Computer simulation of materials at atomic level

por Frauenheim, T, Pederson, M R, Deák, P
Publicado 2000

Controllable magnetic correlation between two impurities by spin-orbit coupling in graphene

por Hu, F. M., Kou, Liangzhi, Frauenheim, Thomas
Publicado 2015

Effect of interfacial defects on the electronic properties of MoS(2) based lateral T–H heterophase junctions

por Bahmani, Mohammad, Ghorbani-Asl, Mahdi, Frauenheim, Thomas
Publicado 2021

Carrier Multiplication in Transition Metal Dichalcogenides Beyond Threshold Limit

por Liu, Yuxiang, Frauenheim, Thomas, Yam, ChiYung
Publicado 2022

Ultrafast Laser Pulse Induced Transient Ferrimagnetic State and Spin Relaxation Dynamics in Two-Dimensional Antiferromagnets

por He, Junjie, Li, Shuo, Frauenheim, Thomas, Zhou, Zhaobo
Publicado 2023

Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden Vulnerability

por Tong, Zhen, Pecchia, Alessandro, Yam, ChiYung, Dumitrică, Traian, Frauenheim, Thomas
Publicado 2021

Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials

por Lipp, Vladimir, Tkachenko, Victor, Stransky, Michal, Aradi, Bálint, Frauenheim, Thomas, Ziaja, Beata
Publicado 2022

Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN(3) from ab initio Lattice Dynamics

por Tong, Zhen, Zhang, Yatian, Pecchia, Alessandro, Yam, ChiYung, Zhou, Liujiang, Dumitrică, Traian, Frauenheim, Thomas
Publicado 2023

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

por Hellström, Matti, Jorner, Kjell, Bryngelsson, Maria, Huber, Stefan E., Kullgren, Jolla, Frauenheim, Thomas, Broqvist, Peter
Publicado 2013

Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment

por Gupta, Verena Kristin, Aradi, Bálint, Kweon, Kyoung, Keilbart, Nathan, Goldman, Nir, Frauenheim, Thomas, Kullgren, Jolla
Publicado 2021

Benchmark Data Set of Crystalline Organic Semiconductors

por Zhugayevych, Andriy, Sun, Wenbo, van der Heide, Tammo, Lien-Medrano, Carlos R., Frauenheim, Thomas, Tretiak, Sergei
Publicado 2023

Legionella pneumophila—Virulence Factors and the Possibility of Infection in Dental Practice

por Talapko, Jasminka, Frauenheim, Erwin, Juzbašić, Martina, Tomas, Matej, Matić, Suzana, Jukić, Melita, Samardžić, Marija, Škrlec, Ivana
Publicado 2022

Molecular dynamics study of plasmon-mediated chemical transformations

por Wu, Xiaoyan, van der Heide, Tammo, Wen, Shizheng, Frauenheim, Thomas, Tretiak, Sergei, Yam, ChiYung, Zhang, Yu
Publicado 2023

Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell

por Xu, Ziyao, Zhou, Yi, Yam, Chi Yung, Groß, Lynn, De Sio, Antonietta, Frauenheim, Thomas, Lienau, Christoph, Chen, Guanhua
Publicado 2021

Carrier multiplication in van der Waals layered transition metal dichalcogenides

por Kim, Ji-Hee, Bergren, Matthew R., Park, Jin Cheol, Adhikari, Subash, Lorke, Michael, Frauenheim, Thomas, Choe, Duk-Hyun, Kim, Beom, Choi, Hyunyong, Gregorkiewicz, Tom, Lee, Young Hee
Publicado 2019

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

por Teale, Andrew M., Helgaker, Trygve, Savin, Andreas, Adamo, Carlo, Aradi, Bálint, Arbuznikov, Alexei V., Ayers, Paul W., Baerends, Evert Jan, Barone, Vincenzo, Calaminici, Patrizia, Cancès, Eric, Carter, Emily A., Chattaraj, Pratim Kumar, Chermette, Henry, Ciofini, Ilaria, Crawford, T. Daniel, De Proft, Frank, Dobson, John F., Draxl, Claudia, Frauenheim, Thomas, Fromager, Emmanuel, Fuentealba, Patricio, Gagliardi, Laura, Galli, Giulia, Gao, Jiali, Geerlings, Paul, Gidopoulos, Nikitas, Gill, Peter M. W., Gori-Giorgi, Paola, Görling, Andreas, Gould, Tim, Grimme, Stefan, Gritsenko, Oleg, Jensen, Hans Jørgen Aagaard, Johnson, Erin R., Jones, Robert O., Kaupp, Martin, Köster, Andreas M., Kronik, Leeor, Krylov, Anna I., Kvaal, Simen, Laestadius, Andre, Levy, Mel, Lewin, Mathieu, Liu, Shubin, Loos, Pierre-François, Maitra, Neepa T., Neese, Frank, Perdew, John P., Pernal, Katarzyna, Pernot, Pascal, Piecuch, Piotr, Rebolini, Elisa, Reining, Lucia, Romaniello, Pina, Ruzsinszky, Adrienn, Salahub, Dennis R., Scheffler, Matthias, Schwerdtfeger, Peter, Staroverov, Viktor N., Sun, Jianwei, Tellgren, Erik, Tozer, David J., Trickey, Samuel B., Ullrich, Carsten A., Vela, Alberto, Vignale, Giovanni, Wesolowski, Tomasz A., Xu, Xin, Yang, Weitao
Publicado 2022