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by Aidas, Kestutis and Angeli, Celestino and Bak, Keld L and Bakken, Vebjørn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, Pål and Dalskov, Erik K and Ekström, Ulf and Enevoldsen, Thomas and Eriksen, Janus J and Ettenhuber, Patrick and Fernández, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and Hättig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjertenæs, Eirik and Høst, Stinne and Høyvik, Ida‐Marie and Iozzi, Maria Francesca and Jansík, Branislav and Jensen, Hans Jørgen Aa and Jonsson, Dan and Jørgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kjærgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutnæs, Ola B and Melo, Juan I and Mikkelsen, Kurt V and Myhre, Rolf H and Neiss, Christian and Nielsen, Christian B and Norman, Patrick and Olsen, Jeppe and Olsen, Jógvan Magnus H and Osted, Anders and Packer, Martin J and Pawlowski, Filip and Pedersen, Thomas B and Provasi, Patricio F and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A and Ruud, Kenneth and Rybkin, Vladimir V and Sałek, Pawel and Samson, Claire C. M and de Merás, Alfredo Sánchez and Saue, Trond and Sauer, Stephan P. A and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H and Sylvester‐Hvid, Kristian O and Taylor, Peter R and Teale, Andrew M and Tellgren, Erik I and Tew, David P and Thorvaldsen, Andreas J and Thøgersen, Lea and Vahtras, Olav and Watson, Mark A and Wilson, David J. D and Ziolkowski, Marcin and Ågren, Hans and Centra and Teoretisk kemi och biologi and Skolan för bioteknologi (BIO) and KTH and SeRC - Swedish e-Science Research Centre
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2014, Volume 4, Issue 3, pp. 269 - 284
Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational... 
RESPONSE THEORY CALCULATIONS | NATURAL CIRCULAR-DICHROISM | LINEAR-RESPONSE | SELF-CONSISTENT-FIELD | COUPLED-CLUSTER SINGLES | POLARIZABLE CONTINUUM MODEL | EXCITATION-ENERGIES | PLESSET PERTURBATION-THEORY | AB-INITIO | MATHEMATICAL & COMPUTATIONAL BIOLOGY | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | Molecular structure | Quantum chemistry | Magnetic resonance | Molecular dynamics | Properties | Environmental effects | Work platforms | UNIX (operating system) | Mechanics (physics) | Molecules | Electronic structure | Molecular modelling | Dynamics | Optical activity | Mechanics | Scaling | Mathematical models | Theoretical chemistry, quantum chemistry: 444 | VDP | Chemistry: 440 | Teoretisk kjemi, kvantekjemi: 444 | Matematikk og Naturvitenskap: 400 | Mathematics and natural science: 400 | Kjemi: 440 | or physical chemistry | Chemical Sciences | Theoretical and | Software Focus | Data- och informationsvetenskap | Bioinformatik (beräkningsbiologi) | Frequency-Dependent Polarizabilities | Response Theory Calculations | Computer and Information Sciences | Ab-Initio Calculations | Plesset Perturbation-Theory | Coupled-Cluster Singles | Self-Consistent-Field | Naturvetenskap | Theoretical Chemistry | Kemi | London Atomic Orbitals | Density-Functional Theory | Natural Sciences | Teoretisk kemi | Polarizable Continuum Model | Bioinformatics (Computational Biology) | Natural Circular-Dichroism
Journal Article
by Hummelshøj, J S and Landis, D D and Voss, J and Jiang, T and Tekin, A and Bork, N and Dułak, M and Mortensen, J J and Adamska, L and Andersin, J and Baran, J D and Barmparis, G D and Bell, F and Bezanilla, A L and Bjork, J and Björketun, M E and Bleken, F and Buchter, F and Bürkle, M and Burton, P D and Buus, B B and Calborean, A and Calle-Vallejo, F and Casolo, S and Chandler, B D and Chi, D H and Czekaj, I and Datta, S and Datye, A and DeLaRiva, A and Despoja, V and Dobrin, S and Engelund, M and Ferrighi, L and Frondelius, P and Fu, Q and Fuentes, A and Fürst, J and García-Fuente, A and Gavnholt, J and Goeke, R and Gudmundsdottir, S and Hammond, K D and Hansen, H A and Hibbitts, D and Hobi, E and Howalt, J G and Hruby, S L and Huth, A and Isaeva, L and Jelic, J and Jensen, I J. T and Kacprzak, K A and Kelkkanen, A and Kelsey, D and Kesanakurthi, D S and Kleis, J and Klüpfel, P J and Konstantinov, I and Korytar, R and Koskinen, P and Krishna, C and Kunkes, E and Larsen, A H and Lastra, J M. G and Lin, H and Lopez-Acevedo, O and Mantega, M and Martínez, J I and Mesa, I N and Mowbray, D J and Mýrdal, J S. G and Natanzon, Y and Nistor, A and Olsen, T and Park, H and Pedroza, L S and Petzold, V and Plaisance, C and Rasmussen, J A and Ren, H and Rizzi, M and Ronco, A S and Rostgaard, C and Saadi, S and Salguero, L A and Santos, E J. G and Schoenhalz, A L and Shen, J and Smedemand, M and Stausholm-Møller, O J and Stibius, M and Strange, M and Su, H B and Temel, B and Toftelund, A and Tripkovic, V and Vanin, M and Viswanathan, V and Vojvodic, A and ...
Journal of Chemical Physics, ISSN 0021-9606, 07/2009, Volume 131, Issue 1, pp. 014101 - 014101-9
Journal Article
Journal of Catalysis, ISSN 0021-9517, 10/2014, Volume 318, pp. 203 - 210
[Display omitted] •ORR pathways on B-doped graphene are modeled with DFT calculations.•O2 adsorption on B-doped graphene goes through an open shell end-on... 
