. M. Bickelhaupt

Miquel Solà, F. De Proft, F. M. Bickelhaupt

ChemistryOpen

ChemistryOpen

2019

2019

,

,

8

8

,

,

814-816

814-816

38

38

News Item: DFT2019 Poll

News Item: DFT2019 Poll

News Item: DFT2019 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2020

2020

39

39

Theoretische Chemie

Theoretische Chemie

Theoretische Chemie

F. M. Bickelhaupt

F. M. Bickelhaupt

Almanak Amsterdams Chemisch Dispuut 75 Jaar

Almanak Amsterdams Chemisch Dispuut 75 Jaar

2020

2020

,

,

142-143

142-143

40

40

News Item: DFT2020 Poll

News Item: DFT2020 Poll

News Item: DFT2020 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2020

2020

41

41

Foreword

Foreword

Foreword

F. M. Bickelhaupt

F. M. Bickelhaupt

In: Aromaticity

In: Aromaticity

;

2021

2021

I. Fernandez, Ed.

I. Fernandez, Ed.

;

Elsevier: Amsterdam

Elsevier: Amsterdam

42

42

Preview: Communicating through Hydrogen Bonds

Preview: Communicating through Hydrogen Bonds

Preview: Communicating through Hydrogen Bonds

C. Nieuwland, C. Fonseca Guerra

C. Nieuwland, C. Fonseca Guerra

Chem

Chem

2021

2021

,

,

7

7

,

,

2272–2274

2272–2274

43

43

News Item: DFT2021 Poll

News Item: DFT2021 Poll

News Item: DFT2021 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2021

2021

44

44

News Item: DFT2022 Poll

News Item: DFT2022 Poll

News Item: DFT2022 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2022

2022

45

45

News Item: DFT2023 Poll

News Item: DFT2023 Poll

News Item: DFT2023 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2023

2023

46

46

News Item: DFT2024 Poll

News Item: DFT2024 Poll

News Item: DFT2024 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2024

2024

47

47

News Item: DFT2025 Poll

News Item: DFT2025 Poll

News Item: DFT2025 Poll

M. Swart, F. M. Bickelhaupt, M. Duran

M. Swart, F. M. Bickelhaupt, M. Duran

Blog, Institute of Computational Chemistry

Blog, Institute of Computational Chemistry

;

2025

2025