Fermi Contact Spin Density Calculations of Aromatic Radicals (Unknown)
- New search for: Liang, Liyuan
- New search for: Rassolov, Vitaly A.
- New search for: Liang, Liyuan
- New search for: Rassolov, Vitaly A.
In:
The Journal of Physical Chemistry C
;
114
, 48
;
20648-20658
;
2010
- Article (Journal) / Electronic Resource
-
Title:Fermi Contact Spin Density Calculations of Aromatic Radicals
-
Additional title:Spin Density Calculations of Aromatic Radicals
-
Contributors:Liang, Liyuan ( author ) / Rassolov, Vitaly A. ( author )
-
Published in:The Journal of Physical Chemistry C ; 114, 48 ; 20648-20658
-
Publisher:
- New search for: American Chemical Society
-
Publication date:2010-12-09
-
ISSN:
-
Coden:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:Unknown
-
Source:
Table of contents – Volume 114, Issue 48
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 20293
-
Tribute to Mark A. RatnerMujica, Vladimiro / Nitzan, Abraham / Mikkelsen, Kurt et al. | 2010
- 20295
-
Autobiography of Mark A. RatnerRatner, Mark A. et al. | 2010
- 20297
-
Colleagues of Mark A. Ratner| 2010
- 20299
-
Publications of Mark A. Ratner 1969−2010| 2010
- 20320
-
Equilibrium and Recrossings of the Transition State: What Can Be Learned from Diffusion?Schuss, Z. et al. | 2010
- 20335
-
Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA NucleobasesSauer, Stephan P. A. / Oddershede, Jens / Sabin, John R. et al. | 2010
- 20342
-
Continuous Symmetry Measures of Density MapsPinsky, Mark / Danovich, David / Avnir, David et al. | 2010
- 20350
-
A Dynamical System for Action Potentials in the Giant Axon of the SquidPerram, John W. / Stiles, Peter J. et al. | 2010
- 20362
-
Self-Consistent Quantum Master Equation Approach to Molecular TransportEsposito, Massimiliano / Galperin, Michael et al. | 2010
- 20370
-
Electron Spin Dynamics as a Controlling Factor for Spin-Selective Charge Recombination in Donor−Bridge−Acceptor MoleculesMiura, Tomoaki / Scott, Amy M. / Wasielewski, Michael R. et al. | 2010
- 20380
-
Electrically Addressing a Molecule-Like Donor Pair in Silicon: An Atomic Scale Cyclable Full Adder LogicYan, Yonghong / Mol, J. A. / Verduijn, J. / Rogge, S. / Levine, R. D. / Remacle, F. et al. | 2010
- 20387
-
Transport Property and Charge Trap Comparison for N-Channel Perylene Diimide Transistors with Different Air-StabilityBarra, M. / Girolamo, F. V. Di / Chiarella, F. / Salluzzo, M. / Chen, Z. / Facchetti, A. / Anderson, L. / Cassinese, A. et al. | 2010
- 20394
-
Pathway Analysis on DNA Charge Transfer through Adenine and Guanine BridgesKim, Heeyoung / Choi, One / Sim, Eunji et al. | 2010
- 20401
-
Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline CrystalsZhu, Lingyun / Kim, Eung-Gun / Yi, Yuanping / Ahmed, Eilaf / Jenekhe, Samson A. / Coropceanu, Veaceslav / Brédas, Jean-Luc et al. | 2010
- 20410
-
Using a Push−Pull Azobenzene Haptan to Probe Surface−Core Electronic Communication in Surface-Functionalized CdS Quantum DotsFarah, Abdiaziz A. / Dares, Christopher / Pietro, William J. et al. | 2010
- 20417
-
Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and ElectrostaticsHanwell, Marcus D. / Madison, Tamika A. / Hutchison, Geoffrey R. et al. | 2010
- 20424
-
Simulation of Hopping Transport Based on Charge Carrier Localization Times Derived for a Two-Level SystemKocherzhenko, Aleksey A. / Grozema, Ferdinand C. / Vyrko, Sergey A. / Poklonski, Nikolai A. / Siebbeles, Laurens D. A. et al. | 2010
- 20431
-
Coherent Tunneling Transport in Molecular JunctionsSong, Hyunwook / Kim, Youngsang / Jeong, Heejun / Reed, Mark A. / Lee, Takhee et al. | 2010
- 20436
-
Ambipolar Charge Transport in α-Oligofurans: A Theoretical StudyMohakud, Sasmita / Alex, Andrews P. / Pati, Swapan K. et al. | 2010
- 20436
-
