Results 131 to 140 of about 75,155 (342)

Comparative Computational Study of Frequency Shifts and Infrared Intensity Changes in Model Binary Complexes with Red- and Blue-Shifting Hydrogen Bonds

Molecules
A computational study of X-H···Y binary hydrogen-bonded complexes was undertaken to examine the red- and blue-shifting behavior of three model X-H proton donors interacting with a series of Lewis bases: Y = NH3, NCLi, NCH, NCF, C2H2, BF, CO, N2 and Ne ...
Sean A. C. McDowell
doaj   +1 more source

Chiral Nanohoops as an Efficient Spin Polarization System

Advanced Functional Materials, EarlyView.
Chiral conjugated nanohoops with a central dibenzopentalene unit exhibit 90% spin polarization at low voltage and high conductivity. These properties make them ideal components in molecular spintronics applications. Abstract A central challenge in molecular spintronics is to achieve a high spin polarization at low operating voltages and ambient ...
Anu Gupta, Philipp Seitz, Mathias Hermann, Birgit Esser, Ron Naaman   +4 more
wiley   +1 more source

Molecular Study on Conformational Changes in Trypsin Inhibitors in Multidirectional Electrostatic Fields

Applied Sciences
Proteins undergo a series of conformational changes when affected by the applied electric field, which changes their functions and properties. The conformational changes in proteins in various electric fields are different due to their internal ...
Mingyan Hou, Kai Zheng, Fenghong Chu, Youhua Jiang, Chuankai Yang, Chao Jiang, Liang Xue   +6 more
doaj   +1 more source

Microwave Spectrum, Conformational Equilibria, Intramolecular Hydrogen Bonding, Dipole Moment and Centrifugal Distortion of 3-Hydroxypropanenitrile. [PDF]

, 1985
K.‐M. Marstokk, Harald Møllendal, Aladár Valent, Per‐Erik Werner, Marianne Westdahl, Milan Žemlička   +5 more
openalex   +1 more source

Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights

Advanced Functional Materials, EarlyView.
The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo, Nadine von Coelln, Benedikt Zerulla, Marjan Krstić, Christian Huck, Thomas G. Mayerhöfer, Christoph Krafft, Petra Tegeder, Carsten Rockstuhl, Christof Wöll   +9 more
wiley   +1 more source

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

Results in Chemistry
Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-para-C6H4X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH2, OH, Me, H, Cl, SiH3, CN, NC, NO2.
Reza Ghiasi, Rose Tale, Vahid Daneshdoost   +2 more
doaj   +1 more source

Microwave Spectrum, Dipole Moment, and Intramolecular Hydrogen Bond of 2-Methoxyethanol [PDF]

, 1972
Paul Buckley, Mireille Brochu
openalex   +1 more source

Dual‐Atom Dopants Activated Ruthenium Single‐Atom Alloy Boosting Hydrogen Evolution Electrocatalysis in Proton Exchange Membrane Water Electrolyzer

Advanced Functional Materials, EarlyView.
Ni1‐Bi1 dual‐atom dopants are achieved for activating Ru lattices without blocking noble atoms. This model exhibits an ultralow overpotential of 11.4 mV and superb stability at 10 mA cm−2 toward hydrogen evolution reaction, enabling a proton exchange membrane water electrolyzer that needs only 2.233 V to reach 3.0 A cm−2 and operates stably at 1.0 A cm−
Shuiping Luo, Zhichao Yang, Xinyi Cai, Peiling Hu, Lei Xie, Junhao Qiu, Wen Chen, Tianou He, Yong Li, Tangting Li, Yuehan Li, Hong Zhu, Fenghao Jiang, Ke Liu, Jinliang Zhu, Shao‐Qing Liu, Xian‐Zhu Fu, Jing‐Li Luo   +17 more
wiley   +1 more source

Coherent Control of Nitrogen Nuclear Spins via the VB−${\rm V}_B^-$‐Center in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
This study demonstrates coherent control of 15N nuclear spins coupled to VB−${\text{V}}_{\text{B}}^{-}$ centers in isotope‐enriched hexagonal boron nitride. Selective addressing via spin‐state mixing enables Rabi driving, quantum gates, and coherence times exceeding 10 μs$\umu{\rm s}$.
Adalbert Tibiássy, Charlie J. Patrickson, Thomas Poirier, James H. Edgar, Bruno Lopez‐Rodriguez, Viktor Ivády, Isaac J. Luxmoore   +6 more
wiley   +1 more source

Exploring alkylpyrazine stability across aggregation states: a DFT perspective

Discover Chemistry
Determining the structure and properties of analytes and their ions, such as proton-bound clusters, is crucial for both the theoretical understanding and practical applications of mass spectrometry, ion mobility spectrometry, and other related chemical ...
Manjeet Bhatia
doaj   +1 more source