Results 161 to 170 of about 3,910,302 (248)

Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry. [PDF]

J Phys Chem B
Madushanka A, Jayathilake C, Premathilaka N, Fernando E, Kraka E.   +4 more
europepmc   +1 more source

Fundamentals of quantum chemistry

, 2004
An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure,
House, J E
core  

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Precise Quantum Chemistry calculations with few Slater Determinants. [PDF]

Nat Commun
Giuliani C, Nys J, Martinazzo R, Carleo G, Rossi R.   +4 more
europepmc   +1 more source

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 more
wiley   +1 more source

Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses

Advanced Materials, EarlyView.
Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami, Yangming Wang, Seigo Souma, Hiroto Nakamura, Akito Sakai, Takumi Osumi, Hang Su, Hikaru Watanabe, Shun'ichiro Kurosawa, Rikuto Oiwa, Daisuke Nishio‐Hamane, Kosuke Nakayama, Takuya Nomoto, Ryotaro Arita, Takafumi Sato, Satoru Nakatsuji   +15 more
wiley   +1 more source

Multiresolution Quantum Chemistry: Nonlinear Response Properties at the Basis Set Limit. [PDF]

J Chem Theory Comput
Hurtado A, Sekino H, Harrison RJ.
europepmc   +1 more source

Implementation of multiconfigurational quantum chemistry methods

IMPLEMENTATION OF MULTICONFIGURATIONAL QUANTUM CHEMISTRY METHODS Implementation of multiconfigurational quantum chemistry methods / Ugandi, Mihkel (Rights reserved) (-
Ugandi, Mihkel
core  

Role of the Recombination Zone in Organic Light‐Emitting Devices

Advanced Materials, EarlyView.
This review summarizes the critical role of the recombination zone in organic light‐emitting diodes (OLEDs). We highlight that broadening the recombination zone in OLEDs based on emissive layers with balanced charge transport and high photoluminescence quantum yields provides a promising route toward achieving both long operational lifetime and high ...
Yungui Li, Karl Leo
wiley   +1 more source

Photochemistry of an Anti-Bredt Olefin through the Lens of Multistate Multireference Quantum Chemistry. [PDF]

J Am Chem Soc
Bezabih MS, Sacchetta F, Blanco-González A, Olivucci M.   +3 more
europepmc   +1 more source