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Science with CP2K

On this page we would like to collect, with the help of our users, examples of outstanding science performed with CP2K. Feel free to add a brief illustration of recent high impact publications for which CP2K was used, with a link to the original work. Order with respect to publication date.


AIMD on radioactive Technetium in glass waste form

 Impeding 99Tc(IV) mobility in novel waste forms Mal-Soon Lee, Wooyong Um, Guohui Wang, Albert A. Kruger, Wayne W. Lukens, Roger Rousseau & Vassiliki-Alexandra Glezakou; 2016; Impeding 99Tc(IV) mobility in novel waste forms Nat. Commun. 7: 12067, 1-6


Structure of amorphous silicon monoxide

 Atomic-scale disproportionation in amorphous silicon monoxide Akihiko Hirata, Shinji Kohara, Toshihiro Asada, Masazumi Arao, Chihiro Yogi, Hideto Imai, Yongwen Tan, Takeshi Fujita & Mingwei Chen; 2016; Atomic-scale disproportionation in amorphous silicon monoxide Nat. Commun. 7: 11591, 1-7


Surface-assisted synthesis of zigzag-edge graphene nanoribbons

 On-surface synthesis of graphene nanoribbons with zigzag edge topology Pascal Ruffieux, Shiyong Wang, Bo Yang, Carlos Sánchez-Sánchez, Jia Liu, Thomas Dienel, Leopold Talirz, Prashant Shinde, Carlo A. Pignedoli, Daniele Passerone, Tim Dumslaff, Xinliang Feng, Klaus Müllen & Roman Fasel; 2016; On-surface synthesis of graphene nanoribbons with zigzag edge topology NATURE 531: 489-492


Simulating STM images of molecular wires

 Tunable Band Alignment with Unperturbed Carrier Mobility of On-Surface Synthesized Organic Semiconducting Wires Andrea Basagni, Guillaume Vasseur, Carlo A. Pignedoli, Manuel Vilas-Varela, Diego Peña, Louis Nicolas, Lucia Vitali, Jorge Lobo-Checa, Dimas G. de Oteyza, Francesco Sedona, Maurizio Casarin, J. Enrique Ortega & Mauro Sambi; 2016; Tunable Band Alignment with Unperturbed Carrier Mobility of On-Surface Synthesized Organic Semiconducting Wires ACS Nano 10(2): 2644-2651


Strong electron-phonon coupling and fast multi-phonon transition rates

 Soft surfaces of nanomaterials enable strong phonon interactions Deniz Bozyigit, Nuri Yazdani, Maksym Yarema, Olesya Yarema, Weyde Matteo Mario Lin, Sebastian Volk, Kantawong Vuttivorakulchai, Mathieu Luisier, Fanni Juranyi & Vanessa Wood; 2016; Soft surfaces of nanomaterials enable strong phonon interactions Nature (2016), doi:10.1038/nature16977


Calculated water band positions and redox potentials using RPA and MD

 Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional Jun Cheng & Joost VandeVondele; 2016; Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional Phys. Rev. Lett. 116, 086402


Modeling the interaction between fullerene molecules

 Visualizing the orientational dependence of an intermolecular potential Adam Sweetman, Mohammad A. Rashid, Samuel P. Jarvis, Janette L. Dunn, Philipp Rahe & Philip Moriarty; 2016; Visualizing the orientational dependence of an intermolecular potential Nat. Commun. 7:10621, 1-7


Investigation and design of a novel biomimetic water oxidation catalyst

 Bioinspired Molecular Cobalt Cubane Florian H. Hodel & Sandra Luber; 2016; What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways ACS Catal. 6(3): 1505-1517


Rhodium-pentane σ-alkane complex

 A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques F. Mark Chadwick, Nicholas H. Rees, Andrew S. Weller, Tobias Krämer, Marcella Iannuzzi & Stuart A. Macgregor; 2016; A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques Angew. Chem. Int. Ed. 2016, 55, 3677-3681 DOI: 10.1002/anie.201511269


Carbon dioxide solvation in molten carbonates

 Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion Dario Corradini, François-Xavier Coudert & Rodolphe Vuilleumier; 2016; Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion Nature Chem. 2016, DOI: 10.1038/nchem.2450


