Boundary Condition Effects on the Dynamic and Electric Properties of Hydration Layers (English)
- New search for: Chandramouli, Balasubramanian
- New search for: Zazza, Costantino
- New search for: Mancini, Giordano
- New search for: Brancato, Giuseppe
- New search for: Chandramouli, Balasubramanian
- New search for: Zazza, Costantino
- New search for: Mancini, Giordano
- New search for: Brancato, Giuseppe
In:
The Journal of Physical Chemistry A
;
119
, 21
;
5465-5475
;
2015
- Article (Journal) / Electronic Resource
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Title:Boundary Condition Effects on the Dynamic and Electric Properties of Hydration Layers
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Additional title:J. Phys. Chem. A
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Contributors:Chandramouli, Balasubramanian ( author ) / Zazza, Costantino ( author ) / Mancini, Giordano ( author ) / Brancato, Giuseppe ( author )
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Published in:The Journal of Physical Chemistry A ; 119, 21 ; 5465-5475
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Publisher:
- New search for: American Chemical Society
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Publication date:2015-05-28
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 119, Issue 21
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.
- 5039
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Tribute to Jacopo TomasiBarone, Vincenzo / Morokuma, Keiji et al. | 2015
- 5041
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Autobiography of Jacopo TomasiTomasi, Jacopo et al. | 2015
- 5046
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Scholars of Jacopo Tomasi| 2015
- 5047
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Curriculum Vitae of Jacopo Tomasi| 2015
- 5049
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Publications of Jacopo Tomasi| 2015
- 5061
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Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)Di Remigio, Roberto / Bast, Radovan / Frediani, Luca / Saue, Trond et al. | 2015
- 5078
-
Dissolution of Metal Salts in Bis(trifluoromethylsulfonyl)imide-Based Ionic Liquids: Studying the Affinity of Metal Cations Toward a “Weakly Coordinating” AnionBortolini, Olga / Chiappe, Cinzia / Ghilardi, Tiziana / Massi, Alessandro / Pomelli, Christian Silvio et al. | 2015
- 5088
-
DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of an Organic–Ag14 NanoclusterMuniz-Miranda, Francesco / Menziani, Maria Cristina / Pedone, Alfonso et al. | 2015
- 5099
-
Including Thermal Disorder of Hydrogen Bonding to Describe the Vibrational Circular Dichroism Spectrum of Zwitterionic l‑Alanine in WaterOrestes, Ednilsom / Bistafa, Carlos / Rivelino, Roberto / Canuto, Sylvio et al. | 2015
- 5107
-
Applications of Time-Dependent and Time-Independent Density Functional Theory to Rydberg TransitionsSeidu, Issaka / Krykunov, Mykhaylo / Ziegler, Tom et al. | 2015
- 5117
-
Rhodium-Catalyzed Hydroformylation of Ketal-Masked β‑Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic β‑Elimination DerivativeAlagona, Giuliano / Ghio, Caterina et al. | 2015
- 5134
-
Calculations of pK a’s and Redox Potentials of Nucleobases with Explicit Waters and Polarizable Continuum SolvationThapa, Bishnu / Schlegel, H. Bernhard et al. | 2015
- 5145
-
Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine DifluoroboratesZaleśny, Robert / Murugan, N. Arul / Gel’mukhanov, Faris / Rinkevicius, Zilvinas / Ośmiałowski, Borys / Bartkowiak, Wojciech / Ågren, Hans et al. | 2015
- 5153
-
Theoretical Study of Silver-Ion-Mediated Base Pairs: The Case of C–Ag–C and C–Ag–A SystemsFortino, Mariagrazia / Marino, Tiziana / Russo, Nino et al. | 2015
- 5158
-
Accurate Calculation of the Dissociation Energy of the Highly Anharmonic System ClHCl–Stein, Christopher / Oswald, Rainer / Botschwina, Peter / Peterson, Kirk A. et al. | 2015
- 5165
-
Electronic Control of Initial Nuclear Dynamics Adjacent to a Conical IntersectionVacher, Morgane / Meisner, Jan / Mendive-Tapia, David / Bearpark, Michael J. / Robb, Michael A. et al. | 2015
- 5173
-
Composite Method for Implicit Representation of Solvent in Dimethyl Sulfoxide and AcetonitrilePomogaeva, Anna / Chipman, Daniel M. et al. | 2015
- 5181
-
Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic LiquidsNakano, Hiroshi / Noguchi, Junki / Mochida, Tomoyuki / Sato, Hirofumi et al. | 2015
- 5189
-
Computational Studies of a Paramagnetic Planar Dibenzotetraaza[14]annulene Ni(II) ComplexRabaâ, Hassan / Khaledi, Hamid / Olmstead, Marilyn M. / Sundholm, Dage et al. | 2015
- 5197
-
Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold NanoparticlesAndreussi, Oliviero / Caprasecca, Stefano / Cupellini, Lorenzo / Guarnetti-Prandi, Ingrid / Guido, Ciro A. / Jurinovich, Sandro / Viani, Lucas / Mennucci, Benedetta et al. | 2015
- 5207
-
In Search of a Rational Dressing of Intermediate Effective HamiltoniansPradines, Barthélémy / Suaud, Nicolas / Malrieu, Jean-Paul et al. | 2015
- 5218
-
Plasmonic Circular Dichroism of 310- and α‑Helix Using a Discrete Interaction Model/Quantum Mechanics MethodChulhai, Dhabih V. / Jensen, Lasse et al. | 2015
