Results 261 to 270 of about 711,746 (306)

Photoinduced hydrogen-bonding dynamics

Journal of Molecular Modeling, 2016
Hydrogen bonding dynamics has received extensive research attention in recent years due to the significant advances in femtolaser spectroscopy experiments and quantum chemistry calculations. Usually, photoexcitation would cause changes in the hydrogen bonding formed through the interaction between hydrogen donor and acceptor molecules on their ground ...
Tian-Shu, Chu, Jinmei, Xu
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Dynamic bond constraints in protein Langevin dynamics

The Journal of Chemical Physics, 2006
Bond constraint algorithms for molecular dynamics typically take, as the target constraint lengths, the values of the equilibrium bond lengths defined in the potential. In Langevin form, the equations of motion are temperature dependent, which gives the average value for the individual bond lengths a temperature dependence. In addition to this, locally
J, Franklin, S, Doniach
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Dynamics of a Bonding Front

Physical Review Letters, 2005
A description of the bonding front propagation between two adhesive plates is proposed. The model relates the velocity of a bonding front to the adhesion energy, with application to wafer direct bonding. Its derivation is based on a competition between the bonding energy and the viscous drag of the air flow in the gap between the two wafers.
F, Rieutord, B, Bataillou, H, Moriceau
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Dynamics of chemical bond: general discussion

Faraday Discussions, 2015
Kunal Dhoke, Martin Zanni, Upendra Harbola, Ravi Kumar Venkatraman, Elangannan Arunan, King-Chuen Lin, Artur Nenov, Jonathan Skelton, R J Dwayne Miller, Jonathan D. Hirst, Vincenzo Aquilanti, John R. Helliwell, Srihari Keshavamurthy, Sai Ramesh, Mike Ashfold, Anuradha Pallipurath, Priyadarshi Roy Chowdhury, Sanghamitra Mukhopadhyay, Jemmis E D, Himani ...
Dhoke, Kunal, Zanni, Martin, Harbola, Upendra, Venkatraman, Ravi Kumar, Arunan, Elangannan, Lin, King-Chuen, Nenov, Artur, Skelton, Jonathan, Miller, Dwayne RJ, Hirst, Jonathan D, Aquilanti, Vincenzo, Helliwell, John R, Keshavamurthy, Srihari, Ramesh, Sai, Ashfold, Mike, Pallipurath, Anuradha, Chowdhury, Priyadarshi Roy, Mukhopadhyay, Sanghamitra, Jemmis, ED, Medhi, Himani, Goswami, Debabrata, Halder, Prasenjit, Junge, Wolfgang, Hariharan, Mahesh, Singh, Santosh Kumar, Umapathy, Siva, Lakshmannam, Adithya, Nielsen, Martin Meedom, Aravamudhan, Sankarampadi, Deckert, Volker, Ghiggino, Kenneth, Tominaga, Keisuke, Edwards, Alison   +32 more
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Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds

Journal of Computational Chemistry, 2013
Charge sensitivity analysis in AMBER force‐field resolution has been used in quest for detectors of hydrogen bonds (HBs). The process of HB formation was investigated on ab initio classical trajectories (B3LYP/6‐31G*) of different nucleobase pairs. Several charge sensitivities, namely: electronegativity, hardness, Fukui function (FF), and polarization ...
Stachowicz-Kuśnierz, Anna, Korchowiec, Jacek   +1 more
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Engineering nanocomposite hydrogels using dynamic bonds

Acta Biomaterialia, 2021
Nanocomposite (NC) hydrogels are promising biomaterials that possess versatile properties and functions for biomedical applications such as drug delivery, biosensor development, imaging and tissue engineering. Different strategies and chemistries have been utilized to define the structure and properties of NC hydrogels.
Cheng-Hsun Lu, Cheng-Hsuan Yu, Yi-Cheun Yeh   +2 more
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Interplay between chalcogen bonds and dynamic covalent bonds

Organic Chemistry Frontiers, 2022
A combination of chalcogen bonds, one type of emerging non-covalent bonding force, and imine bonds, allow the control of the dynamic covalent chemistry with orbital interactions and the reversal of kinetic and thermodynamic selectivity.
Shuaipeng Jia, Hebo Ye, Lei You
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Bond-stability criterion in chain dynamics

Physical Review B, 1996
We investigate the long bond elongation found in the dynamics of the fragmentation of long chains. We discuss the existence of an unstable stationary equilibrium solution that plays the role of a critical seed for the process of fracture. We obtain the critical extensions values for the stability of the chain.
, Oliveira, , Gonzalez
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Bonding and dynamical changes

European Economic Review, 2006
Abstract This theoretical exercise looks at how public expenditures for bonding can change the internal dynamics of an economic system. This new approach allows for a model of growth with institutions. These institutions, called bonding institutions, will put an economic system attracted by a low and stable equilibrium output onto a path of economic ...
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Orientational dynamics of hydrogen-bonded phenol

The Journal of Chemical Physics, 2004
We use femtosecond mid-infrared pump-probe spectroscopy to study the effects of hydrogen bonding on the orientational dynamics of the OD-stretch vibration of phenol-d. We study two samples: phenol-d in chloroform and phenol-d in chloroform to which we added excess acetone.
Rezus, Y.L.A., Madsen, D., Bakker, H.J.
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