AIMD structure elucidation of novel nature-inspired water oxidation catalysts

 Cubanes as Bio-Inspired Water Oxidation Catalysts Fabio Evangelisti, René Moré, Florian Hodel, Sandra Luber & Greta Ricarda Patzke; 2015; 3d–4f {CoII3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts J. Am. Chem. Soc. 137 (34): 11076−11084


Modeling Spin Excitations for Single-molecule magnets

 Magnetic fingerprint of individual Fe4 molecular magnets under compression by a scanning tunnelling microscope Jacob A.J. Burgess, Luigi Malavolti, Valeria Lanzilotto, Matteo Mannini, Shichao Yan, Silviya Ninova, Federico Totti, Steffen Rolf-Pissarczyk, Andrea Cornia, Roberta Sessoli & Sebastian Loth; 2015; Magnetic fingerprint of individual Fe4 molecular magnets under compression by a scanning tunnelling microscope Nat. Commun. 6:8286, 1-7


Phase-change materials for optical and electronic memory devices

 Crystallization Properties of the Ge2Sb2Te5 Phase-Change Compound from Advanced Simulations Ider Ronneberger, Wei Zhang, Hagai Eshet & Riccardo Mazzarello; 2015; Crystallization Properties of the Ge2Sb2Te5 Phase-Change Compound from Advanced Simulations Adv. Funct. Mater. 2015, 25 6407-6413


Modeling Infrared-absorbing solar cells

 Infrared Colloidal 
Quantum Dot Photovoltaics via Coupling Enhancement and Agglomeration Suppression Alexander H. Ip, Amirreza Kiani, Illan J. Kramer, Oleksandr Voznyy, Hamidreza F. Movahed, Larissa Levina, Michael M. Adachi, Sjoerd Hoogland & Edward H. Sargent; 2015; Infrared Colloidal Quantum Dot Photovoltaics via Coupling Enhancement and Agglomeration Suppression ACS Nano 9(9): 8833-8842


AIMD simulations on water nanofilm containing Na$^{+}$/K$^{+}$ ions

 Unraveling the mechanism
of selective ion transport in hydrophobic subnanometer channels Hui Li, Joseph S. Francisco & Xiao Cheng Zeng; 2015; Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels PNAS 112(35): 10851-10856


AIMD simulations on solvated Lithium Polysulfide


Characterization of Polysulfide Radicals Present in an Ether-Based
Electrolyte of a Lithium–Sulfur Battery During Initial Discharge
Using In Situ X-Ray Absorption Spectroscopy Experiments and
First-Principles Calculations Kevin H. Wujcik, Tod A. Pascal, C. D. Pemmaraju, Didier Devaux, Wayne C. Stolte, Nitash P. Balsara & David Prendergast; 2015; Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium–Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations Adv. Energy Mater. 5: 1500285


Modeling Chloride complexed CdSe bulk surfaces

 Pyramid-Shaped Wurtzite
CdSe Nanocrystals with Inverted Polarity Sandeep Ghosh, Roberto Gaspari, Giovanni Bertoni, Maria Chiara Spadaro, Mirko Prato, Stuart Turner, Andrea Cavalli, Liberato Manna & Rosaria Brescia; 2015; Pyramid-Shaped Wurtzite CdSe Nanocrystals with Inverted Polarity ACS Nano 9(8): 8537-8546


Interlayer interactions in Phosphorene

Liquid-Phase Exfoliation
of Phosphorene: Design Rules from Molecular Dynamics Simulations Vishnu Sresht,Agılio A. H. Padua & Daniel Blankschtein; 2015; Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations ACS Nano 9(8): 8255-8268


Designing a MOF catalyst for CO$_{2}$ hydrogenation

 Design of Lewis Pair-Functionalized Metal
Organic Frameworks for CO_2 Hydrogenation Jingyun Ye & J. Karl Johnson; 2015; Design of Lewis Pair-Functionalized Metal Organic Frameworks for CO2 Hydrogenation ACS Catal. 5: 2921−2928


Prediction of bonding mechanisms in amorphous phase

 Aging mechanisms in amorphous phase-change materials Jean Yves Raty , Wei Zhang, Jennifer Luckas, Chao Chen, Riccardo Mazzarello, Christophe Bichara & Matthias Wuttig; 2015; Aging mechanisms in amorphous phase-change materials Nat. Commun. 6:7467, 1-8


