Quantum Mechanics MP2 and CASSCF Study of Coordinate Quasi-Double Bonds in Cobalt(II) Complexes as Single Molecule Magnets. [PDF]
Liu Y+5 more
europepmc +1 more source
Constrained-Variation Method in Molecular Quantum Mechanics. Comparison of Different Approaches [PDF]
Delano P. Chong, Yecheskel Rasiel
openalex +1 more source
Understanding Functional Materials at School
This review outlines strategies for effectively teaching nanoscience in schools, focusing on challenges such as scale comprehension and curriculum integration. Emphasizing inquiry‐based learning and chemistry core concepts, it showcases hands‐on activities, digital tools, and interdisciplinary approaches.
Johannes Claußnitzer, Jürgen Paul
wiley +1 more source
Hyperthermophilic xylanase and thermophilicity analysis by molecular dynamic simulation with quantum mechanics. [PDF]
Boonyapakron K+12 more
europepmc +1 more source
Gated PN Junction in Ambipolar MoS2 for Superior Self‐Powered Photodetection
A high‐quality gated pn junction based on ambipolar molybdenum disulfide (MoS2) is demonstrated by employing a partial‐gate structure and a Pt bottom contact that forms a semi‐van der Waals interface, facilitating efficient hole injection into the channel.
Jaeha Hwang+12 more
wiley +1 more source
Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition. [PDF]
Hanževački M+6 more
europepmc +1 more source
In this work, a reconfigurable T‐CMOS inverter based on vertically stacked MoS2 and WSe2 MOSFETs with a gate‐tunable MoS2 resistor, enabling stable ternary logic, is demonstrated. The T‐CMOS inverter supports electrical switching between ternary and binary modes and is further extended to implement ternary NAND (NMIN) and NOR (NMAX) logic gates ...
Changwook Lee+5 more
wiley +1 more source
Real-space diffusion theory from quantum mechanics using analytic continuation. [PDF]
Sigalotti LDG, Rendón O, Luévano JR.
europepmc +1 more source