Results 211 to 220 of about 190,435 (331)

Probing the Hybrid σ/π‐Holes in sp2‐Hybridized Chalcogen Bond Donors and their Complexes with Ammonia

ChemPhysChem, EarlyView.
A double‐bonded chalcogen bond donor exhibits both a σ‐hole and a π‐hole on the same atom. These unique σ/π‐holes can be tuned based on molecular composition to be directional or semidirectional depending on the donor–acceptor bonding configuration, which differs from the behavior of other electropositive holes.
Kirk A. French, Daniel P. Devore, Thomas L. Ellington, Kevin L. Shuford   +3 more
wiley   +1 more source

Real-Time Wing Deformation Monitoring via Distributed Fiber Bragg Grating and Adaptive Federated Filtering. [PDF]

Sensors (Basel)
Ma Z, Chen X, Wang C, Cui B.
europepmc   +1 more source

Cartesian Coordinate System

, 2016
H. M. Kingston, M. L. Kingston
openalex   +2 more sources

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

ChemPhysChem, EarlyView.
Octahedral distortion parameters in two‐dimensional hybrid organic‐inorganic perovskites, as calculated by Python code, are correlated with electronic and optical properties. Structure, Dresselhaus spin splitting, and anisotropic optical transitions of synthesized chiral and achiral lead bromide perovskites are computationally analyzed. A computational
Md Mehdi Masud, Jarek Viera, Azza Ben‐Akacha, Biwu Ma, David A. Strubbe   +4 more
wiley   +1 more source

GrowCAD: bioinspired mathematical design for additive manufacturing. [PDF]

R Soc Open Sci
Mahmoodi N, Luo GJ, Dyson RJ, Thomas-Seale LEJ.   +3 more
europepmc   +1 more source

Transformation of the Mechanical Properties of Fiber-Reinforced Plastic Tubes from the Cartesian Coordinate System into the Cylindrical Coordinate System for the Application of Bending Models

, 2017
Marco Siegl, Ingo Ehrlich
openalex   +1 more source

Solvent Effects on the Selectivity of Ambimodal Dipolar/Diels–Alder Cycloadditions: A Study Using Explicit Solvation Models

ChemPhysChem, EarlyView.
Post‐transition state bifurcation in the reaction of 2‐aminoacrolein with 1,3‐butadiene is investigated using explicit solvation (up to 45 water molecules). GFN2‐xTB dynamics reveal strong solvent‐size effects on branching to (4 + 2) and (4 + 3) cycloadducts via an ambimodal transition state.
Hayato Matsubuchi, Daiki Hayashi, Daichi Okamoto, Aoi Noguchi, Shoto Nakagawa, Toshiyuki Takayanagi, Tatsuhiro Murakami   +6 more
wiley   +1 more source

Accurate real-time trajectory generation of circular motion using FIR interpolation: a trochoidal milling case study. [PDF]

Int J Adv Manuf Technol
Wilkinson D, Sencer B, Ward R.
europepmc   +1 more source

Atomistic Modeling of Methyl Formate and Glycolaldehyde Formation on Interstellar Dirty Ice Mantles via a “Radical + Ice” Mechanism

ChemPlusChem, EarlyView.
The presence of interstellar complex organic molecules (COMs) has been baffling astrochemists for a long time. Methyl formate and glycolaldehyde are widely detected but their abundances mismatch kinetic astrochemical model predictions. Here, the formation of these two COMs is characterized onto a mixed ice surface, highlighting the importance of ...
Jessica Perrero, Stefano Pantaleone, Piero Ugliengo, Albert Rimola   +3 more
wiley   +1 more source

Improved Data-Driven Collective Variables for Biased Sampling through Iteration on Biased Data. [PDF]

J Phys Chem B
Sasmal S, McCullagh M, Hocky GM.
europepmc   +1 more source