Ambipolar Charge Transport in alpha -Oligofurans: A Theoretical StudyMohakud, S. / Alex, A.P. / Pati, S.K. et al. | 2010
- 20443
-
Recognition Tunneling Measurement of the Conductance of DNA Bases Embedded in Self-Assembled MonolayersHuang, Shuo / Chang, Shuai / He, Jin / Zhang, Peiming / Liang, Feng / Tuchband, Michael / Li, Shengqing / Lindsay, Stuart et al. | 2010
- 20449
-
Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic CouplingVura-Weis, Josh / Newton, Marshall D. / Wasielewski, Michael R. / Subotnik, Joseph E. et al. | 2010
- 20461
-
First-Principles Modeling of Molecular Single-Electron TransistorsStokbro, Kurt et al. | 2010
- 20466
-
Perylenediimide-Linked DNA Dumbbells: Long-Distance Electronic Interactions and Hydrophobic Assistance of Base-Pair MeltingHariharan, Mahesh / Siegmund, Karsten / Zheng, Yan / Long, Hai / Schatz, George C. / Lewis, Frederick D. et al. | 2010
- 20472
-
New Insights into the Relationship between Ion-Pair Binding Energy and Thermodynamic and Transport Properties of Ionic LiquidsBernard, Uditha L. / Izgorodina, Ekaterina I. / MacFarlane, Douglas R. et al. | 2010
- 20479
-
Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge LocalizationCheung, David L. / Troisi, Alessandro et al. | 2010
- 20489
-
Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable StatesMarsalek, Ondrej / Uhlig, Frank / Jungwirth, Pavel et al. | 2010
- 20496
-
Is MD Geometry Sampling Sufficient for Nucleobase Electronic Structure Analysis of ET Reactions? Comparing Classical MD and QM/MM MethodsKeinan, Shahar / Venkatramani, Ravindra / Balaeff, Alexander / Beratan, David N. et al. | 2010
- 20503
-
Can Charge Recombination in DNA Hairpins Be Controlled by Counterions?Siriwong, Khatcharin / Voityuk, Alexander A. / Berlin, Yuri A. et al. | 2010
- 20510
-
Semiclassical Model for Vibrational Dynamics in Polyatomic Molecules: Investigation of Internal Vibrational RelaxationBurin, Alexander L. / Tesar, Sarah L. / Kasyanenko, Valeriy M. / Rubtsov, Igor V. / Rubtsov, Grigory I. et al. | 2010
- 20518
-
Hydrogen-Bond Defect in the Structure of Ice IhKolafa, Jiří / Ončák, Milan et al. | 2010
- 20523
-
Molecular Crystals: A Test System for Weak BondingTodorova, T. / Delley, B. et al. | 2010
- 20531
-
Experimental Evidence of Molecular Cooperative Effect in a Mixed Parallel and Antiparallel Dipole MonolayerSfez, Ruthy / Peor, Naama / Yitzchaik, Shlomo et al. | 2010
- 20539
-
Molecular Dynamics Study of Interfacial Confinement Effects of Aqueous NaCl Brines in Nanoporous CarbonWander, Matthew C. F. / Shuford, Kevin L. et al. | 2010
- 20547
-
On the ‘Atomic’ Polarizabilities in Small Si n Clusters and the Dielectric Constant of Bulk Siliconvan Duijnen, Piet Th. / Swart, Marcel et al. | 2010
- 20556
-
Conformational Behavior of Chemisorbed Azobenzene Derivatives in External Electric Fields: A Theoretical StudyChapman, Chris / Paci, Irina et al. | 2010
- 20564
-
Electronegativity and Electron Currents in Molecular Tunnel JunctionsYeriskin, I. / McDermott, S. / Bartlett, R. J. / Fagas, G. / Greer, J. C. et al. | 2010
- 20569
-
Undoing Lithium Ion Association in Ionic Liquids through the Complexation by OligoethersBayley, Paul M. / Lane, G. H. / Lyons, L. J. / MacFarlane, D. R. / Forsyth, M. et al. | 2010
- 20577
-
Ionic Liquid Structures from Large Density Functional Theory Calculations Using Mindless ConfigurationsAngenendt, Knut / Johansson, Patrik et al. | 2010
- 20583
-
Circular Currents in Molecular WiresRai, Dhurba / Hod, Oded / Nitzan, Abraham et al. | 2010
- 20595
-
Multidimensional Quantum Trajectory Dynamics in Imaginary Time with Approximate Quantum PotentialGarashchuk, Sophya / Vazhappilly, Tijo et al. | 2010
- 20603
-
On the Mean Accuracy of the Separable VSCF Approximation for Large MoleculesPele, Liat / Gerber, R. Benny et al. | 2010
