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2024

84.

Adsorption model for atoms and molecules on doped semiconducting oxides

Abhinav S. Raman, Colin Lehman-Chong,, Aleksandra Vojvodic

In: Physical Review B, vol. 109, iss. 19, pp. 195416-1-195416-20, 2024.

83.

Progress and roadmap for electro-privileged transformations of bio-derived molecules

Cong Tian, Roham Dorakhan, Joshua Wicks, Zhu Chen, Kyoung-Shin Choi, Nirala Singh, Joshua A. Schaidle, Adam Holewinski, Aleksandra Vojvodic, Dionisios G. Vlachos, Linda J. Broadbelt, Edward H. Sargent

In: Nature Catalysis, vol. 7, pp. 350-360, 2024.

2023

82.

Unraveling the oxidation behaviors of MXenes in aqueous systems by active‐learning‐potential molecular‐dynamics simulation

Pengfei Hou, Yumiao Tian, Yu Xie, Fei Du, Gang Chen, Aleksandra Vojvodic, Jianzhong Wu, Xing Meng

In: Angewandte Chemie, vol. 135, iss. 32, pp. e202304205, 2023, ISSN: 0044-8249.

81.

Surface Rearrangement and Evaporation Kinetics of Supported Gold Nanoparticle Catalysts

James P. Horwath, Colin Lehman-Chong, Aleksandra Vojvodic, Eric A. Stach

In: ACS Nano, vol. 17, iss. 9, pp. 8098-8107, 2023.

80.

Ni Ingress and Egress in SrTiO₃ Single Crystals of Different Facets

Bader Alayyoub, Tianyu Cao, Ohhun Kwon, John Vohs, Raymond Gorte, Aleksandra Vojvodic

In: The Journal of Physical Chemistry C, vol. 127, iss. 6, pp. 2875-2884, 2023.

2022

79.

P-type ohmic contacts of MBenes with MoS₂ for nanodevices and logic circuits

Pengfei Hou, Jingyi Liu, Di Jin1, Yumiao Tian, Xiaochun Liu, Yu Xie, Fei Du, Yury Gogotsi, Aleksandra Vojvodic and, Xing Meng

In: 2D Materials, vol. 9, no. 4, 2022.

78.

Providing Atomistic Insights into the Dissolution of Rutile Oxides in Electrocatalytic Water Splitting

Abhinav S Raman, Aleksandra Vojvodic

In: The Journal of Physical Chemistry C, vol. 126, no. 2, pp. 922–932, 2022.

2021

77.

The Effect of Fe Dopant Location in Co(Fe)OOHₓ Nanoparticles for the Oxygen Evolution Reaction

Zhaozong Sun, Anthony Curto, Jonathan Rodríguez-Fernández, Zegao Wang, Ayush Parikh, Jakob Fester, Mingdong Dong, Aleksandra Vojvodic, Jeppe Lauritsen

In: ACS Nano, vol. 15, iss. 11, pp. 18226-18236, 2021.

76.

Insights into Proton Recombination in Ceramic Proton Conducting Electrodes

Jian Chang, Colin Lehman, John M Vohs, Raymond J Gorte, Aleksandra Vojvodic, Kunli Yang, Steven McIntosh

In: Journal of The Electrochemical Society, vol. 168, no. 4, pp. 044522, 2021.

2020

75.

2H-MoS₂ on Mo₂CTₓ MXene Nanohybrid for Efficient and Durable Electrocatalytic Hydrogen Evolution

Kang Rui Garrick Lim, Albertus D Handoko, Luke R Johnson, Xing Meng, Ming Lin, Gomathy Sandhya Subramanian, Babak Anasori, Yury Gogotsi, Aleksandra Vojvodic, Zhi Wei Seh

In: ACS Nano, vol. 14, iss. 11, pp. 16140-16155, 2020.

74.

Modeling exsolution of Pt from ATiO₃ perovskites (A=Ca/Sr/Ba) using first-principles methods

Abhinav S. Raman, Aleksandra Vojvodic

In: Chemistry of Materials, vol. 32, iss. 22, pp. 9642-9649, 2020.

73.

Role of Undercoordinated Sites for the Catalysis in Confined Spaces Formed by Two-Dimensional Material Overlayers

Liang Zhang, May L. Ng, Aleksandra Vojvodic

In: The Journal of Physical Chemistry Letters, vol. 11, iss. 21, pp. 9400-9407, 2020.

