Vibrational Circular Dichroism and IR Absorption Spectra of Amino Acids: A Density Functional Study (English)
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- New search for: Santamaria, R.
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In:
JOURNAL OF PHYSICAL CHEMISTRY A
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114
, 10
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3591-3601
;
2010
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ISSN:
- Article (Journal) / Print
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Title:Vibrational Circular Dichroism and IR Absorption Spectra of Amino Acids: A Density Functional Study
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Contributors:
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Published in:JOURNAL OF PHYSICAL CHEMISTRY A ; 114, 10 ; 3591-3601
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Publisher:
- New search for: AMERICAN CHEMICAL SOCIETY
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Publication date:2010-01-01
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Size:11 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Table of contents – Volume 114, Issue 10
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.
- 3371
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Potential Energy Surfaces Fitted by Artificial Neural NetworksHandley, Chris M. / Popelier, Paul L. A. et al. | 2010
- 3384
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Excess Polarizability Reveals Exciton Localization/Delocalization Controlled by Linking Positions on Porphyrin Rings in Butadiyne-Bridged Porphyrin DimersShe, Chunxing / Easwaramoorthi, Shanmugam / Kim, Pyosang / Hiroto, Satoru / Hisaki, Ichiro / Shinokubo, Hiroshi / Osuka, Atsuhiro / Kim, Dongho / Hupp, Joseph T. et al. | 2010
- 3391
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(HCN) m −M n (M = K, Ca, Sr): Vibrational Excitation Induced Solvation and Desolvation of Dopants in and on Helium NanodropletsDouberly, Gary E. / Stiles, Paul L. / Miller, Roger E. / Schmied, Roman / Lehmann, Kevin K. et al. | 2010
- 3403
-
Theoretical Studies for the Rates and Kinetic Isotope Effects of the Excited-State Double Proton Transfer in the 1:1 7-Azaindole:H2O Complex Using Variational Transition State Theory Including Multidimensional TunnelingDuong, My Phu Thi / Kim, Yongho et al. | 2010
- 3411
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Vacuum Ultraviolet Photofragmentation of Sarcosine: Photoionization Mass Spectrometric and Theoretical InsightsGuo, Huijun / Zhang, Lidong / Deng, Liulin / Jia, Liangyuan / Pan, Yang / Qi, Fei et al. | 2010
- 3418
-
Photophysical Properties of Coordination-Driven Self-Assembled Metallosupramolecular Rhomboids: Experimental and Theoretical InvestigationsZhao, Guang-Jiu / Northrop, Brian H. / Stang, Peter J. / Han, Ke-Li et al. | 2010
- 3423
-
Solvent Dependence of the Kinetic Isotope Effect in the Reaction of Ascorbate with the 2,2,6,6-Tetramethylpiperidine-1-oxyl Radical: Tunnelling in a Small Molecule ReactionSajenko, Ivana / Pilepić, Viktor / Jakobušić Brala, Cvijeta / Uršić, Stanko et al. | 2010
- 3431
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Luminescence, Singlet Oxygen Production, and Optical Power Limiting of Some Diacetylide Platinum(II) Diphosphine ComplexesGlimsdal, Eirik / Carlsson, Marcus / Kindahl, Tomas / Lindgren, Mikael / Lopes, Cesar / Eliasson, Bertil et al. | 2010
- 3443
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Photochemical Decomposition of N~2O by Lyman- alpha Radiation: Scientific Basis for a Chemical ActinometerRajappan, M. / Buttner, M. / Cox, C. / Yates, J.T. et al. | 2010
- 3443
-
Photochemical Decomposition of N2O by Lyman-α Radiation: Scientific Basis for a Chemical ActinometerRajappan, Mahesh / Büttner, Michael / Cox, Charlie / Yates, John T. et al. | 2010