Doped graphene | Boron | DFT | B3LYP | Eley–Rideal | Fuel cell | ORR | Pourbaix diagram | Metal-free electrocatalyst | Langmuir–Hinschelwood | Langmuir-Hinschelwood | Eley-Rideal | CARBON | MECHANISM | CHEMISTRY, PHYSICAL | SOLVATION | ENGINEERING, CHEMICAL | ORIGIN | 1ST-PRINCIPLES | NITROGEN | DENSITY-FUNCTIONAL THEORY | FREE-ENERGY | Graphene | Fuel cells | Graphite | Adsorption | Analysis
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2014, Volume 118, Issue 1, pp. 223 - 230
Graphene (G) reactivity toward oxygen is very poor, which limits its use as electrode for the oxygen reduction reaction (ORR). Contrarily, boron-doped graphene... 
MECHANISM | REDUCTION REACTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | NANOMATERIALS | CHEMISTRY, PHYSICAL | RECENT PROGRESS | NANOSCIENCE & NANOTECHNOLOGY | DOPED GRAPHENE | ADSORPTION
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2013, Volume 117, Issue 26, pp. 13520 - 13529
The adsorption of polycyclic aromatic hydrocarbon (PAH) molecules on graphitic surfaces provides a model system with which to investigate weak van der Waals... 
MOS2 | POLYCYCLIC AROMATIC-HYDROCARBONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ENTHALPIES | SUBLIMATION | GRAPHENE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | MOLECULES | HYDROGEN | SYSTEMS | HOPG
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2015, Volume 119, Issue 35, pp. 20735 - 20746
TiO2 nanoparticles are fundamental building blocks of many TiO2-based technologies. However, most of the computational studies simulate either bulk or surface... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOCRYSTALS | PHOTOCATALYSIS | NANOMATERIALS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | NANOSTRUCTURES | SHAPE | PHASE-STABILITY | SIMULATIONS | TITANIUM-DIOXIDE NANOPARTICLES | MORPHOLOGY | SURFACE-CHEMISTRY
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 41, pp. 26161 - 26172
The structure and electronic properties of carbon-based nanostructures obtained by metal surface assisted synthesis is highly dependent on the nature of the... 
SCANNING TUNNELING MICROSCOPE | GRAPHENE NANORIBBONS | BOTTOM-UP FABRICATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | POLYMERIZATION | METAL-SURFACES | CARBON NANOTUBES | ELECTRONIC-STRUCTURE | RIBBONS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2016, Volume 138, Issue 23, pp. 7365 - 7376
The “catalysis under cover” involves chemical processes which take place in the confined zone between a 2D material, such as graphene, h-BN, or MoS2, and the... 
NANOPARTICLES | BORON | REDUCTION | DISSOCIATION | DISPERSION | PHOTOREDUCTION | GROWTH | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | OXYGEN MOLECULES | SURFACES | Usage | Graphene | Density functionals | Catalysis | Research | Chemical properties | Titanium dioxide
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
Chemical communications (Cambridge, England), ISSN 1359-7345, 08/2015, Volume 51, Issue 63, pp. 12593 - 12596
The surface-assisted synthesis of gold-organometallic hybrids on the Au(111) surface both by thermo- and light-initiated dehalogenation of bromo-substituted... 
Naturvetenskap | Natural Sciences | Kemi | Chemical Sciences
Journal Article
Chemical Communications, ISSN 1359-7345, 08/2015, Volume 51, Issue 63, pp. 12593 - 12596
The surface-assisted synthesis of gold-organometallic hybrids on the Au(111) surface both by thermo-and light-initiated dehalogenation of bromo-substituted... 
GRAPHENE NANORIBBONS | SPECTROSCOPY | BOTTOM-UP FABRICATION | COVALENT | ORGANOMETALLIC INTERMEDIATE | SCANNING-TUNNELING-MICROSCOPY | POLYMERIZATION | NETWORKS | HYBRID CHAINS | METAL-SURFACES | CHEMISTRY, MULTIDISCIPLINARY | Scanning tunneling microscopy | Light irradiation | Synthesis | Photoemission | X-rays | Chemical bonds | Joining | X-ray photoelectron spectroscopy
Journal Article
Surface Science, ISSN 0039-6028, 04/2015, Volume 634, pp. 68 - 75
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2015, Volume 119, Issue 11, pp. 6056 - 6064
The electronic properties of free-standing and Cu-supported pristine and boron-doped, nitrogen-doped, and codoped graphene have been studied by means of... 
OXYGEN | MATERIALS SCIENCE, MULTIDISCIPLINARY | REACTIVITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ELECTRONIC-STRUCTURE | SURFACES
Journal Article
Nanoscale, ISSN 2040-3364, 10/2016, Volume 8, Issue 41, pp. 17843 - 17853
By a combination of scanning tunneling microscopy, X-ray spectroscopic techniques and density functional theory calculations, we prove the formation of... 
Synthesis (chemistry) | Graphene | Dehydrogenation | Polymerization | Formations | Nanostructure | Derivatives | Tuning
Journal Article
Nano Energy, ISSN 2211-2855, 09/2016, Volume 27, pp. 673 - 689
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2009, Volume 131, Issue 30, pp. 10605 - 10609
We present a density functional theory study of the energetics of isolated Au n + (n = 5−10) and Au n − (n = 8−13) gold clusters. We compare our results to... 
OXIDATION | NANOPARTICLES | ION MOBILITY MEASUREMENTS | ACTIVE GOLD | CHEMISTRY | SUPPORTED AU | CATALYTIC-ACTIVITY | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | TITANIA | Evaluation | Gold | Usage | Binding energy | Density functionals | Chemical properties | Kinetic energy
Journal Article