72.

Using nature’s blueprint to expand catalysis with Earth-abundant metals

Morris R Bullock, Jingguang G Chen, Laura Gagliardi, Paul J Chirik, Omar K Farha, Christopher H Hendon, Christopher W Jones, John A Keith, Jerzy Klosin, Shelley D Minteer, others

In: Science, vol. 369, iss. 6505, 2020.

71.

Bioinspiration in light harvesting and catalysis

Andrew H Proppe, Yuguang C Li, Alán Aspuru-Guzik, Curtis P Berlinguette, Christopher J Chang, Richard Cogdell, Abigail G Doyle, Johannes Flick, Nathaniel M Gabor, Rienk van Grondelle, others

In: Nature Reviews Materials, vol. 5, pp. 828-846, 2020.

70.

Reviving Inert Oxides for Electrochemical Water Splitting by Subsurface Engineering

Liang Zhang, Abhinav S. Raman, Aleksandra Vojvodic

In: Chemistry of Materials, vol. 32, no. 13, pp. 5569–5578, 2020.

69.

Surface stability of perovskite oxides under OER operating conditions: A first principles approach

Abhinav S Raman, Roshan Patel, Aleksandra Vojvodic

In: Faraday Discussions, vol. 229, pp. 75-88, 2020.

68.

Computational Screening of 2D Ordered Double Transition Metal Carbides (MXenes) as Electrocatalysts for Hydrogen Evolution Reaction

Di Jin, Luke R Johnson, Abhinav S. Raman, Xing Ming, Yu Gao, Fei Du, Yingjin Wei, Gang Chen, Aleksandra Vojvodic, Yury Gogotsi, others

In: The Journal of Physical Chemistry C, vol. 124, iss. 19, pp. 10584-10592, 2020.

67.

MXene Materials for the Electrochemical Nitrogen Reduction—Functionalized or Not?

Luke R Johnson, Sudiksha Sridhar, Liang Zhang, Kurt D Fredrickson, Abhinav S Raman, Joonbaek Jang, Connor Leach, Ashwin Padmanabhan, Christopher C Price, Nathan C Frey, others

In: ACS Catalysis, vol. 10, no. 1, pp. 253–264, 2020.

2019

66.

Anisotropic iron-doping patterns in two-dimensional cobalt oxide nanoislands on Au(111)

Anthony Curto, Zhaozong Sun, Jonathan Rodríguez-Fernández, Liang Zhang, Ayush Parikh, Ting Tan, Jeppe V. Lauritsen, Aleksandra Vojvodic

In: Nano Research, vol. 12, pp. 2364–2372, 2019.

65.

Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)

Jonathan Rodriguez-Fernãndez, Zhaozong Sun, Liang Zhang, Ting Tan, Anthony Curto, Jakob Fester, Aleksandra Vojvodic, Jeppe V Lauritsen

In: The Journal of Chemical Physics, vol. 150, no. 4, pp. 041731, 2019.

64.

Enhancing Oxygen Exchange Activity by Tailoring Perovskite Surfaces

Yuan Cheng, Abhinav S Raman, Julian M Paige, Liang Zhang, Danyi Sun, Mavis U Chen, Aleksandra Vojvodic, Raymond J Gorte, John M Vohs

In: The Journal of Physical Chemistry Letters, 2019.

63.

Chemistry and Catalysis of MXenes

Luke R Johnson, Aleksandra Vojvodic

In: 2D Metal Carbides and Nitrides (MXenes), Chapter Chemistry and Catalysis of MXenes, pp. 445–456, Springer, 2019.

2018

62.

Toward an atomistic understanding of solid-state electrochemical interfaces for energy storage

Veronica Augustyn, Matthew T McDowell, Aleksandra Vojvodic

In: Joule, vol. 2, no. 11, pp. 2189–2193, 2018.

61.

Energy Trends in Adsorption at Surfaces

Abhinav S Raman, Aleksandra Vojvodic

In: Chapter Energy Trends in Adsorption at Surfaces, pp. 1-20, Springer International Publishing, Handbook of Materials Modeling: Applications: Current and Emerging Materials, 2018.

60.

