A model for phosphate glass topology considering the modifying ion sub-network.

Authors: Hermansen, Christian¹, Mauro, John C.², Yuanzheng Yue^1,3 yy@bio.aau.dk

Source: Journal of Chemical Physics. 4/20/2014, Vol. 140 Issue 15, p154501-1-154501-8. 8p. 2 Diagrams, 4 Graphs.

Subject Terms: *PHOSPHATE glass, *NONBONDED molecular interactions, *MOLECULAR dynamics, *NUCLEAR magnetic resonance, *CATIONS

Optimisation of data locality in energy calculations for large-scale molecular dynamics simulations.

Authors: Luo, Jinping¹, Liu, Lijun¹

Source: Molecular Simulation. Mar2017, Vol. 43 Issue 4, p284-290. 7p.

Subject Terms: *PRINCIPLE of locality (Physics), *NONBONDED molecular interactions, *MOLECULAR dynamics, *ENERGY measurement, *COMPUTER architecture, *DATA structures

Directly Modifying the Nonbonded Potential Based on the Standard Iterative Boltzmann Inversion Method for Coarse-Grained Force Fields.

Authors: Zhimin Xie¹ xiezhm@hit.edu.cn, Dongliang Chai¹, Youshan Wang¹, Huifeng Tan¹

Source: Journal of Physical Chemistry B. Nov2016, Vol. 120 Issue 45, p11834-11844. 11p.

Subject Terms: *NONBONDED molecular interactions, *MOLECULAR force constants, *BOLTZMANN'S equation, *PARTICLE dynamics analysis, *POLYISOPRENE, *THERMODYNAMICS

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

Authors: Hédin, Florent¹, El Hage, Krystel¹, Meuwly, Markus^1,2, m.meuwly@unibas.ch

Source: Journal of Chemical Information & Modeling; Aug2016, Vol. 56 Issue 8, p1479-1489, 11p

Construction of a parameter-free doubly hybrid density functional from adiabatic connection.

Authors: Neil Qiang Su, Xin Xu

Source: Journal of Chemical Physics; 5/14/2014, Vol. 140 Issue 18, p18A512-1-18A512-15, 15p

Subject Terms: DENSITY functionals, QUANTUM perturbations, NONBONDED molecular interactions, DENSITY functional theory, HEAT of formation

Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations.

Authors: Gooneie, Ali¹ ali.gooneie@unileoben.ac.at, Schuschnigg, Stephan¹, Holzer, Clemens¹

Source: Macromolecular Theory & Simulations. Mar2016, Vol. 25 Issue 2, p170-186. 17p.

Subject Terms: *POLYDISPERSE polymers, *NONBONDED molecular interactions, *SHEAR flow, *CHEMICAL bond lengths, *PARTICLE dynamics analysis

Parameterization of HighlyCharged Metal Ions Usingthe 12-6-4 LJ-Type Nonbonded Model in Explicit Water.

Authors: Li, Pengfei¹, Song, Lin Frank¹, Merz, Kenneth M.¹

Source: Journal of Physical Chemistry B; Jan2015, Vol. 119 Issue 3, p883-895, 13p

MolBridge: a program for identifying nonbonded interactions in small molecules and biomolecular structures.

Authors: Kumar, Prasun¹, Kailasam, Senthilkumar¹, Chakraborty, Shaunak², Bansal, Manju¹ mb@mbu.iisc.ernet.in

Source: Journal of Applied Crystallography. Oct2014, Vol. 47 Issue 5, p1772-1776. 5p.

Subject Terms: *BIOINFORMATICS software, *NONBONDED molecular interactions, *VAN der Waals forces

Group 1 and 2 and Early Transition Metal Complexes Bearing N-Heterocyclic Carbene Ligands: Coordination Chemistry, Reactivity, and Applications.

Authors: Bellemin-Laponnaz, Stéphane^1,2, bellemin@unistra.fr, Dagorne, Samuel³, dagorne@unistra.fr

Source: Chemical Reviews; 9/24/2014, Vol. 114 Issue 18, p8747-8774, 28p

SeparateElectronic Attenuation Allowing a Spin-Component-ScaledSecond-Order Møller–Plesset Theory to Be Effective forBoth Thermochemistry and Noncovalent Interactions.