- 5224
-
New Titanium Carbonyls: Ti2(CO)10, Ti2(CO)11, and Ti2(CO)12Ou, Zhongwen / Liu, Zhaohui / Deng, Zhiping / Xie, Yaoming / Schaefer, Henry F. / King, R. Bruce et al. | 2015
- 5233
-
Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge TransferFan, Di / Yi, Yuanping / Li, Zhendong / Liu, Wenjian / Peng, Qian / Shuai, Zhigang et al. | 2015
- 5241
-
Study of the Stepwise Deprotonation Reactions of Glyphosate and the Corresponding pK a Values in Aqueous SolutionPeixoto, Miqueias M. / Bauerfeldt, Glauco F. / Herbst, Marcelo H. / Pereira, Marcio S. / da Silva, Clarissa O. et al. | 2015
- 5250
-
Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in PyrimidineCacelli, Ivo / Ferretti, Alessandro / Prampolini, Giacomo et al. | 2015
- 5260
-
Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical StudyKessler, Jiří / Dračínský, Martin / Bouř, Petr et al. | 2015
- 5269
-
A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical AnharmonicityBloino, Julien et al. | 2015
- 5288
-
Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic SymmetryPernot, Pascal / Civalleri, Bartolomeo / Presti, Davide / Savin, Andreas et al. | 2015
- 5305
-
Compensation Effects in Molecular Interactions and the Quantum Chemical le Chatelier PrincipleMezey, Paul G. et al. | 2015
- 5313
-
Toward Feasible and Comprehensive Computational Protocol for Simulation of the Spectroscopic Properties of Large Molecular Systems: The Anharmonic Infrared Spectrum of Uracil in the Solid State by the Reduced Dimensionality/Hybrid VPT2 ApproachFornaro, Teresa / Carnimeo, Ivan / Biczysko, Malgorzata et al. | 2015
- 5327
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Study of Dispersion Forces with Quantum Monte Carlo: Toward a Continuum Model for SolvationAmovilli, Claudio / Floris, Franca Maria et al. | 2015
- 5335
-
Nature of the Chemical Bond and Origin of the Inverted Dipole Moment in Boron Fluoride: A Generalized Valence Bond ApproachFantuzzi, Felipe / Cardozo, Thiago Messias / Nascimento, Marco Antonio Chaer et al. | 2015
- 5344
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Polarizable Density Embedding: A New QM/QM/MM-Based Computational StrategyOlsen, Jógvan Magnus Haugaard / Steinmann, Casper / Ruud, Kenneth / Kongsted, Jacob et al. | 2015
- 5356
-
Simultaneous Spectral and Temporal Analyses of Kinetic Energies in Nonequilibrium Systems: Theory and Application to Vibrational Relaxation of O–D Stretch Mode of HOD in WaterJeon, Jonggu / Lim, Joon Hyung / Kim, Seongheun / Kim, Heejae / Cho, Minhaeng et al. | 2015
- 5368
-
Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A–V: Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus ZyzzyaMilne, Bruce F. / Norman, Patrick et al. | 2015
- 5377
-
Modeling Systems with π–π Interactions Using the Hartree–Fock Method with an Empirical Dispersion CorrectionConrad, Justin A. / Gordon, Mark S. et al. | 2015
- 5386
-
Microsolvation of 2‑Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water ComplexPuzzarini, Cristina / Biczysko, Malgorzata et al. | 2015
- 5396
-
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: A Test Case for Continuum and Mixed Explicit-Continuum Solvation ApproachesEgidi, Franco / Russo, Rosario / Carnimeo, Ivan / D’Urso, Alessandro / Mancini, Giordano / Cappelli, Chiara et al. | 2015
- 5405
-
Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFTCorni, Stefano / Pipolo, Silvio / Cammi, Roberto et al. | 2015
- 5417
-
Excited States of Ladder-Type π‑Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT ApproachChibani, Siwar / Laurent, Adèle D. / Le Guennic, Boris / Jacquemin, Denis et al. | 2015
- 5426
-
Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static ApproachesPetrone, Alessio / Cerezo, Javier / Ferrer, Francisco J. Avila / Donati, Greta / Improta, Roberto / Rega, Nadia / Santoro, Fabrizio et al. | 2015
- 5439
-
Calculation of Solvation Free Energies with DCOSMO-RSKlamt, Andreas / Diedenhofen, Michael et al. | 2015
- 5446
-
Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in SolutionMewes, Jan-Michael / You, Zhi-Qiang / Wormit, Michael / Kriesche, Thomas / Herbert, John M. / Dreuw, Andreas et al. | 2015
- 5465
-
Boundary Condition Effects on the Dynamic and Electric Properties of Hydration LayersChandramouli, Balasubramanian / Zazza, Costantino / Mancini, Giordano / Brancato, Giuseppe et al. | 2015
- 5476
-
TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic AcidsFahleson, Tobias / Kauczor, Joanna / Norman, Patrick / Santoro, Fabrizio / Improta, Roberto / Coriani, Sonia et al. | 2015
- 5490
-
Assessment of Multireference Perturbation Methods for Chemical Reaction Barrier HeightsFracchia, Francesco / Cimiraglia, Renzo / Angeli, Celestino et al. | 2015
- 5496
-
Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic BiphotochromeQuertinmont, Jean / Champagne, Benoît / Castet, Frédéric / Hidalgo Cardenuto, Marcelo et al. | 2015
- 5504
-
Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein ChromophoreGarcía-Prieto, F. Fernández / Aguilar, M. A. / Galván, I. Fdez. / Muñoz-Losa, A. / Olivares del Valle, F. J. / Sánchez, M. L. / Martín, M. E. et al. | 2015