Activation of ultrathin SrTiO₃ with subsurface SrRuO₃ for the oxygen evolution reaction

AR Akbashev, L Zhang, JT Mefford, J Park, B Butz, H Luftman, WC Chueh, A Vojvodic

In: Energy & Environmental Science, vol. 11, pp. 1762-1769, 2018.

59.

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

Aayush R Singh, Joseph H Montoya, Brian A Rohr, Charlie Tsai, Aleksandra Vojvodic, Jens K Nørskov

In: ACS Catalysis, vol. 8, no. 5, pp. 4017–4024, 2018.

58.

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides

Joseph H Montoya, Andrew D Doyle, Jens K Nørskov, Aleksandra Vojvodic

In: Physical Chemistry Chemical Physics, vol. 20, no. 5, pp. 3813–3818, 2018.

2017

57.

Tuning the Basal Plane Functionalization of Two-Dimensional Metal Carbides (MXenes) To Control Hydrogen Evolution Activity

Albertus D Handoko, Kurt D Fredrickson, Babak Anasori, Kurt W Convey, Luke R Johnson, Yury Gogotsi, Aleksandra Vojvodic, Zhi Wei Seh

In: ACS Applied Energy Materials, vol. 1, no. 1, pp. 173–180, 2017.

56.

Comparative analysis of cobalt oxide nanoisland stability and edge structures on three related noble metal surfaces: Au (111), Pt (111) and Ag (111)

Jakob Fester, Michal Bajdich, Alex S Walton, Zhaozong Sun, Philipp N Plessow, Aleksandra Vojvodic, Jeppe V Lauritsen

In: Topics in Catalysis, vol. 60, no. 6-7, pp. 503–512, 2017.

55.

Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides

Andrew D Doyle, Michal Bajdich, Aleksandra Vojvodic

In: Catalysis Letters, vol. 147, no. 6, pp. 1533–1539, 2017.

54.

Equilibrium oxygen storage capacity of ultrathin CeO 2-δ depends non-monotonically on large biaxial strain

Chirranjeevi Balaji Gopal, Max García-Melchor, Sang Chul Lee, Yezhou Shi, Andrey Shavorskiy, Matteo Monti, Zixuan Guan, Robert Sinclair, Hendrik Bluhm, Aleksandra Vojvodic, others

In: Nature communications, vol. 8, pp. 15360, 2017.

53.

Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands

J Fester, M García-Melchor, AS Walton, Michal Bajdich, Zheshen Li, L Lammich, Aleksandra Vojvodic, JV Lauritsen

In: Nature communications, vol. 8, pp. 14169, 2017.

2016

52.

Materials for solar fuels and chemicals

Joseph H Montoya, Linsey C Seitz, Pongkarn Chakthranont, Aleksandra Vojvodic, Thomas F Jaramillo, Jens K Nørskov

In: Nature materials, vol. 16, no. 1, pp. 70, 2016.

51.

Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti₂C and Mo₂C MXenes

Kurt D Fredrickson, Babak Anasori, Zhi Wei Seh, Yury Gogotsi, Aleksandra Vojvodic

In: The Journal of Physical Chemistry C, vol. 120, no. 50, pp. 28432–28440, 2016.

50.

Two-dimensional materials as catalysts for energy conversion

Samira Siahrostami, Charlie Tsai, Mohammadreza Karamad, Ralph Koitz, Max García-Melchor, Michal Bajdich, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K Nørskov, Felix Studt

In: Catalysis Letters, vol. 146, no. 10, pp. 1917–1921, 2016.

49.

Water dissociative adsorption on NiO (111): energetics and structure of the hydroxylated surface

Wei Zhao, Michal Bajdich, Spencer Carey, Aleksandra Vojvodic, Jens K Nørskov, Charles T Campbell

In: ACS Catalysis, vol. 6, no. 11, pp. 7377–7384, 2016.

48.

A highly active and stable IrOₓ/SrIrO₃ catalyst for the oxygen evolution reaction

Linsey C Seitz, Colin F Dickens, Kazunori Nishio, Yasuyuki Hikita, Joseph Montoya, Andrew Doyle, Charlotte Kirk, Aleksandra Vojvodic, Harold Y Hwang, Jens K Norskov, others

In: Science, vol. 353, no. 6303, pp. 1011–1014, 2016.

47.