Authors: Goldey, Matthew¹, Head-Gordon, Martin¹

Source: Journal of Physical Chemistry B; Jun2014, Vol. 118 Issue 24, p6519-6525, 7p

Indirect Nonbonded Nuclear Spin-Spin Coupling: A Guide for the Recognition and Understanding of "Through-Space" NMR J Constants in Small Organic, Organometallic, and Coordination Compounds.

Authors: Hierso, Jean-Cyrille¹, jean-cyrille.hierso@u-bourgogne.fr

Source: Chemical Reviews; 5/14/2014, Vol. 114 Issue 9, p4838-4867, 30p

Nonbond interactions between graphene nanosheets and polymers: a computational study.

Authors: Mo, Yong-Fang¹, Yang, Chuan-Lu¹, Xing, Yan-Fei¹, Wang, Mei-Shan¹, Ma, Xiao-Guang¹

Source: e-Polymers; May2014, Vol. 14 Issue 3, p169-176, 8p

Force FieldIndependent Metal Parameters Using a NonbondedDummy Model.

Authors: Duarte, Fernanda¹, Bauer, Paul¹, Barrozo, Alexandre¹, Amrein, Beat Anton¹, Purg, Miha¹, Åqvist, Johan¹, Kamerlin, Shina Caroline Lynn¹

Source: Journal of Physical Chemistry B; Apr2014, Vol. 118 Issue 16, p4351-4362, 12p

Efficient Lookup Table Using a Linear Function of Inverse Distance Squared.

Authors: Jung, Jaewoon¹, Mori, Takaharu^2,3, Sugita, Yuji^1,2,3

Source: Journal of Computational Chemistry; Oct2013, Vol. 34 Issue 28, p2412-2420, 9p

Graphitic Carbon–Water Nonbonded InteractionParameters.

Authors: Wu, Yanbin¹, Aluru, N. R.¹

Source: Journal of Physical Chemistry B. Jul2013, Vol. 117 Issue 29, p8802-8813. 12p.

Subject Terms: *GRAPHITE, *NONBONDED molecular interactions, *CARBON content of water, *CARBON nanotubes, *DENSITY functional theory, *PERTURBATION theory

Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonding Interactions.

Authors: Jackson, Nicholas E.¹ nicholasjackson2016@u.northwestern.edu, Savoie, Brett M.¹, Kohlstedt, Kevin L.¹, de la Cruz, Monica Olvera¹, Schatz, George C.¹, Lin X. Chen^1,2 l-chen@northwestern.edu, Ratner, Mark A.¹ ratner@northwestern.edu

Source: Journal of the American Chemical Society. 7/17/2013, Vol. 135 Issue 28, p10475-10483. 9p.

Subject Terms: *CONJUGATED polymers, *NONBONDED molecular interactions, *SULFUR, *OXYGEN, *NITROGEN, *FLUORINE, *HETEROCYCLIC chemistry, *HYDROGEN bonding

Pseudo-Verlet lists: a new, compact neighbour list representation.

Authors: Gonnet, Pedro

Source: Molecular Simulation; Aug2013, Vol. 39 Issue 9, p721-727, 7p

Subject Terms: MOLECULAR dynamics, SIMULATION methods & models, CACHE memory, NONBONDED molecular interactions, BANDWIDTHS, GRAPHICS processing units, GEOMETRY

An artificial boundary approach for short-ranged interactions.

Authors: David M Jacobs¹ dmj15@case.edu

Source: Journal of Physics A: Mathematical & Theoretical. 7/22/2016, Vol. 49 Issue 29, p1-1. 1p.

Subject Terms: *NONBONDED molecular interactions, *BOUNDARY value problems, *RENORMALIZATION (Physics), *COULOMB potential, *DELTA-functional potential

Editorial May 2014.

Authors: Greiner, Andreas, Agarwal, Seema

Source: e-Polymers; May2014, Vol. 14 Issue 3, p159-159, 1p