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D

Dennis R. Salahub

2500 university drive nw

74H指数
410论文数
2.8W被引数
收录论文 61
发表时间
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Exploring Quantum Active Learning for Materials Design and Discovery探索量子主动学习在材料设计与发现中的应用
errphys. chem. chem. phys.
IF0
err2026-03-12
err0
PREAI
errMaicon Pierre Lourenço; Hadi Zadeh-Haghighi; Jiří Hostaš; Mosayeb Naseri; Daya Gaur; Christoph Simon; Dennis Salahub
err分享
err收藏
Systematic evaluation of hardware-efficient ansätze for accurate quantum chemistry calculation in hybrid quantum algorithms硬件高效型ansätze在混合量子算法中实现精确量子化学计算的系统性评估
errComputational and Theoretical Chemistry
IF2.8
err2025-10-11
err0
PREAI
errMosayeb Naseri; Gabriela Sanchez Diaz; Dennis R. Salahub; Sergey Gusarov
err分享
err收藏
Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional面向多功能性：一种灵活的广义梯度近似交换泛函
errJournal of Chemical Theory and Computation
IF5.5
err2025-09-26
err0
PREAI
errSankha Ghosh; Amr Oshi; Dennis R. Salahub
err分享
err收藏
ABO3 materials clustering with quantum swap-test algorithmABO₃材料的量子交换测试算法聚类
errComputational Materials Science
IF3.3
err2025-08-07
err0
PREAI
errMosayeb Naseri; Maicon Pierre Lourenço; Viki Kumar Prasad; Rishabh Shukla; Yasna Naseri; Gabriela Sanchez Diaz; Daya Gaur; Sergey Gusarov; D.R. Salahub
err分享
err收藏
Automated Exploration of Heterogeneous Catalysis with a Gas-Solid Nanoreactor
errACS CATALYSIS
IF13.1
err2024-12-05
err0
PREAI
errBai, Jiawei; Liu, Xingchen; Lei, Tingyu; Zhou, Yuwei; Guo, Wenping; Salahub, Dennis R.; Wen, Xiaodong
err分享
err收藏
Substitutional Cu Doping at Ca and Nb Sites in Ba3CaNb2O9 Toward Improved Photoactivity-A First-Principles HSE06 Study在Ba3CaNb2O9的Ca和Nb位上进行Cu取代掺杂以提高光活性-第一性原理HSE06研究
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-05-13
err0
PREAI
errGhosh, Sankha; Garcia, John; Selvakumar, Bhavadharini; Ndubuisi, Amanda; Shankar, Karthik; Thangadurai, Venkataraman; Salahub, Dennis R.
err分享
err收藏
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x=1, 2, 3)
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-03-29
err2
errOAAI
errHerrera, Lizandra Barrios; Lourenco, Maicon Pierre; Hostas, Jiri; Calaminici, Patrizia; Koester, Andreas M.; Tchagang, Alain; Salahub, Dennis R.
err分享
err收藏
Reinforcement learning for in silico determination of adsorbate-substrate structures
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-02-15
err0
PREAI
errLourenco, Maicon Pierre; Hostas, Jiri; Bellinger, Colin; Tchagang, Alain; Salahub, Dennis R.
err分享
err收藏
System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-27
err0
errOAAI
errHu, Xiaojuan; Amin, Kazi S.; Schneider, Markus; Lim, Carmay; Salahub, Dennis; Baldauf, Carsten
err分享
err收藏
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-10
err4
PREAI
errHostas, Jiri; Perez-Becerra, Kevin O.; Calaminici, Patrizia; Barrios-Herrera, Lizandra; Lourenco, Maicon Pierre; Tchagang, Alain; Salahub, Dennis R.; Koster, Andreas M.
err分享
err收藏
QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-15
err7
PREAI
errLourenco, Maicon Pierre; Herrera, Lizandra Barrios; Hostas, Jiri; Calaminici, Patrizia; Koester, Andreas M.; Tchagang, Alain; Salahub, Dennis R.
