Results 81 to 90 of about 136,296 (183)

An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations

Molecules, 2018
Geometries, equilibrium dissociation energies (De), and intermolecular stretching, quadratic force constants (kσ) are presented for the complexes B⋯CO2, B⋯N2O, and B⋯CS2, where B is one of the following Lewis bases: CO, HCCH, H2S, HCN, H2O, PH3 ...
Ibon Alkorta, Anthony C. Legon
doaj   +1 more source

Steric hindrance induced low exciton binding energy enables low‐driving‐force organic solar cells

Aggregate
Exciton binding energy (Eb) has been regarded as a critical parameter in charge separation during photovoltaic conversion. Minimizing the Eb of the photovoltaic materials can facilitate the exciton dissociation in low‐driving force organic solar cells ...
Tianyu Hu, Xufan Zheng, Ting Wang, Aziz Saparbaev, Bowen Gao, Jingnan Wu, Jingyi Xiong, Ming Wan, Tingting Cong, Yuda Li, Ergang Wang, Xunchang Wang, Renqiang Yang   +12 more
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Molecular biological research and molecular homologous modeling of Bw.03 subgroup

Zhongguo shuxue zazhi
[Objective] To study the molecular biological mechanism for a case of ABO blood group B subtype, and perform three-dimensional modeling of the mutant enzyme.
WANG Li, KONG Yongkui, JIN Huifang, LIU Xin, XIE Ying, LIU Xue, CHANG Yanli, WANG Yafang, YANG Shumiao, ZHU Di, YANG Qiankun   +10 more
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Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

Frontiers in Chemistry, 2019
We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman, Jelle Vekeman, Noelia Faginas-Lago, Noelia Faginas-Lago, Andrea Lombardi, Andrea Lombardi, Alfredo Sánchez de Merás, Inmaculada García Cuesta, Marzio Rosi   +8 more
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Polaron Crossover in Molecular Solids

, 2004
An analytical variational method is applied to the molecular Holstein Hamiltonian in which the dispersive features of the dimension dependent phonon spectrum are taken into account by a force constant approach.
Das, A. N., Zoli, Marco
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Dynamic Hierarchical Self-Assemble Small Molecule Structure Hexabenzocoronene for the High-Performance Anodes Lithium Ion Storage

Nanoscale Research Letters, 2019
This study examined the characteristics of small molecular structure nano-graphene in a dynamic hierarchical self-assembly and found that graphene is rearranged under its own pressure during dynamic aggregation and water ripples are formed by the d ...
Dawei He, Fuyan Xiao, Zhou Wang, Aolin He, Ruijiang Liu, Guofan Jin   +5 more
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Ligand-Receptor Interactions

, 2008
The formation and dissociation of specific noncovalent interactions between a variety of macromolecules play a crucial role in the function of biological systems.
Alder B J, Alon R, Amit A G, André P, Antosiewicz J, Ashkin A, Atherton A, Atherton A, Balsera M, Beeson C, Bell G I, Bell G I, Berg H C, Berg H C, Bhat T N, Boland T, Bongrand P, Bongrand P, Brady G P, Brooks B R, Brune D, Brunk D K, Böhm H J, Böhm H J, Cantor C R, Capo C, Chesla S E, Chilkoti A, Choquet D, Chu L, Clackson T, Claesson P M, Collins F C, Connelly P R, Creighton T E, Creighton T E, Curtis A S G, Danmer U, Danmer U, Debye P, deLisi C, Dembo M, Dustin M L, Eisenberg D, Eisenberg D, Erlandsson R, Ermak D L, Evans E, Evans E, Evans E A, Evans E A, Evans E A, Evans E A, Evans E A, Eyring H, Eyring H, Fersht A, Florin E L, Gabdouline R R, Garboczi D N, Gilson M K, Goldsmith H L, Grubmüller H, Grutter M G, Hammer D A, Hammer D A, Helm C, Hill T L, Hirschefelder J O, Hoh J H, Honig B, Israelachvili J N, Israelachvili J N, Israelachvili J N, Izrailev S, Jencks W P, Jorgensen W L, Jorgensen W L, Kabat E A, Kaplanski G, Karplus M, Kishino A, Kozack R E, Kramers H A, Kuo S C, Kupfer A, Kwong D, Lawrence M B, Lawrence M B, Leckband D E, Leckband D E, Lee B, Lee C Y, Lee G U, Liebert R B, Lollo B A, London F, Maitland G C, Margenau H, Marston S B, Martorana V, McClay D R, McCloskey M A, Merkel R, Metropolis M, Meyhöfer E, Miyamoto S, Moy V T, Nishizaka T, Northrup S H, Northrup S H, Ooi T, Page M J, Palecek S P, Pangali C, Patel K D, Pauling L, Pierres A, Pierres A, Pierres A, Piper J W, Pratt L R, Richards F F, Richards F M, Rossky P J, Sato M, Schmid-Schöenbein G W, Schoup D, Schreiber G, Schuster P, Schwartz L, Smith S B, Sommerfeld A, Sommerfeld A, Steward M W, Stone S R, Stossel T P, Strick T R, Sturtevant J M, Szabo A, Szabo A, Szczesniak M M, Tees D F, Tha S P, Tsao Y H, Tulip W R, Vajda S, Valentine R C, van der Merwe P A, Vinckier A, von Andrian U H, von Fuchs, von Smoluchowski M, Voss Jr E W, Weast R C, Weber P C, Williams A-F, Winter C C, Wurmser R, Zurkhov S N   +159 more
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Screening of Intermolecular Forces in Adsorbates [PDF]

Acta Physica Polonica A, 1992
The interaction potential of a pair of adsorbed molecules differ from that of the same molecules in free space, because of the response of the substrate. This response does not influence much the short-range repulsive part of the potential; only the long-range attractive part is affected.
openaire   +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  

Instantaneous Pair Theory for High-Frequency Vibrational Energy Relaxation in Fluids

, 1998
Notwithstanding the long and distinguished history of studies of vibrational energy relaxation, exactly how it is that high frequency vibrations manage to relax in a liquid remains somewhat of a mystery.
Adelman S. A., Chesnoy J., Oxtoby D. W., Richard M. Stratt, Ross E. Larsen   +4 more
core   +1 more source