Structure of new Borosherenes

 Cage-Like B_41^+ and B_42^2+: New Chiral Members of the Borospherene Family Qiang Chen, Su-Yan Zhang, Hui Bai, Wen-Juan Tian, Ting Gao, Hai-Ru Li, Chang-Qing Miao, Yue-Wen Mu, Hai-Gang Lu, Hua-Jin Zhai & Si-Dian Li; 2015; Cage-Like B41+ and B422+: New Chiral Members of the Borospherene Family Angew. Chem. Int. Ed., 54(28): 8160-8164


Structure of quantum dots

 Quantum-dot-in-perovskite solids Zhijun Ning, Xiwen Gong, Riccardo Comin, Grant Walters, Fengjia Fan, Oleksandr Voznyy, Emre Yassitepe, Andrei Buin, Sjoerd Hoogland & Edward H. Sargent; 2015; Quantum-dot-in-perovskite solids NATURE 523: 324-328


AIMD on ceria-supported Au catalysts for CO oxidation

 Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles Yang-Gang Wang, Donghai Mei, Vassiliki-Alexandra Glezakou, Jun Li & Roger Rousseau ; 2015; Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles Nat Commun 6:6511, 1-8


Hydrogen-induced defects in silicon dioxide networks

 Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon Dioxide Al-Moatasem El-Sayed, Matthew B. Watkins, Tibor Grasser, Valery V. Afanas’ev & Alexander L. Shluger ; 2015; Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon Dioxide Phys. Rev. Lett. 114, 115503


AIMD on alkali metal reaction

 Coulomb explosion during the early stages of the reaction of alkali metals with water Philip E. Mason, Frank Uhlig, Václav Vaněk, Tillmann Buttersack, Sigurd Bauerecker & Pavel Jungwirth ; 2015; Coulomb explosion during the early stages of the reaction of alkali metals with water Nature Chemistry 7:250-254


Structure of high-temperature liquid

 Atomic and electronic structures of an extremely fragile liquid Shinji Kohara, Jaakko Akola, Leonid Patrikeev, Matti Ropo, Koji Ohara, Masayoshi Itou, Akihiko Fujiwara, Jumpei Yahiro, Junpei T. Okada, Takehiko Ishikawa, Akitoshi Mizuno, Atsunobu Masuno, Yasuhiro Watanabe & Takeshi Usuki; 2014; Atomic and electronic structures of an extremely fragile liquid Nat Commun 5:5892, 1-8


Simulations of proton transport

 Proton transport through one-atom-thick crystals S. Hu, M. Lozada-Hidalgo, F. C. Wang, A. Mishchenko, F. Schedin, R. R. Nair, E. W. Hill, D. W. Boukhvalov, M. I. Katsnelson, R. A. W. Dryfe, I. V. Grigorieva, H. A. Wu & A. K. Geim; 2014; Proton transport through one-atom-thick crystals NATURE 516: 227-230


Friction of water on surfaces

 Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures Gabriele Tocci, Laurent Joly, and Angelos Michaelides; 2014; Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures Nano Lett. 14(12): 6872–6877


Proton-coupled electron transfer

 Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2 Dr. Jun Cheng, Dr. Xiandong Liu, Dr. John A. Kattirtzi, Dr. Joost VandeVondele, and Prof. Dr. Michiel Sprik; 2014; Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2 Angew. Chem. Int. Ed., 53(45): 12046–12050


Structural motifs in amorphous GeTe

 Bonding Nature of Local Structural Motifs in Amorphous GeTe Volker L. Deringer, Wei Zhang, Marck Lumeij, Stefan Maintz, Matthias Wuttig, Riccardo Mazzarello, and Richard Dronskowski; 2014; Bonding Nature of Local Structural Motifs in Amorphous GeTe Angew. Chem. Int. Ed., 53(40): 10817–10820


Liquid-metal surface wetting

 Liquid-metal electrode to enable ultra-low temperature sodium-beta alumina batteries for renewable energy storage Xiaochuan Lu, Guosheng Li, Jin Y. Kim, Donghai Mei, John P. Lemmon, Vincent L. Sprenkle & Jun Liu; 2014; Liquid-metal electrode to enable ultra-low temperature sodium-beta alumina batteries for renewable energy storage Nat Commun 5:4578, 1-8


