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1

Passivation of Copper: Benzotriazole Films on Cu(111)

Grillo, Federico, Tee, Daniel W., Francis, Stephen M., Früchtl, Herbert A., Richardson, Neville V.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 8.90 MB

english, 2014

2

Initial stages of benzotriazole adsorption on the Cu(111) surface

Grillo, Federico, Tee, Daniel W., Francis, Stephen M., Früchtl, Herbert, Richardson, Neville V.

Journal:

Year:

2013

Language:

english

File:

PDF, 550 KB

english, 2013

3

An implementation of RI–SCF on parallel computers

Herbert A. Früchtl, Rick A. Kendall, Robert J. Harrison, Kenneth G. Dyall

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 153 KB

english, 1997

4

The Structure of (SCN)x: A Study Using Molecular and Solid-State Density Functional Theory Calculations

Herbert A. Früchtl, Tanja van Mourik, Chris J. Pickard, J. Derek Woollins

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 338 KB

english, 2009

5

Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering

Treanor, Michael-John, Garrido Torres, Jose Antonio, Bromley, Catherine J., Fruchtl, Herbert A, Schaub, Renald

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 2.25 MB

english, 2018

6

New Class of Metal Bound Molecular Switches Involving H-Tautomerism

Simpson, Grant J., Hogan, Simon W. L., Caffio, Marco, Adams, Christopher J., Früchtl, Herbert, van Mourik, Tanja, Schaub, Renald

Journal:

Year:

2014

Language:

english

File:

PDF, 3.18 MB

english, 2014

7

Metallosupramolecular Assembly of Cr and P-terphenylnitrile by Dissociation of Metal Carbonyls on Au(111)

Anderson, Amanda E., Grillo, Federico, Larrea, Christian R, Seljamäe-Green, Riho T, Fruchtl, Herbert A, Baddeley, Christopher John

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.78 MB

english, 2015

8

Computational thermochemistry of iron–platinum carbonyl clusters

Michael Bühl, Herbert Früchtl, Pascal André

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 434 KB

english, 2011

9

On-demand final state control of a surface-bound bistable single molecule switch

Garrido Torres, Jose Antonio, Simpson, Grant J., Adams, Christopher J., Fruchtl, Herbert A, Schaub, Renald

Journal:

Year:

2018

Language:

english

File:

PDF, 1.16 MB

english, 2018

10

Surface-Confined Reaction of Aliphatic Diamines with Aromatic Diisocyanates on Au{111} Leads to Ordered Oligomer Assemblies

Greenwood, John, Früchtl, Herbert A., Baddeley, Christopher J.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

11

5-Endo cyclizations of NHC-boraallyl radicals bearing ester substituents. Characterization of derived 1,2-oxaborole radicals and boralactones

Dai, Wen, McFadden, Timothy R., Curran, Dennis P., Fruchtl, Herbert A, Walton, John C.

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 1.18 MB

english, 2018

12

Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces: A low-cost but accurate computational approach

Torres, José A. Garrido, Götze, Jan P., Grillo, Federico, Richardson, Neville V., Früchtl, Herbert A., Hooley, Chris A., Schaub, Renald

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 964 KB

english, 2019

13

Computational chemistry on Fujitsu vector–parallel processors: Development and performance of applications software

Alistair P. Rendell, Andrey Bliznyuk, Thomas Huber, Ross H. Nobes, Elena V. Akhmatskaya, Herbert A. Früchtl, Paul W.-C. Kung, Victor Milman, Han Lung

Journal:

Parallel Computing

Year:

2000

Language:

english

File:

PDF, 517 KB

english, 2000

14

Ethene to Graphene: Surface Catalyzed Chemical Pathways, Intermediates, and Assembly

Wang, Bo, König, Michael, Bromley, Catherine J., Yoon, Bokwon, Treanor, Michael-John, Garrido Torres, José A., Caffio, Marco, Grillo, Federico, Früchtl, Herbert, Richardson, Neville V., Esch, Friedric

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

15

Parallel synthesis and spectroscopic analysis of a collection of heterocycles based on the diazabenz[e]aceanthrylene core structure

Alan M. Jones, Tomas Lebl, Stephen Patterson, Tanja van Mourik, Herbert A. Früchtl, Douglas Philp, Alexandra M.Z. Slawin, Nicholas J. Westwood

Journal:

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

16

Consequences of Theory Level Choice Evaluated with New Tools from QTAIM and the Stress Tensor for a Dipeptide Conformer

