메뉴 건너뛰기




Volumn 116, Issue 29, 2012, Pages 15406-15414

Accurate prediction of hydrocarbon interactions with zeolites utilizing improved exchange-correlation functionals and QM/MM methods: Benchmark calculations of adsorption enthalpies and application to ethene methylation by methanol

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACCURATE PREDICTION; ACTIVATION BARRIERS; ADSORPTION ENTHALPIES; BASIS SETS; BENCHMARK CALCULATIONS; BENCHMARK STUDY; CLUSTER MODELS; CLUSTER SIZES; COMPUTATIONAL EFFORT; COMPUTATIONALLY EFFICIENT; COST-EFFICIENT; DENSITY FUNCTIONALS; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL VALUES; FUNCTIONALS; HEATS OF ADSORPTION; HIGH QUALITY; INTERMOLECULAR INTERACTIONS; LARGE CLUSTERS; LIGHT HYDROCARBON; QM/MM METHOD; SIMULATION OF CHEMICAL REACTIONS; THERMOCHEMICAL PROPERTIES; WAVE FUNCTION THEORY;

EID: 84864258017     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp303321s     Document Type: Article
Times cited : (49)

References (69)
  • 1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.