- 20609
-
Studies of Photogenerated Charge Carriers from Donor−Acceptor Interfaces in Organic Field Effect Transistors. Implications for Organic Solar CellsRao, Manohar / Ponce Ortiz, Rocio / Facchetti, Antonio / Marks, Tobin J. / Narayan, K. S. et al. | 2010
- 20614
-
Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagnetic meso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide, [MnTClPP]+[TCNE]•−Her, Jae-Hyuk / Stephens, Peter W. / Bagnato, Joshua D. / Miller, Joel S. et al. | 2010
- 20621
-
Kinetics of NO + H+ + NO3 − → NO2 + HNO2 on BaNa−Y: Evidence for a Diffusion-Limited A + B → 0 Reaction on a SurfaceSavara, Aditya / Weitz, Eric et al. | 2010
- 20629
-
Domain Switching and Energy Harvesting Capabilities in Ferroelectric MaterialsPruvost, Sébastien / Hajjaji, Abdelowahed / Lebrun, Laurent / Guyomar, Daniel / Boughaleb, Yahia et al. | 2010
- 20636
-
Effects of The Nanoplasma Electrons on Coulomb Explosion of Xenon ClustersHeidenreich, Andreas / Jortner, Joshua et al. | 2010
- 20648
-
Fermi Contact Spin Density Calculations of Aromatic RadicalsLiang, Liyuan / Rassolov, Vitaly A. et al. | 2010
- 20659
-
Simulation of Pressure-Driven Flows in Nanochannels Using Multiparticle Collision DynamicsRaghu, Riyad Chetram / Schofield, Jeremy et al. | 2010
- 20672
-
Imaging Local Trap Formation in Conjugated Polymer Solar Cells: A Comparison of Time-Resolved Electrostatic Force Microscopy and Scanning Kelvin Probe ImagingReid, Obadiah G. / Rayermann, Glennis E. / Coffey, David C. / Ginger, David S. et al. | 2010
- 20678
-
Influence of Structural Dynamics on Polarization Energies in Anthracene Single CrystalsMartinelli, Nicolas G. / Idé, Julien / Sánchez-Carrera, Roel S. / Coropceanu, Veaceslav / Brédas, Jean-Luc / Ducasse, Laurent / Castet, Frédéric / Cornil, Jérôme / Beljonne, David et al. | 2010
- 20686
-
Bianthrone in a Single-Molecule Junction: Conductance Switching with a Bistable Molecule Facilitated by Image Charge EffectsLara-Avila, Samuel / Danilov, Andrey / Geskin, Victor / Bouzakraoui, Saïd / Kubatkin, Sergey / Cornil, Jérôme / Bjørnholm, Thomas et al. | 2010
- 20696
-
XPS, FTIR-ATR, and AFM Structural Study of Silicon-Grafted Triol Monolayers for Controlled Anchoring of Single Molecule MagnetsMotta, Alessandro / Condorelli, Guglielmo G. / Pellegrino, Giovanna / Cornia, Andrea / Fragalà, Ignazio L. et al. | 2010
- 20702
-
Electronic Spectra of the Nanostar Dendrimer: Theory and ExperimentPalma, Julio L. / Atas, Evrim / Hardison, Lindsay / Marder, Todd B. / Collings, Jonathan C. / Beeby, Andrew / Melinger, Joseph S. / Krause, Jeffrey L. / Kleiman, Valeria D. / Roitberg, Adrian E. et al. | 2010
- 20713
-
Electrical and Optical Properties of ZnO Processed by Atomic Layer Deposition in Inverted Polymer Solar CellsCheun, Hyeunseok / Fuentes-Hernandez, Canek / Zhou, Yinhua / Potscavage, William J. / Kim, Sung-Jin / Shim, Jaewon / Dindar, Amir / Kippelen, Bernard et al. | 2010
- 20719
-
Multiple Scales in the Simulation of Ion Channels and ProteinsEisenberg, Bob et al. | 2010
- 20734
-
Extended Huckel Tight-Binding Calculations of Electronic Resonances in Linear Chains of Gold Atoms and ClustersRincon, L. / Gonzalez, C.A. et al. | 2010
- 20734
-
Extended Hückel Tight-Binding Calculations of Electronic Resonances in Linear Chains of Gold Atoms and ClustersRincón, Luis / Gonzalez, Carlos A. et al. | 2010
- 20741
-
Surrogate-Based Modeling of the Optical Response of Metallic NanostructuresMiller, Ryan L. / Xie, Zhen / Leyffer, Sven / Davis, Michael J. / Gray, Stephen K. et al. | 2010
- 20749
-
Melting in 2D Lennard-Jones Systems: What Type of Phase Transition?Patashinski, Alexander Z. / Orlik, Rafal / Mitus, Antoni C. / Grzybowski, Bartosz A. / Ratner, Mark A. et al. | 2010
- 20756
-