Li, Jiahui, Xu, Tianlv, Ping, Yang, van Mourik, Tanja, Früchtl, Herbert, Kirk, Steven R., Jenkins, Samantha

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 1.63 MB

english, 2018

17

Strong Substrate Mediation of Attractive Lateral Interactions of CO on Cu(110)

Garrido Torres, José A., Finley, Kirsten L., Früchtl, Herbert A., Webb, Paul B., Schaub, Renald

Journal:

Year:

2019

Language:

english

File:

PDF, 6.28 MB

english, 2019

18

Self-Assembly of Upright, Partially Dehydrogenated Melamine on Pd(111)

Greenwood, John, Früchtl, Herbert A., Baddeley, Christopher J.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 3.26 MB

english, 2013

19

Adsorption of a dihydro-TTF derivative on Au(111) via a thiolate complex bonding to gold adatoms

Jethwa, Siddharth J., Grillo, Federico, Früchtl, Herbert A., Simpson, Grant J., Treanor, Michael-John, Schaub, Renald, Francis, Stephen M., Richardson, Neville V., Aitken, R. Alan

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 3.61 MB

english, 2014

20

Self-Assembled Monolayers of Oligophenylenecarboxylic Acids on Silver Formed at the Liquid–Solid Interface

Aitchison, Hannah, Lu, Hao, Hogan, Simon W. L., Früchtl, Herbert, Cebula, Izabela, Zharnikov, Michael, Buck, Manfred

Journal:

Year:

2016

Language:

english

File:

PDF, 2.62 MB

english, 2016

21

Underpotential Deposition of Cu on Au(111) from Neutral Chloride Containing Electrolyte

Aitchison, Hannah, Meyerbröker, Nikolaus, Lee, Tien-Lin, Zegenhagen, Jörg, Potter, Thomas David, Früchtl, Herbert A, Cebula, Izabela, Buck, Manfred

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.10 MB

english, 2017

22

Formation of Bioinorganic Complexes by the Corrosive Adsorption of ( S )-Proline on Ni/Au(111)

Seljamäe-Green, Riho T., Simpson, Grant J., Grillo, Federico, Greenwood, John, Francis, Stephen M., Schaub, Renald, Gano, Jerome E., Früchtl, Herbert A., Lacovig, Paolo, Baddeley, Christopher J.

Journal:

Year:

2015

Language:

english

File:

PDF, 7.13 MB

english, 2015

23

Homochiral Emissive Λ8- and Δ8-[Ir8Pd4]16+ Supramolecular Cages

Rota Martir, Diego, Escudero, Daniel, Jacquemin, Denis, Cordes, David, Slawin, Alexandra, Fruchtl, Herbert, Warriner, Stuart, Zysman-Colman, Eli

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 6.42 MB

english, 2017

24

Next generation QTAIM for the design of quinone-based switches

Tian, Tian, Xu, Tianlv, van Mourik, Tanja, Früchtl, Herbert, Kirk, Steven R., Jenkins, Samantha

Journal:

Chemical Physics Letters

Year:

2019

Language:

english

File:

PDF, 2.26 MB

english, 2019

25

The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development

Rick A. Kendall, Herbert A. Früchtl

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 315 KB

english, 1997

26

A study of nucleic acid base-stacking by the Monte Carlo method: Extended cluster approach

Victor I. Danilov, Vladimir V. Dailidonis, Tanja van Mourik, Herbert A. Früchtl

Journal:

Central European Journal of Chemistry

Year:

2011

Language:

english

File:

PDF, 848 KB

english, 2011

27

An ordered organic radical adsorbed on a Cu-doped Au(111) surface

Grillo, Federico, Früchtl, Herbert, Francis, Steve M., Mugnaini, Veronica, Oliveros, Malena, Veciana, Jaume, Richardson, Neville V.

Journal:

Year:

2012

Language:

english

File:

PDF, 430 KB

english, 2012

28

The nature of base stacking: a Monte Carlo study

Vladimir V. Dailidonis, Victor I. Danilov, Herbert A. Früchtl, Tanja van Mourik

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 666 KB

english, 2011

29

The potential energy landscape of noradrenaline: An electronic structure study

Mourik *, Tanja Van, Früchtl, Herbert A.

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 502 KB

english, 2005

30

Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Li, Shuman, Xu, Tianlv, van Mourik, Tanja, Früchtl, Herbert, Kirk, Steven R., Jenkins, Samantha

Journal:

Year:

2019

Language:

english

File:

PDF, 2.81 MB

english, 2019

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