Meta-analysis: the molecular organization of non-fullerene acceptors
P Mondelli, G Boschetto, PN Horton, P Tiwana… - Materials …, 2020 - pubs.rsc.org
The rapid development of Non-Fullerene Acceptors (NFAs) for organic solar cells has
recently pushed the Power Conversion Efficiencies (PCE) over the 15% threshold …
recently pushed the Power Conversion Efficiencies (PCE) over the 15% threshold …
Optoelectronic and thermodynamic properties, infrared and Raman spectra of NbO2 and Nb2O5 from DFT formalism
RC Carvalho, MEV Mendonça, MS Tavares… - Journal of Physics and …, 2022 - Elsevier
Abstract All Niobium (Nb)-based materials have been widely investigated in recent decades
due to a series of special applications in the high-tech industry, namely, in the aerospace …
due to a series of special applications in the high-tech industry, namely, in the aerospace …
[图书][B] Quantum chemistry simulation of biological molecules
Nano-biotechnology crosses the boundaries between physics, biochemistry and
bioengineering, and has profound implications for the biomedical engineering industry. This …
bioengineering, and has profound implications for the biomedical engineering industry. This …
Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption …
AA Araújo-Filho, FLR Silva, A Righi, MB da Silva… - Journal of Solid State …, 2017 - Elsevier
Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully
by solid state reaction, and its monoclinic P2 1/m crystal structure and morphology were …
by solid state reaction, and its monoclinic P2 1/m crystal structure and morphology were …
Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation
Recently, photovoltaic solar cells have been revolutionized by adopting ABX3 halide
perovskite materials as photoabsorbers. In the recent past, lead halide perovskites have …
perovskite materials as photoabsorbers. In the recent past, lead halide perovskites have …
Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A= Li, Na, K and Rb): An ab initio study
A Bouhemadou, O Boudrifa, N Guechi… - Computational materials …, 2014 - Elsevier
Ab initio total energy calculations were performed to study in details the structural, elastic,
electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A …
electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A …
Investigating the molecular crystals of L-Alanine, DL-Alanine, β-Alanine, and Alanine hydrogen chloride: Experimental and DFT analysis of structural and …
EWS Caetano, JB Silva, CHV Bruno… - Journal of Molecular …, 2024 - Elsevier
In this study, DFT calculations were employed to assess and contrast the structural,
electronic, and optical characteristics of five alanine crystal forms. The Perdew-Burke …
electronic, and optical characteristics of five alanine crystal forms. The Perdew-Burke …
Intermolecular interactions of cn-716 and acyl-KR-aldehyde dipeptide inhibitors against Zika virus
DMO Campos, KS Bezerra, SC Esmaile… - Physical Chemistry …, 2020 - pubs.rsc.org
The emergent Zika virus (ZIKV) infection has become a threat to global health due to its
association with severe neurological abnormalities, namely Guillain–Barré Syndrome (GBS) …
association with severe neurological abnormalities, namely Guillain–Barré Syndrome (GBS) …
Theoretical and experimental study of the optoelectronic, thermodynamic and vibrational properties of the nanostructure of m-WO3
R Gomes, G de Sousa Pinheiro, EC Serra… - Ceramics …, 2024 - Elsevier
Abstract Tungsten trioxide (WO 3), an n-type semiconductor, has attracted attention due to its
diversity of properties, such as catalytic activity, gas sensing capabilities, photochromic …
diversity of properties, such as catalytic activity, gas sensing capabilities, photochromic …
Antipsychotic haloperidol binding to the human dopamine D3 receptor: Beyond docking through QM/MM refinement toward the design of improved schizophrenia …
As the dopamine D3R receptor is a promising target for schizophrenia treatment, an
improved understanding of the binding of existing antipsychotics to this receptor is crucial for …
improved understanding of the binding of existing antipsychotics to this receptor is crucial for …