Affinities of solvated rare earth cations with collectors and mineral interfaces: A density functional theory investigation

- Brown, Joshua J., Page, Alister J.

Orientation of Corannulenes inside Carbon Nanotubes

- Thamwattana, Ngamta, Karton, Amir, Sripaturad, Panyada, Stevens, Kyle, Baowan, Duangkamon

Isolated Pb adstructures on Ge(1 0 0) slabs with variable thickness

- Puchalska, A., Jurczyszyn, L., Radny, M. W.

First-principles thermochemical properties of hexagonal and cubic phase BaMnO3

- Ghose, Krishna K., Bayon, Alicia, Page, Alister J.

Hydrazine Hydrate Intercalated 1T-Dominant MoS2with Superior Ambient Stability for Highly Efficient Electrocatalytic Applications

- Li, Mengyao, Zhou, Zizhen, Yi, Jiabao, Chu, Dewei, Hu, Long, Wang, Shuangyue, Zhou, Yingze, Zhu, Renbo, Chu, Xueze, Vinu, Ajayan, Wan, Tao, Cazorla, Claudio

Theoretical study of the initial stages of Ba growth on Si(100) substrate

- Puchalska, A., Jurczyszyn, L., Racis, A., Radny, M. W.

An experimental and theoretical investigation on the oxidation of co over pd/c derived from the spent pd catalyst

- Palliyarayil, Ansari, Selvarajan, Premkumar, Prakash, Pavan Seethur, Sathish, C. I., Dasireddy, Venkata D. B. C., Vinu, Ajayan, Kumar, Nallaperumal Shunmuga, Sil, Sanchita

Computational defect engineering of d⁰ oxide & oxynitride photocatalysts

- Brown, Joshua J.

Defects Engineering Induced Ultrahigh Magnetization in Rare Earth Element Nd-doped MoS2

- Ding, Xiang, Cui, Xiangyuan, Sohail, Ahmed, Murmu, Peter P., Kennedy, John, Bao, Nina, Ding, Jun, Liu, Rong, Peng, Mingli, Wang, Lan, Chu, Xueze, Vinu, Ajayan, Ringer, Simon P., Yi, Jiabao

Materials design and optimization for next-generation solar cell and light-emitting technologies

- Manzhos, Sergei, Chueh, Chu-Chen, Giorgi, Giacomo, Kubo, Takaya, Saianand, Gopalan, Lüder, Johann, Sonar, Prashant, Ihara, Manabu

Convergence rate analysis of Gaussian belief propagation for Markov networks

- Zhang, Zhaorong, Fu, Munyue

Dechlorination and defluorination capability of sulfidized nanoscale zerovalent iron with suppressed water reactivity

- Cao, Zhen, Xu, Jiang, Li, Hao, Ma, Tianyi, Lou, Liping, Henkelman, Graeme, Xu, Xinhua

Effect of Manganese on the selective catalytic hydrogenation of CO x in the presence of light hydrocarbons over Ni/Al2O3: an experimental and computational study

- Shadravan, Vahid, Bukas, Vanessa J., Stockenhuber, Michael, Gunasooriya, G. T. Kasun Kalhara, Waleson, Jason, Drewery, Matthew, Karibika, Joel, Jones, Jamie, Kennedy, Eric, Adesina, Adesoji, Nørskov, Jens K.

Experimental, computational and thermodynamic studies in perovskites metal oxides for thermochemical fuel production: a review

- Bayon, Alicia, de la Calle, Alberto, Ghose, Krishna Kamol, Page, Alister, McNaughton, Robbie

First-principles investigation of trends in high-temperature thermochemistry of perovskite oxides

- Ghose, Krishna Kamol

Tuning the catalytic preference of ruthenium catalysts for nitrogen reduction by atomic dispersion

- Yu, Bing, Li, Hao, Ma, Tianyi, White, Jai, Donne, Scott, Yi, Jiabao, Xi, Shibo, Fu, Yang, Henkelman, Graeme, Yu, Hai, Chen, Zuliang

Electronics of Ba adsorbed on Ge(001)

- Puchalska, A., Jurczyszyn, L., Koczorowski, W., Czajka, R., Radny, M. W.

Giant spin splitting induced by a symmetry-braking van der Waals interaction

- Szary, Maciej J., Michalewicz, Marek T., Radny, Marian W.

Performance of DFT for C-₆₀ isomerization energies: a noticeable exception to Jacob's ladder

- Karton, Amir, Waite, Simone L., Page, Alister J.

Quantum chemical investigation of the growth and chemistry of graphene

- Mitchell, Izaac