Two-dimensional molybdenum carbide (MXene) as an efficient electrocatalyst for hydrogen evolution

Zhi Wei Seh, Kurt D Fredrickson, Babak Anasori, Jakob Kibsgaard, Alaina L Strickler, Maria R Lukatskaya, Yury Gogotsi, Thomas F Jaramillo, Aleksandra Vojvodic

In: ACS Energy Letters, vol. 1, no. 3, pp. 589–594, 2016.

46.

Trends in the thermodynamic stability of ultrathin supported oxide films

Philipp N Plessow, Michal Bajdich, Joshua Greene, Aleksandra Vojvodic, Frank Abild-Pedersen

In: The Journal of Physical Chemistry C, vol. 120, no. 19, pp. 10351–10360, 2016.

45.

Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation

Max García-Melchor, Laia Vilella, N'uria López, Aleksandra Vojvodic

In: ChemCatChem, vol. 8, no. 10, pp. 1792–1798, 2016.

44.

Gold-supported cerium-doped NiOₓ catalysts for water oxidation

Jia Wei Desmond Ng, Max García-Melchor, Michal Bajdich, Pongkarn Chakthranont, Charlotte Kirk, Aleksandra Vojvodic, Thomas F Jaramillo

In: Nature Energy, vol. 1, no. 5, pp. 16053, 2016.

43.

Homogeneously dispersed multimetal oxygen-evolving catalysts

Bo Zhang, Xueli Zheng, Oleksandr Voznyy, Riccardo Comin, Michal Bajdich, Max García-Melchor, Lili Han, Jixian Xu, Min Liu, Lirong Zheng, others

In: Science, vol. 352, no. 6283, pp. 333–337, 2016.

2015

42.

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Andrew J Medford, Aleksandra Vojvodic, Jens S Hummelshøj, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, Jens K Nørskov

In: Journal of Catalysis, vol. 328, pp. 36–42, 2015.

41.

Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides

Elton JG Santos, Jens K Nørskov, A Vojvodic

In: The Journal of Physical Chemistry C, vol. 119, no. 31, pp. 17662–17666, 2015.

40.

Enhancing catalytic CO oxidation over Co₃O₄ nanowires by substituting Co₂⁺ with Cu₂⁺

Minjie Zhou, Lili Cai, Michal Bajdich, Max García-Melchor, Hong Li, Jiajun He, Jennifer Wilcox, Weidong Wu, Aleksandra Vojvodic, Xiaolin Zheng

In: ACS Catalysis, vol. 5, no. 8, pp. 4485–4491, 2015.

39.

The challenge of electrochemical ammonia synthesis: A new perspective on the role of nitrogen scaling relations

Joseph H Montoya, Charlie Tsai, Aleksandra Vojvodic, Jens K Nørskov

In: ChemSusChem, vol. 8, no. 13, pp. 2180–2186, 2015.

38.

New design paradigm for heterogeneous catalysts

Aleksandra Vojvodic, Jens K Nørskov

In: National Science Review, vol. 2, no. 2, pp. 140–143, 2015.

37.

Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: a computational screening approach

Mohnish Pandey, Aleksandra Vojvodic, Kristian S Thygesen, Karsten W Jacobsen

In: The journal of physical chemistry letters, vol. 6, no. 9, pp. 1577–1585, 2015.

36.

Surface energetics of alkaline-earth metal oxides: Trends in stability and adsorption of small molecules

Michal Bajdich, Jens K Nørskov, Aleksandra Vojvodic

In: Physical Review B, vol. 91, no. 15, pp. 155401, 2015.

35.

Interface controlled oxidation states in layered cobalt oxide nanoislands on gold

Alex S Walton, Jakob Fester, Michal Bajdich, Mohammad A Arman, Jacek Osiecki, Jan Knudsen, Aleksandra Vojvodic, Jeppe V Lauritsen

In: Acs Nano, vol. 9, no. 3, pp. 2445–2453, 2015.

34.

Improving oxygen electrochemistry through nanoscopic confinement

Andrew D Doyle, Joseph H Montoya, Aleksandra Vojvodic

In: ChemCatChem, vol. 7, no. 5, pp. 738–742, 2015.

2014

33.

Influence of adsorbed water on the oxygen evolution reaction on oxides

Samira Siahrostami, Aleksandra Vojvodic

In: The Journal of Physical Chemistry C, vol. 119, no. 2, pp. 1032–1037, 2014.