Triplet Excitation Energy Transfer with Constrained Density Functional TheoryYeganeh, Sina / Voorhis, Troy Van et al. | 2010
- 20764
-
Anharmonic Electron−Phonon Coupling in Condensed Media: 2. Application to Electronic Dephasing, Hole-Burning, and Photon EchoToutounji, Mohamad et al. | 2010
- 20775
-
Path Integral Molecular Dynamics Study of Small H2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial DistributionsWitt, Alexander / Sebastianelli, Francesco / Tuckerman, Mark E. / Bačić, Zlatko et al. | 2010
- 20783
-
Morphology Control and Monolayer Patterning with CF2 Groups: An STM StudyTong, Wenjun / Xue, Yi / Zimmt, Matthew B. et al. | 2010
- 20793
-
Density Functional Theory Study of Catechol Adhesion on Silica SurfacesMian, Shabeer A. / Saha, Leton C. / Jang, Joonkyung / Wang, Lu / Gao, Xingfa / Nagase, Shigeru et al. | 2010
- 20801
-
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion CorrectionKozuch, Sebastian / Gruzman, David / Martin, Jan M. L. et al. | 2010
- 20809
-
Conformational Dependence of Electronic Coupling Across Peptide Bonds: A Ramachandran MapIssa, Joseph B. / Krogh-Jespersen, Karsten / Isied, Stephan S. et al. | 2010
- 20813
-
Local Pathways in Coherent Electron Transport through Iron Porphyrin Complexes: A Challenge for First-Principles Transport CalculationsHerrmann, Carmen / Solomon, Gemma C. / Ratner, Mark A. et al. | 2010
- 20821
-
Hole Transport Dynamics in Mixed Sequence DNA Can Vary with Salt Concentration: An Experimental and Theoretical AnalysisDavis, William B. / Bjorklund, Chad C. / Cho, Paul S. et al. | 2010
- 20834
-
Theoretical Study of the Optical Properties of Artificial Self-Assembled Zinc ChlorinsPatwardhan, Sameer / Sengupta, Sanchita / Würthner, Frank / Siebbeles, Laurens D. A. / Grozema, Ferdinand et al. | 2010
- 20843
-
Comparison of the Energy-Level Alignment of Thiolate- and Carbodithiolate-Bound Self-Assembled Monolayers on GoldSchulz, Philip / Zangmeister, Christopher D. / Zhao, Yi-Lei / Frail, Paul R. / Saudari, Sangameshwar R. / Gonzalez, Carlos A. / Kagan, Cherie R. / Wuttig, Matthias / Zee, Roger D. van et al. | 2010
- 20852
-
Charge Transport across Phosphonate Monolayers on Indium Tin OxideRampulla, David M. / Wroge, Christine M. / Hanson, Eric L. / Kushmerick, James G. et al. | 2010
- 20856
-
Multiple Proton Confinement in the M2 Channel from the Influenza A VirusCarnevale, Vincenzo / Fiorin, Giacomo / Levine, Benjamin G. / DeGrado, William F. / Klein, Michael L. et al. | 2010
- 20864
-
Depletion Effect on Polymers Induced by Small Depleting SpheresKim, Jun Soo / Szleifer, Igal et al. | 2010
- 20870
-
Nonlinear Optical Effects Induced by Nanoparticles in Symmetric MoleculesHansen, Tim / Hansen, Thorsten / Arcisauskaite, Vaida / Mikkelsen, Kurt V. / Kongsted, Jacob / Mujica, Vladimiro et al. | 2010
- 20877
-
Molecular Rectifying Diodes Based on an Aluminum/4′-Hydroxy-4-biphenyl Carboxylic Acid/p+-Silicon JunctionBala, Sridevi / Aithal, Rajendra K. / Derosa, Pedro / Janes, David / Kuila, Debasish et al. | 2010
- 20885
-
The Determination of the Location of Contact Electrification-Induced Discharge EventsVella, Sarah J. / Chen, Xin / Thomas III, Samuel W. / Zhao, Xuanhe / Suo, Zhigang / Whitesides, George M. et al. | 2010
- 20896
-
Highly Ordered Single Conjugated Polymer Chain Rod MorphologiesAdachi, Takuji / Brazard, Johanna / Chokshi, Paresh / Bolinger, Joshua C. / Ganesan, Venkat / Barbara, Paul F. et al. | 2010
- 20903
-
Li Ion Diffusion Mechanisms in Bulk Monoclinic Li2CO3 Crystals from Density Functional StudiesIddir, H. / Curtiss, L. A. et al. | 2010
- 20907
-
Anion Photoelectron Spectroscopy and First-Principles Study of Pb x In y ClustersMelko, Joshua J. / Ong, S. Vincent / Gupta, Ujjwal / Reveles, J. Ulises / D’Emidio, Jonathan / Khanna, Shiv N. / Castleman, A. W. et al. | 2010