Hydrogenation on Pt and Ni catalysts

 First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase Yeohoon Yoon, Roger Rousseau, Robert S. Weber, Donghai Mei, and Johannes A. Lercher; 2014; First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase J. Am. Chem. Soc. 136(29): 10287–10298


Colloidal quantum dot solids

 Air-stable n-type colloidal quantum dot solids Zhijun Ning, Oleksandr Voznyy, Jun Pan, Sjoerd Hoogland, Valerio Adinolfi, Jixian Xu, Min Li, Ahmad R. Kirmani, Jon-Paul Sun, James Minor, Kyle W. Kemp, Haopeng Dong, Lisa Rollny, André Labelle, Graham Carey, Brandon Sutherland, Ian Hill, Aram Amassian, Huan Liu, Jiang Tang, Osman M. Bakr & Edward H. Sargent; 2014; Air-stable n-type colloidal quantum dot solids Nat. Mater. 13: 822–828


Can-opener effect in h-BN single layers

 Two-Nanometer Voids in Single-Layer Hexagonal Boron Nitride: Formation via the “Can-Opener” Effect and Annihilation by Self-Healing Huanyao Cun, Marcella Iannuzzi, Adrian Hemmi, Jürg Osterwalder, and Thomas Greber; 2014; Two-Nanometer Voids in Single-Layer Hexagonal Boron Nitride: Formation via the “Can-Opener” Effect and Annihilation by Self-Healing ACS Nano 8(7): 7423-7431


Force field of a H-bonded assembly

 Mapping the force field of a hydrogen-bonded assembly A. M. Sweetman, S. P. Jarvis, Hongqian Sang, I. Lekkas, P. Rahe, Yu Wang, Jianbo Wang, N. R. Champness, L. Kantorovich & P. Moriarty; 2014; Mapping the force field of a hydrogen-bonded assembly Nat. Comm. 5: 3931


NC-AFM tip functionalization and surface characterization

 Using Metallic Noncontact Atomic Force Microscope Tips for Imaging Insulators and Polar Molecules: Tip Characterization and Imaging Mechanisms David Zhe Gao, Josef Grenz, Matthew Benjamin Watkins, Filippo Federici Canova, Alexander Schwarz, Roland Wiesendanger, and Alexander L. Shluger; 2014; Using Metallic Noncontact Atomic Force Microscope Tips for Imaging Insulators and Polar Molecules: Tip Characterization and Imaging Mechanisms ACS Nano 8(5): 5339-5351


Far-IR prediction by BOMD

 Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born–Oppenheimer Molecular Dynamics Simulations Sander Jaeqx, Prof. Dr. Jos Oomens, Dr. Alvaro Cimas, Prof. Dr. Marie-Pierre Gaigeot, and Dr. Anouk M. Rijs; 2014; Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born–Oppenheimer Molecular Dynamics Simulations Angew. Chem. Int. Ed. 53(14): 3662-3666


Improving the stability of surface vacancies

 Atomistic Model of Fluorescence Intermittency of Colloidal Quantum Dots O. Voznyy and E. H. Sargent; 2014; Atomistic Model of Fluorescence Intermittency of Colloidal Quantum Dots Phys. Rev. Lett. 112, 157401


Covalent monolayer sheets

 Synthesis of a Covalent Monolayer Sheet by Photochemical Anthracene Dimerization at the Air/Water Interface and its Mechanical Characterization by AFM Indentation Payam Payamyar, Khaled Kaja, Carlos Ruiz-Vargas, Andreas Stemmer, Daniel J. Murray, Carey J. Johnson, Benjamin T. King, Florian Schiffmann, Joost VandeVondele, Alois Renn, Stephan Götzinger, Paola Ceroni, Andri Schütz, Lay-Theng Lee, Zhikun Zheng, Junji Sakamoto, A. Dieter Schlüter; 2013; Synthesis of a Covalent Monolayer Sheet by Photochemical Anthracene Dimerization at the Air/Water Interface and its Mechanical Characterization by AFM Indentation Adv. Mater. 26(13): 2052-2058


Anomalous water diffusion

 Anomalous water diffusion in salt solutions Yun Ding, Ali A. Hassanal, and Michele Parrinello; 2014; Anomalous water diffusion in salt solutions PNAS 111(9): 3310-3315


