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个人简介
Modelling crystalline solid state materials with applications as catalysts and adsorbents at the atomic scale using quantum chemistry, molecular dynamics and molecular mechanics.
Goals:
Solid state is characterised at the atomic level by uniform strong bonds in all directions. Covalent and ionic contributions to bonding can be studied with theoretical chemistry methods which ultimately explain the properties of matter and suggest how we should synthesise new materials
Specialties: Physical chemistry, Solid state, Computational chemistry, Atomistic forcefields, Quantum chemistry,
Linux Cluster Administration, Fortran, awk/perl Scripting languajes
研究兴趣
论文共 199 篇作者统计合作学者相似作者
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Lu Peng,Bogdan Jurca, Alberto Garcia-Baldovi, Liang Tian,German Sastre,Ana Primo,Vasile Parvulescu,Amarajothi Dhakshinamoorthy,Hermenegildo Garcia
Lu Peng,Bogdan Jurca, Alberto Garcia-Baldovi, Liang Tian,German Sastre,Ana Primo,Vasile Parvulescu,Amarajothi Dhakshinamoorthy,Hermenegildo Garcia
NANOMATERIALSno. 5 (2024)
MICROPOROUS AND MESOPOROUS MATERIALS (2024): 112850-112850
JOURNAL OF THE AMERICAN CHEMICAL SOCIETYno. 9 (2024): 6352-6359
PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 15 (2023): 10759-10768
JOURNAL OF PHYSICAL CHEMISTRY Cno. 22 (2023): 10797-10805
JOURNAL OF PHYSICAL CHEMISTRY Cno. 31 (2023): 15648-15656
AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materialspp.61-80, (2023)
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Yingying Jiao, Liang Tian, Pablo Garcia-Aznar,German Sastre,Yike Li,Jianshe Wang,Zhanhang He,Zhongjun Li,Hermenegildo Garcia
CHEMICAL ENGINEERING JOURNAL (2023): 145248-145248
AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materialspp.411-424, (2023)
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