32.

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

Joseph H Montoya, Monica Garcia-Mota, Jens K Nørskov, Aleksandra Vojvodic

In: Physical Chemistry Chemical Physics, vol. 17, no. 4, pp. 2634–2640, 2014.

31.

Inherent enhancement of electronic emission from hexaboride heterostructure

Johannes Voss, Aleksandra Vojvodic, Sharon H Chou, Roger T Howe, Frank Abild-Pedersen

In: Physical Review Applied, vol. 2, no. 2, pp. 024004, 2014.

30.

Assessing the reliability of calculated catalytic ammonia synthesis rates

Andrew J Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W Jacobsen, Thomas Bligaard, Jens K Nørskov

In: Science, vol. 345, no. 6193, pp. 197–200, 2014.

29.

DFT study of atomically-modified alkali-earth metal oxide films on tungsten

Sharon H Chou, Johannes Voss, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen

In: The Journal of Physical Chemistry C, vol. 118, no. 21, pp. 11303–11309, 2014.

28.

Exploring the limits: A low-pressure, low-temperature Haber--Bosch process

Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, T Bligaard, JK Nørskov

In: Chemical Physics Letters, vol. 598, pp. 108–112, 2014.

27.

Effects of d-band shape on the surface reactivity of transition-metal alloys

Hongliang Xin, Aleksandra Vojvodic, Johannes Voss, Jens K Nørskov, Frank Abild-Pedersen

In: Physical Review B, vol. 89, no. 11, pp. 115114, 2014.

26.

Electronic structure effects in transition metal surface chemistry

A Vojvodic, JK Nørskov, F Abild-Pedersen

In: Topics in Catalysis, vol. 57, no. 1-4, pp. 25–32, 2014.

2013

25.

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water

Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K Nørskov, Alexis T Bell

In: Journal of the American chemical Society, vol. 135, no. 36, pp. 13521–13530, 2013.

24.

Stability of Pt-modified Cu (111) in the presence of oxygen and its implication on the overall electronic structure

Henrik Öberg, Toyli Anniyev, Aleksandra Vojvodic, Sarp Kaya, Hirohito Ogasawara, Daniel Friebel, Daniel J Miller, Dennis Nordlund, Uwe Bergmann, Mathias P Ljungberg, others

In: The Journal of Physical Chemistry C, vol. 117, no. 32, pp. 16371–16380, 2013.

23.

Thermionic current densities from first principles

Johannes Voss, Aleksandra Vojvodic, Sharon H Chou, Roger T Howe, Igor Bargatin, Frank Abild-Pedersen

In: The Journal of chemical physics, vol. 138, no. 20, pp. 204701, 2013.

22.

Brønsted--Evans--Polanyi relationship for transition metal carbide and transition metal oxide surfaces

Francesc Viñes, Aleksandra Vojvodic, Frank Abild-Pedersen, Francesc Illas

In: The Journal of Physical Chemistry C, vol. 117, no. 8, pp. 4168–4171, 2013.

2012

21.

Electronic origin of the surface reactivity of transition-metal-doped TiO₂ (110)

Mónica García-Mota, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K Nørskov

In: The Journal of Physical Chemistry C, vol. 117, no. 1, pp. 460–465, 2012.

20.

An orbital-overlap model for minimal work functions of cesiated metal surfaces

Sharon H Chou, Johannes Voss, Igor Bargatin, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen

In: Journal of Physics: Condensed Matter, vol. 24, no. 44, pp. 445007, 2012.

19.

Importance of correlation in determining electrocatalytic oxygen evolution activity on cobalt oxides

Mónica García-Mota, Michal Bajdich, Venkatasubramanian Viswanathan, Aleksandra Vojvodic, Alexis T Bell, Jens K Nørskov

In: The Journal of Physical Chemistry C, vol. 116, no. 39, pp. 21077–21082, 2012.

18.

Elementary steps of syngas reactions on Mo₂C (0 0 1): Adsorption thermochemistry and bond dissociation

Andrew J Medford, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Jens K Nørskov

In: Journal of catalysis, vol. 290, pp. 108–117, 2012.

17.

Steam reforming on transition-metal carbides from density-functional theory

Aleksandra Vojvodic

In: Catalysis letters, vol. 142, no. 6, pp. 728–735, 2012.