err分享
err收藏
Multi-functional lead-free Ba2XSbO6 (X = Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study具有直接带隙的多功能无铅Ba2XSbO6 (X = Al，Ga) 双钙钛矿，用于光催化和热电应用: 第一性原理研究
errMATERIALS TODAY COMMUNICATIONS
IF4.5
err2023-06-01
err32
PREAI
errNaseri, Mosayeb; Salahub, Dennis R.; Amirian, Shirin; Shahmohamadi, Hatef; Rashid, Mohammad Abdur; Faraji, Mehrdad; Fatahi, Negin
err分享
err收藏
GAMaterial-A genetic-algorithm software for material design and discovery
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-11-29
err12
PREAI
errLourenco, Maicon Pierre; Hostas, Jiri; Herrera, Lizandra Barrios; Calaminici, Patrizia; Koster, Andreas M.; Tchagang, Alain; Salahub, Dennis R.
err分享
err收藏
Computational investigation of Ba2ZrTiO6 double perovskite for optoelectronic and thermoelectric applications
errJOURNAL OF SOLID STATE CHEMISTRY
IF3.5
err2022-10-01
err21
PREAI
errNaseri, Mosayeb; Salahub, Dennis R.; Amirian, Shirin; Rashid, Mohammad Abdur
err分享
err收藏
Ab initio and group theoretical study of properties of a carbon trimer defect in hexagonal boron nitride
errPHYSICAL REVIEW B
IF3.7
err2022-05-02
err24
errOAAI
errGolami, Omid; Sharman, Kenneth; Ghobadi, Roohollah; Wein, Stephen C.; Zadeh-Haghighi, Hadi; da Rocha, Claudia Gomes; Salahub, Dennis R.; Simon, Christoph
err分享
err收藏
A transformer-based model to predict peptide-HLA class I binding and optimize mutated peptides for vaccine design
errNATURE MACHINE INTELLIGENCE
IF23.9
err2022-03-23
err79
errOAAI
errChu, Yanyi; Zhang, Yan; Wang, Qiankun; Zhang, Lingfeng; Wang, Xuhong; Wang, Yanjing; Salahub, Dennis Russell; Xu, Qin; Wang, Jianmin; Jiang, Xue; Xiong, Yi; Wei, Dong-Qing
err分享
err收藏
XSnS3 (X = Ga, In) monolayer semiconductors as photo-catalysts for water splitting: a first principles study
errJOURNAL OF MATERIALS CHEMISTRY C
IF5.1
err2022-01-01
err14
PREAI
errNaseri, Mosayeb; Salahub, Dennis R.; Vu, Tuan V.; Zakaryae, Haman
err分享
err收藏
XSnS3 (X = Ga, In) monolayer semiconductors as photo-catalysts for water splitting: a first principles study (Jul, 10.1039/d2tc01613c, 2022)
errJOURNAL OF MATERIALS CHEMISTRY C
IF5.1
err2022-01-01
err0
errOAAI
errNaseri, Mosayeb; Salahub, Dennis R.; Vu, Tuan V.; Zakaryae, Haman
err分享
err收藏
Self-Consistent Auxiliary Density Perturbation Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-10-28
err6
PREAI
errDelesma, Francisco A.; Delgado-Venegas, Rogelio, I; Salahub, Dennis R.; del Campo, Jorge M.; Pedroza-Montero, Jesus N.; Calaminici, Patrizia; Koster, Andreas M.
err分享
err收藏
MDA-GCNFTG: identifying miRNA-disease associations based on graph convolutional networks via graph sampling through the feature and topology graphMda-gcnftg: 通过特征和拓扑图的图采样，基于图卷积网络识别miRNA-疾病关联
errBRIEFINGS IN BIOINFORMATICS
IF7.7
err2021-05-03
err48
PREAI
errChu, Yanyi; Wang, Xuhong; Dai, Qiuying; Wang, Yanjing; Wang, Qiankun; Peng, Shaoliang; Wei, Xiaoyong; Qiu, Jingfei; Salahub, Dennis Russell; Xiong, Yi; Wei, Dong-Qing
err分享
err收藏

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暂无研究方向
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