Nanoparticles and catalysis

  Stable platinum nanoparticles on specific MgAl2O4 spinel facets at high temperatures in oxidizing atmospheres Wei-Zhen Li, Libor Kovarik, Donghai Mei, Jun Liu, Yong Wang & Charles H. F. Peden; 2013; Stable platinum nanoparticles on specific MgAl2O4 spinel facets at high temperatures in oxidizing atmospheres Nat Commun 4: 1


Phase-change materials

 Role of vacancies in metal–insulator transitions of crystalline phase-change materials W. Zhang, A. Thiess, P. Zalden, R. Zeller, P. H. Dederichs, J-Y. Raty, M. Wuttig, S. Blügel & R. Mazzarello; 2012; Role of vacancies in metal–insulator transitions of crystalline phase-change materials Nat. Mater. 11(11): 952-956


Self-assembling nano pores

 Self-assembling subnanometer pores with unusual mass-transport properties Xibin Zhou, Guande Liu,Kazuhiro Yamato, Yi Shen, Ruixian Cheng, Xiaoxi Wei, Wanli Bai, Yi Gao, Hui Li, Yi Liu, Futao Liu, Daniel M. Czajkowsky, Jingfang Wang, Michael J. Dabney, Zhonghou Cai, Jun Hu, Frank V. Bright, Lan He, Xiao Cheng Zeng, Zhifeng Shao & Bing Gong; 2012; Self-assembling subnanometer pores with unusual mass-transport properties Nature Comm 3: 949


Surfaces of disordered materials

 Large variation of vacancy formation energies in the surface of crystalline ice Watkins M; Pan D; Wang EG; Michaelides A; VandeVondele J; Slater B; 2011; Large variation in vacancy formation energies in the surface of crystalline ice. Nat. Mater. 10: 794-798


Nanographene

Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes Matthias Treier, Carlo Antonio Pignedoli, Teodoro Laino, Ralph Rieger, Klaus Müllen, Daniele Passerone & Roman Fasel; 2011; Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes Nature Chemistry 3(1), 61-67


Crystal structure prediction

 Modular and predictable assembly of porous organic molecular crystals James T. A. Jones,Tom Hasell, Xiaofeng Wu, John Bacsa, Kim E. Jelfs, Marc Schmidtmann, Samantha Y. Chong, Dave J. Adams, Abbie Trewin, Florian Schiffmann, Furio Cora, Ben Slater, Alexander Steiner, Graeme M. Day & Andrew I. Cooper; 2011; Modular and predictable assembly of porous organic molecular crystals Nature 474, 367–371


Chemistry in Shocks

 Synthesis of glycine-containing complexes in impacts of comets on early Earth Nir Goldman, Evan J. Reed, Laurence E. Fried, I.-F. William Kuo & Amitesh Maiti; 2010; Synthesis of glycine-containing complexes in impacts of comets on early Earth Nature Chemistry 2(11), 949-954


Nanomeshes

 Nanotexture Switching of Single-Layer Hexagonal Boron Nitride on Rhodium by Intercalation of Hydrogen Atoms Thomas Brugger, Haifeng Ma, Marcella Iannuzzi, Simon Berner, Adolf Winkler, Jürg Hutter, Jürg Osterwalder, Thomas Greber; 2010; Nanotexture Switching of Single-Layer Hexagonal Boron Nitride on Rhodium by Intercalation of Hydrogen Atoms Angewandte Chemie International Edition 49(35): 6120-6124


Single-molecule magnets

 Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets M. Mannini,F. Pineider, C. Danieli, F. Totti, L. Sorace, Ph. Sainctavit, M.-A. Arrio, E. Otero, L. Joly, J. C. Cezar, A. Cornia & R. Sessoli; 2010; Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets. NATURE 468(7322): 417-421


Functionalized interfaces

 An atomistic picture of the regeneration process in dye sensitized solar cells Schiffmann, F; VandeVondele, J; Hutter, J; Urakawa, A; Wirz, R; Baiker, A; 2010; An atomistic picture of the regeneration process in dye sensitized solar cells. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107(11): 4830-4833


UHV Surface chemistry

 Two Pathways for Water Interaction with Oxygen Adatoms on TiO2 Y. Du, N. A. Deskins, Z. Zhang, Z. Dohnálek, M. Dupuis and I. Lyubinetsk; 2009; Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110) Physical Review Letters 102(9): 096102


science.txt · Last modified: 2016/07/12 07:28 by 84.75.193.61