Results 1 to 10 of about 304,130 (295)

Accurate quantum-centric simulations of intermolecular interactions [PDF]

Communications Physics
Modelling and simulating non-covalent interactions is challenging, as they are inherently weak, dynamic, and system-specific. Common predictive methods often require trading the accuracy for reducing the otherwise cumbersome computational cost.
Danil Kaliakin, Akhil Shajan, Fangchun Liang, Javier Robledo Moreno, Zhen Li, Abhishek Mitra, Mario Motta, Caleb Johnson, Abdullah Ash Saki, Susanta Das, Iskandar Sitdikov, Antonio Mezzacapo, Kenneth M. Merz Jr   +12 more
doaj   +2 more sources

Structural insights into 3Fe–4S ferredoxins diversity in M. tuberculosis highlighted by a first redox complex with P450

Frontiers in Molecular Biosciences, 2023
Ferredoxins are small iron–sulfur proteins and key players in essential metabolic pathways. Among all types, 3Fe–4S ferredoxins are less studied mostly due to anaerobic requirements.
Andrei Gilep, Andrei Gilep, Tatsiana Varaksa, Sergey Bukhdruker, Anton Kavaleuski, Yury Ryzhykau, Yury Ryzhykau, Sviatlana Smolskaya, Tatsiana Sushko, Kouhei Tsumoto, Kouhei Tsumoto, Irina Grabovec, Ivan Kapranov, Ivan Okhrimenko, Egor Marin, Mikhail Shevtsov, Alexey Mishin, Kirill Kovalev, Alexander Kuklin, Alexander Kuklin, Valentin Gordeliy, Leonid Kaluzhskiy, Oksana Gnedenko, Evgeniy Yablokov, Alexis Ivanov, Valentin Borshchevskiy, Valentin Borshchevskiy, Natallia Strushkevich   +27 more
doaj   +1 more source

Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra

Molecules, 2022
Inspired by the recent cocrystallization and theory of energetic materials, we theoretically investigated the intermolecular vibrational energy transfer process and the non-covalent intermolecular interactions between explosive compounds.
Hai-Chao Ren, Lin-Xiang Ji, Tu-Nan Chen, Xian-Zhen Jia, Rui-Peng Liu, Xiu-Qing Zhang, Dong-Qing Wei, Xiao-Feng Wang, Guang-Fu Ji   +8 more
doaj   +1 more source

Intermolecular and Surface Interactions in Engineering Processes

Engineering, 2021
Interactions involving chemical reagents, solid particles, gas bubbles, liquid droplets, and solid surfaces in complex fluids play a vital role in many engineering processes, such as froth flotation, emulsion and foam formation, adsorption, and fouling ...
Jiawen Zhang, Hongbo Zeng
doaj   +1 more source

1,4-Dibromo-2,5-bis(phenylalkoxy)benzene Derivatives: C–Br...π(arene) Versus C–H...Br and Br...Br Interactions in the Solid State

Crystals, 2021
We have prepared and characterized 1,4-dibromo-2,5-bis(2-phenylethoxy)benzene (1) and 1,4-dibromo-2,5-bis(3-phenylpropoxy)benzene (2). Their single-crystal structures confirm that, at the molecular level, they are similar with the phenylalkoxy chains in ...
Giacomo Manfroni, Alessandro Prescimone, Edwin C. Constable, Catherine E. Housecroft   +3 more
doaj   +1 more source

Manipulating intermolecular interactions for ultralong organic phosphorescence

Aggregate, 2023
Ultralong organic phosphorescence (UOP) materials have received considerable attention in the field of organic optoelectronics due to their long lifetime, high exciton utilization, large Stokes shift, and so on.
Suzhi Cai, Xiaokang Yao, Huili Ma, Huifang Shi, Zhongfu An   +4 more
doaj   +1 more source

Intermolecular Non-Bonded Interactions from Machine Learning Datasets

Molecules, 2023
Accurate determination of intermolecular non-covalent-bonded or non-bonded interactions is the key to potentially useful molecular dynamics simulations of polymer systems.
Jia-An Chen, Sheng D. Chao
doaj   +1 more source

Weak Intermolecular Interactions in a Series of Bioactive Oxazoles

Molecules, 2021
The intermolecular interactions in a series of nine similar 4,5-phenyl-oxazoles were studied on the basis of crystal structures determined by X-ray diffraction. The crystal architectures were analyzed for the importance and hierarchies of different, weak
Anita M. Grześkiewicz, Tomasz Stefański, Maciej Kubicki   +2 more
doaj   +1 more source

Hydration and Intermolecular Interactions in Carboxylic Acids

Конденсированные среды и межфазные границы, 2020
At the moment, the most accurate and reliable information about intermolecular interactions in low-molecular compounds and their polymer analogues can be obtained by means of combined UV, visible, and IR spectroscopy.
Vladimir F. Selemenev, Oleg B Rudakov, Natalya V. Mironenko, Sergey I. Karpov, Victor N. Semenov, Natalya. A. Belanova, Liliia A. Sinyaeva, Anatoly N. Lukin   +7 more
doaj   +1 more source

Shaping interactions between polar molecules with far-off-resonant light [PDF]

, 2011
We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance, and whose ...
D. P. Craig, Mikhail Lemeshko
core   +3 more sources