2011

16.

Optimizing perovskites for the water-splitting reaction

Aleksandra Vojvodic, Jens K Nørskov

In: Science, vol. 334, no. 6061, pp. 1355–1356, 2011.

15.

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

Alvaro Valdes, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdottir, Heine A Hansen, Hannes Jonsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C Man, others

In: Physical Chemistry Chemical Physics, vol. 14, no. 1, pp. 49–70, 2011.

14.

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO₂ (110) by Transition-Metal Substitution

Mónica García-Mota, Aleksandra Vojvodic, Horia Metiu, Isabela C Man, Hai-Yan Su, Jan Rossmeisl, Jens K Nørskov

In: ChemCatChem, vol. 3, no. 10, pp. 1607–1611, 2011.

13.

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

Aleksandra Vojvodic, F Calle-Vallejo, Wei Guo, Shengguang Wang, Anja Toftelund, Felix Studt, Jose Ignacio Martinez, Juan Shen, Isabela Costinela Man, Jan Rossmeisl, T. Bligaard, J. K. Norskov

In: The Journal of chemical physics, vol. 134, no. 24, pp. 244509, 2011.

2010

12.

Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

Aleksandra Vojvodic, Carlo Ruberto, Bengt I Lundqvist

In: Journal of Physics: Condensed Matter, vol. 22, no. 37, pp. 375504, 2010.

11.

Trends in bulk electron-structural features of rocksalt early transition-metal carbides

Aleksandra Vojvodic, Carlo Ruberto

In: Journal of Physics: Condensed Matter, vol. 22, no. 37, pp. 375501, 2010.

10.

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

Svetla D Chakarova-Käck, Aleksandra Vojvodic, Jesper Kleis, Per Hyldgaard, Elsebeth Schröder

In: New Journal of Physics, vol. 12, no. 1, pp. 013017, 2010.

2009

9.

Magnetic edge states in MoS₂ characterized using density-functional theory

Aleksandra Vojvodic, Berit Hinnemann, Jens K Nørskov

In: Physical Review B, vol. 80, no. 12, pp. 125416, 2009.

8.

From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto, Bengt I Lundqvist

In: Physical review letters, vol. 103, no. 14, pp. 146103, 2009.

7.

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

Jens Strabo Hummelshøj, DD Landis, Johannes Voss, Tao Jiang, Adem Tekin, N Bork, M Dułak, Jens Jørgen Mortensen, L Adamska, J Andersin, others

In: The Journal of chemical physics, vol. 131, no. 1, pp. 014101, 2009.

2008

6.

Coarse-grained model for growth of α-and k-Al₂O₃ on TiC and TiN (111): thin alumina films from density-functional calculations

Jochen Rohrer, A Vojvodic, C Ruberto, P Hyldgaard

In: Journal of Physics: Conference Series, pp. 082010, IOP Publishing 2008.

2007

5.

TEM and DFT investigation of CVD TiN/κ-Al₂O₃ multilayer coatings

Sead Canovic, Sakari Ruppi, Jochen Rohrer, Aleksandra Vojvodic, Carlo Ruberto, Per Hyldgaard, Mats Halvarsson

In: Surface and Coatings Technology, vol. 202, no. 3, pp. 522–531, 2007.

4.

Nature of versatile chemisorption on TiC (111) and TiN (111) surfaces

Carlo Ruberto, Aleksandra Vojvodic, Bengt I Lundqvist

In: Solid state communications, vol. 141, no. 1, pp. 48–52, 2007.

2006

3.

Trends in atomic adsorption on titanium carbide and nitride

Aleksandra Vojvodic, Carlo Ruberto, Bengt I Lundqvist

In: Surface science, vol. 600, no. 18, pp. 3619–3623, 2006.

2.

Nature of chemisorption on titanium carbide and nitride

Carlo Ruberto, Aleksandra Vojvodic, Bengt I Lundqvist

In: Surface science, vol. 600, no. 8, pp. 1612–1618, 2006.

2005

1.

Zener tunneling between Wannier--Stark levels in GaAs/AlGaAs superlattices

A Vojvodic, Anders Blom, Zhongshui Ma, Y Shimada, K Hirakawa, Koung-An Chao

In: Solid state communications, vol. 136, no. 11-12, pp. 580–584, 2005.