Tiago J. Goncalves

basf se, carl-bosch-str. 38, 67056 ludwigshafen, germany

9H指数

27论文数

389被引数

收录论文 16

发表时间

From global optimization to transition state search: an automated workflow for surface reaction barriers 从全局优化到过渡态搜索：表面反应势垒的自动化工作流

npj Computational Materials

IF11.9

2026-09-04

OAAI

Hyunwook Jung; Emanuel Colombi Manzi; Tiago J. Goncalves; Vanessa J. Bukas; Sandip De; Johannes T. Margraf; Karsten Reuter; Hendrik H. Heenen

Copper Gallium Aluminum Mixed Metal Oxides as Alternative Catalyst Candidates for Efficient Conversion of Carbon Dioxide to Methanol and Dimethyl Ether 铜镓铝混合金属氧化物作为二氧化碳高效转化为甲醇和二甲醚的替代催化剂候选材料

ACS Catalysis

IF13.1

2025-10-30

PREAI

Sebastian Weber; Edvin Fako; Tiago J. Goncalves; Sandip De; Chiara Boscagli; Matthias Müller; Shuang Han; Ivana Jevtovikj; Robert Baumgarten; Michael Geske; Raoul Naumann d’Alnoncourt; Sheena Agarwal; Mohammad Khatamirad; Ansgar Schäfer; Frank Rosowski; Elias Frei; Stephan A. Schunk

MLIPX: machine-learned interatomic potential eXploration MLIPX：机器学习原子间势能探索

JOURNAL OF PHYSICS-CONDENSED MATTER

IF2.6

2025-09-22

PREAI

Zills, Fabian; Agarwal, Sheena; Goncalves, Tiago J.; Gupta, Srishti; Fako, Edvin; Han, Shuang; Mueller, Imke Britta; Holm, Christian; De, Sandip

Computational Discovery of New C─C Coupling Electrocatalysts for CO2 Electroreduction C─C耦合电催化剂在CO2电还原中的计算发现

Small

IF12.1

2025-09-12

PREAI

Roham Dorakhan; Tiago J. Goncalves; Jehad Abed; Pooya Talebi; Claude Coppex; Mohammadreza Karamad; Ehsan Nikbin; Ali Shayesteh Zeraati; Edward H. Sargent; Samira Siahrostami

Tailoring the active sites in Cu-SSZ-13 as a catalyst for the selective catalytic reduction of NH3 to minimize HCHO and HCN emissions 调整Cu-SSZ-13中的活性位点作为选择性催化还原NH3的催化剂，以最大程度地减少HCHO和HCN的排放

Nature Catalysis

IF44.6

2025-08-18

OAAI

Simon Barth; Deniz Zengel; Tiago J. Goncalves; Philipp N. Plessow; Felix Studt; Jan-Dierk Grunwaldt; Maria Casapu

Exploring the Intricacies of Glycerol Hydrodeoxygenation on Copper Surface: A Comprehensive Investigation with the Aid of Machine Learning Force Field

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2025-03-01

PREAI

Gupta, Srishti; Rajan, Ajin; Fako, Edvin; Goncalves, Tiago J.; Mueller, Imke B.; Varghese, Jithin John; Schaefer, Ansgar; De, Sandip

Ligand-modified nanoparticle surfaces influence CO electroreduction selectivity

NATURE COMMUNICATIONS

IF15.7

2024-04-06

OAAI

Shirzadi, Erfan; Jin, Qiu; Zeraati, Ali Shayesteh; Dorakhan, Roham; Goncalves, Tiago J.; Abed, Jehad; Lee, Byoung-Hoon; Rasouli, Armin Sedighian; Wicks, Joshua; Zhang, Jinqiang; Ou, Pengfei; Boureau, Victor; Park, Sungjin; Ni, Weiyan; Lee, Geonhui; Tian, Cong; Meira, Debora Motta; Sinton, David; Siahrostami, Samira; Sargent, Edward H.

Bioinspired multimetal electrocatalyst for selective methane oxidation 用于选择性甲烷氧化的生物启发多金属电催化剂

CHEMICAL ENGINEERING JOURNAL

IF13.2

2023-10-01

PREAI

Al-Attas, Tareq; Khan, M. A.; Goncalves, Tiago J.; Yasri, Nael G.; Roy, Soumyabrata; Zeraati, Ali Shayesteh; Kumar, Pawan; Miller, Kristen A.; Ajayan, Pulickel M.; Gates, Ian D.; Hu, Jinguang; Thangadurai, Venkataraman; Siahrostami, Samira; Kibria, Md Golam

Why copper catalyzes electrochemical reduction of nitrate to ammonia

FARADAY DISCUSSIONS

IF3.1

2023-01-01

OAAI

Karamad, Mohammadreza; Goncalves, Tiago J.; Jimenez-Villegas, Santiago; Gates, Ian D.; Siahrostami, Samira

Two-Dimensional Metal-Organic Frameworks with Unique Oriented Layers for Oxygen Reduction Reaction: Tailoring the Activity through Exposed Crystal Facets

CCS CHEMISTRY

IF9.2

2022-05-01

OAAI

Wang, Yanzhi; Sun, Tu; Mostaghimi, Amir H. B.; Goncalves, Tiago J.; Liang, Zuozhong; Zhou, Yuye; Zhang, Wei; Huang, Zhehao; Ma, Yanhang; Cao, Rui; Siahrostami, Samira; Zheng, Haoquan

Single alloy nanoparticle x-ray imaging during a catalytic reaction

SCIENCE ADVANCES

IF12.5

2021-10-01

OAAI

Kim, Young Yong; Keller, Thomas F.; Goncalves, Tiago J.; Abuin, Manuel; Runge, Henning; Gelisio, Luca; Carnis, Jerome; Vonk, Vedran; Plessow, Philipp N.; Vartaniants, Ivan A.; Stierle, Andreas

Theoretical Study on the NOx Selective Catalytic Reduction on Single-Cu Sites and Bronsted Acid Sites in Cu-SSZ-13

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2021-06-03

PREAI

Goncalves, Tiago J.; Plessow, Philipp N.; Studt, Felix

The role of Pt in α-MoC on the water-gas shift reaction at low temperatures

JOULE

IF35.4

2021-03-01

OAAI

Goncalves, Tiago J.; Siahrostami, Samira