Results 41 to 50 of about 75,155 (342)

Assessment of atomic charge models for gas-phase computations on polypeptides [PDF]

, 2012
The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical ...
De Proft, Frank, Geerlings, Paul, Pauwels, Ewald, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +5 more
core   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Enhancing Potential of Trimethylamine Oxide on Atmospheric Particle Formation

Atmosphere, 2019
The role of an oxidation product of trimethylamine, trimethylamine oxide, in atmospheric particle formation is studied using quantum chemical methods and cluster formation simulations.
Nanna Myllys, Tuomo Ponkkonen, Sabrina Chee, James Smith   +3 more
doaj   +1 more source

Non-Gaussian statistics of electrostatic fluctuations of hydration shells

, 2011
We report the statistics of electric field fluctuations produced by SPC/E water inside a Kihara solute given as a hard-sphere core with a Lennard-Jones layer at its surface.
Allan D. Friesen, Blinc R., Böttcher C. J. F., Dmitry V. Matyushov, Fröhlich H., Hansen J. P., Landau L. D., Landau L. D.   +7 more
core   +1 more source

Infrared activity of hydrogen molecules trapped in Si [PDF]

, 2003
The rovibrational-translational states of a hydrogen molecule moving in a cage site in Si, when subjected to an electrical field arising from its surroundings, are investigated.
A. Mainwood, A.M. Stoneham, B. Clerjaud, B. Hourahine, B. Hourahine, C.G. Van de Walle, E.E. Chen, E.E. Chen, E.E. Chen, E.U. Condon, E.V. Lavrov, I. Vasiliev, J.D. Poll, J.K. Nørskov, J.W. Corbett, N. Bras, R. Jones, R.E. Pritchard, R.E. Pritchard, S.K. Estreicher, V.P. Markevich, W. Beall Fowler   +21 more
core   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Quantum physical analysis of caffeine and nicotine in CCL4 and DMSO solvent using density functional theory

Scientific Reports
This work used the 6-311++G(d, p) basis set in the DFT/B3LYP and DFT/CAM-B3LYP technique to build the molecular structures of the nicotine and caffeine molecules.
Manoj Sah, Raju Chaudhary, Suresh Kumar Sahani, Kameshwar Sahani, Binay Kumar Pandey, Digvijay Pandey, Mesfin Esayas Lelisho   +6 more
doaj   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

Theoretical Study of Thermal Cracking For Acenaphthylene Molecule

مجلة بغداد للعلوم, 2013
Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies.
Baghdad Science Journal
doaj   +1 more source

Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

, 2011
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation.
Alfè, Allwardt, Ashbrook, B. Guillot, Bachelet, Bader, Becke, Benoit, Car, Charpentier, Clark, Clark, Courtial, de Koker, de Koker, Dirken, Guillot, Hawthorne, Heaton, Hohenberg, Hudon, Hutter, Ispas, Karki, Karki, Kleinman, Knoche, Kohn, Lee, Lee, Lee, Lee, Lee, Lee, Lee, Levien, Liu, Marzari, Mulliken, Mysen, N. Sator, Neuville, R. Vuilleumier, Resta, Rotenberg, Saksaengwijit, Saksaengwijit, Sarnthein, Silvestrelli, Silvestrelli, Silvestrelli, Stebbins, Stebbins, Stixrude, Taniguchi, Troullier, Vanderbilt, Vermillion, Vuilleumier, Wan, Wannier, Wu, Wu   +62 more
core   +1 more source