Dennis R. Salahub
University of Calgary
H-index: 82
North America-Canada
Top articles of Dennis R. Salahub
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields | Journal of Chemical Theory and Computation | Xiaojuan Hu Kazi S Amin Markus Schneider Carmay Lim Dennis Salahub | 2024/2/13 |
Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3) | Journal of Computational Chemistry | Lizandra Barrios Herrera Maicon Pierre Lourenço Jiří Hostaš Patrizia Calaminici Andreas M Köster | 2024 |
Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations | Physical Chemistry Chemical Physics | Mosayeb Naseri Shirin Amirian Mehrdad Faraji Mohammad Abdur Rashid Maicon Pierre Lourenço | 2024 |
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8- x (x = 1, 2, 3). | Journal of Computational Chemistry | MP Lourenço J Hostaš P Calaminici AM Köster A Tchagang | 2024/3/29 |
Radical pair Mechanism as a potential quantum mechanical explanation for superoxide-mediated low-intensity magnetic field effects in biology | Bulletin of the American Physical Society | Rishabh Rishabh Hadi Zadeh-Haghighi Dennis Salahub Christoph Simon | 2024/3/4 |
Reinforcement learning for in silico determination of adsorbate—substrate structures | Journal of Computational Chemistry | Maicon Pierre Lourenço Jiří Hostaš Colin Bellinger Alain Tchagang Dennis R Salahub | 2024/2/15 |
Constant pH molecular dynamics simulations of membrane proteins | Biophysical Journal | Balarama Sridhar Dwadasi Hristina R Zhekova Sergei Y Noskov Dennis R Salahub Peter D Tieleman | 2023/2/10 |
4.3 Paper III: System-specific parameter optimization for non-polarizable and polarizable force fields | Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment | X Hu KS Amin M Schneider C Lim D Salahub | 2023/7/3 |
Reinforcement Learning for Adsorbate–Substrate Modeling in Silico–the Genesis of RLMaterial software | Maicon LOURENÇO Jiri HOSTAS Colin BELLINGER Alain TCHAGANG Dennis SALAHUB | 2023 | |
Multi-functional lead-free Ba2XSbO6 (X= Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study | Materials Today Communications | Mosayeb Naseri Dennis R Salahub Shirin Amirian Hatef Shahmohamadi Mohammad Abdur Rashid | 2023/6/1 |
Compositional and elemental descriptors for perovskite materials | Jiri Hostas Maicon Pierre Lourenço John Garcia Hatef Shahmohamadi Alain Tchagang | 2023/4/21 | |
Active learning for optimum experimental design—insight into perovskite oxides | Canadian Journal of Chemistry | Maicon Pierre Lourenço Alain Tchagang Karthik Shankar Venkataraman Thangadurai Dennis R Salahub | 2023/4/6 |
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2 | The Journal of Chemical Physics | Jiří Hostaš Kevin O Pérez-Becerra Patrizia Calaminici Lizandra Barrios-Herrera Maicon Pierre Lourenço | 2023/11/14 |
GAMaterial—A genetic‐algorithm software for material design and discovery | Journal of Computational Chemistry | Maicon Pierre Lourenço Jiří Hostaš Lizandra Barrios Herrera Patrizia Calaminici Andreas M Köster | 2023/3/15 |
QMLMaterial─ A Quantum Machine Learning Software for Material Design and Discovery | Journal of Chemical Theory and Computation | Maicon Pierre Lourenço Lizandra Barrios Herrera Jiří Hostaš Patrizia Calaminici Andreas M Köster | 2023/8/15 |
and group theoretical study of properties of a carbon trimer defect in hexagonal boron nitride | Physical Review B | Omid Golami Kenneth Sharman Roohollah Ghobadi Stephen C Wein Hadi Zadeh-Haghighi | 2022/5/2 |
Outstanding Reviewers for Physical Chemistry Chemical Physics in 2021 | Phys. Chem. Chem. Phys | Angela Acocella Federico Bianchini Marc de Wergifosse David Dixon Thanh Do | 2021 |
XSnS 3 (X= Ga, In) monolayer semiconductors as photo-catalysts for water splitting: a first principles study | Journal of Materials Chemistry C | Mosayeb Naseri Dennis R Salahub Tuan V Vu Haman Zakaryae | 2022 |
A transformer-based model to predict peptide–HLA class I binding and optimize mutated peptides for vaccine design | Nature Machine Intelligence | Yanyi Chu Yan Zhang Qiankun Wang Lingfeng Zhang Xuhong Wang | 2022/3 |
Computational investigation of Ba2ZrTiO6 double perovskite for optoelectronic and thermoelectric applications | Journal of Solid State Chemistry | Mosayeb Naseri Dennis R Salahub Shirin Amirian Mohammad Abdur Rashid | 2022/10/1 |
