quantum chemical investigation Recently Published Documents

Adsorption of chlorine oxyanions, as water disinfectant by-products, on graphene flakes: a quantum chemical investigation

Surfaces and Interfaces ◽

10.1016/j.surfin.2021.101601 ◽

2021 ◽

pp. 101601

Author(s):

Sara M. Elgengehi ◽

Sabry El-Taher ◽

Khaled E. El-Kelany

Keyword(s):

Quantum Chemical ◽

Chemical Investigation ◽

Graphene Flakes ◽

By Products

A new metal-organic hybrid material: Synthesis, structural, electro-optical properties and quantum chemical investigation

Optical Materials ◽

10.1016/j.optmat.2021.111616 ◽

2021 ◽

Vol 121 ◽

pp. 111616

Author(s):

Vadivel Siva ◽

Anbazhagan Murugan ◽

Abdul samad Shameem ◽

Shunmuganarayanan Athimoolam ◽

Sultan Asath Bahadur

Keyword(s):

Optical Properties ◽

Hybrid Material ◽

Quantum Chemical ◽

Chemical Investigation ◽

Material Synthesis ◽

Organic Hybrid ◽

Metal Organic ◽

Organic Hybrid Material

Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108036 ◽

2021 ◽

pp. 108036

Author(s):

Anthony Fosu ◽

George Baffour Pipim ◽

Richard Tia ◽

Evans Adei

Keyword(s):

Nucleophilic Addition ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation of Perchloric Acid Decomposition Releasing Oxygen

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c04433 ◽

2021 ◽

Author(s):

Tanusree Chatterjee ◽

Stefan T. Thynell

Keyword(s):

Perchloric Acid ◽

Quantum Chemical ◽

Chemical Investigation ◽

Acid Decomposition ◽

Experimental and quantum chemical investigation of bio-fuels/lubricants for its oxidative stability

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117292 ◽

2021 ◽

pp. 117292

Author(s):

Sneha. E ◽

G. V. S. Karthik ◽

Ananthan.D. Thampi ◽

Abhijith krishna ◽

Amjesh Revikumar ◽

...

Keyword(s):

Oxidative Stability ◽

Quantum Chemical ◽

Chemical Investigation ◽

Triple‐Vertex Linkage of (BO 4 )‐Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum‐Chemical Investigation of Sr[B 3 O(SO 4 ) 4 (SO 4 H)]

Angewandte Chemie International Edition ◽

10.1002/anie.202109733 ◽

2021 ◽

Author(s):

Leonard C. Pasqualini ◽

Hubert Huppertz ◽

Minyeong Je ◽

Heechae Choi ◽

Jörn Bruns

Keyword(s):

Crystal Structure ◽

Quantum Chemical ◽

Chemical Investigation ◽

Conformational equilibrium, IR and Raman vibrational spectra of the quercetin molecule in different solvents: A comprehensive quantum-chemical investigation

Chemical Physics Impact ◽

10.1016/j.chphi.2021.100033 ◽

2021 ◽

pp. 100033

Author(s):

Ol'ha O. Brovarets ◽

Dmytro M. Hovorun

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Conformational Equilibrium ◽

Chemical Investigation ◽

Ir And Raman

Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02792-3 ◽

2021 ◽

Vol 140 (7) ◽

Author(s):

Jing Cui ◽

Farhan Siddique ◽

Reed Nieman ◽

Gustavo T. M. Silva ◽

Frank H. Quina ◽

...

Keyword(s):

Excited State ◽

Quantum Chemical ◽

Chemical Investigation ◽

Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation

Journal of Molecular Modeling ◽

10.1007/s00894-021-04812-2 ◽

2021 ◽

Vol 27 (7) ◽

Author(s):

Mina Ghiasi ◽

Parisa Zeinali ◽

Samira Gholami ◽

Mansour Zahedi

Keyword(s):

Quantum Chemical ◽

Cluster Model ◽

Chemical Investigation ◽

Nanoporous Graphene ◽

Graphene Cluster