- 3449
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Structures of Alkali Metal Ion−Adenine Complexes and Hydrated Complexes by IRMPD Spectroscopy and Electronic Structure CalculationsRajabi, Khadijeh / Gillis, Elizabeth A. L. / Fridgen, Travis D. et al. | 2010
- 3457
-
HRMAS 1H NMR Conformational Study of the Resin-Bound Amyloid-Forming Peptide GNNQQNY from the Yeast Prion Sup35Andrey, Samuel B. / Chan, Michael L. / Power, William P. et al. | 2010
- 3466
-
Degenerate Two-Photon Absorption in All-Trans Retinal: Nonlinear Spectrum and Theoretical CalculationsVivas, M. G. / Silva, D. L. / Misoguti, L. / Zaleśny, R. / Bartkowiak, W. / Mendonca, C. R. et al. | 2010
- 3471
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Electronic Energy Migration on Different Time Scales: Concentration Dependence of the Time-Resolved Anisotropy and Fluorescence Quenching of Lumogen Red in Poly(methyl methacrylate)Colby, Kathryn A. / Burdett, Jonathan J. / Frisbee, Robert F. / Zhu, Lingyan / Dillon, Robert J. / Bardeen, Christopher J. et al. | 2010
- 3483
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Coefficients of Evaporation and Gas Phase Diffusion of Low-Volatility Organic Solvents in Nitrogen from Interferometric Study of Evaporating DropletsJakubczyk, D. / Derkachov, G. / Duc, T. Do / Kolwas, K. / Kolwas, M. et al. | 2010
- 3489
-
Terahertz (Far-Infrared) Characterization of Tris(hydroxymethyl)aminomethane Using High-Resolution Waveguide THz-TDSHarsha, S. Sree / Grischkowsky, D. et al. | 2010
- 3495
-
Matrix Isolation and Ab Initio Study of Trans−Trans and Trans−Cis Dimers of Formic AcidMarushkevich, Kseniya / Khriachtchev, Leonid / Lundell, Jan / Domanskaya, Alexandra / Räsänen, Markku et al. | 2010
- 3503
-
Electrospray Mass Spectrometry Studies of Purified Aluminum Tridecamer in a 50:50 Water/Acetonitrile MixtureLin, Ya-Fan / Lee, Duu-Jong et al. | 2010
- 3510
-
Controlling the Equilibrium of Formic Acid with Hydrogen and Carbon Dioxide Using Ionic LiquidYasaka, Yoshiro / Wakai, Chihiro / Matubayasi, Nobuyuki / Nakahara, Masaru et al. | 2010
- 3516
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Mechanistic and Kinetic Study of CH2O+O3 ReactionWang, Fang / Sun, Hao / Sun, Jingyu / Jia, Xiujuan / Zhang, Yunju / Tang, Yizhen / Pan, Xiumei / Su, Zhongmin / Hao, Lizhu / Wang, Rongshun et al. | 2010
- 3523
-
Atmospheric Chemistry of Isopropyl Methyl Methylphosphonate and Dimethyl N,N-DimethylphosphoroamidateAschmann, Sara M. / Tuazon, Ernesto C. / Long, William D. / Atkinson, Roger et al. | 2010
- 3533
-
Desorption of Polycyclic Aromatic Hydrocarbons from Soot Surface: Five- and Six-Ring (C22, C24) PAHsBedjanian, Yuri / Nguyen, Mai Lan / Guilloteau, Angélique et al. | 2010
- 3540
-
Study of 2-H-Heptafluoropropane and Its Thermal Decomposition Using UV Photoelectron Spectroscopy and ab Initio Molecular Orbital CalculationsCopeland, G. / Lee, E. P. F. / Dyke, J. M. / Chow, W. K. / Mok, D. K. W. / Chau, F. T. et al. | 2010
- 3551
-
TDDFT Study of the Optical Properties of Cy5 and Its DerivativesBamgbelu, Anu / Wang, Jing / Leszczynski, Jerzy et al. | 2010
- 3556
-
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper ChlorideRahaman, Obaidur / van Duin, Adri C. T. / Bryantsev, Vyacheslav S. / Mueller, Jonathan E. / Solares, Santiago D. / Goddard, William A. / Doren, Douglas J. et al. | 2010
- 3569
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Role of Clay Minerals in Oil-Forming ReactionsGeatches, Dawn L. / Clark, Stewart J. / Greenwell, Hugh C. et al. | 2010
- 3576
-
Accurately Characterizing the π−π Interaction Energies of Indole−Benzene ComplexesGeng, Yue / Takatani, Tait / Hohenstein, Edward G. / Sherrill, C. David et al. | 2010
- 3583
-
Experimental and Computational Thermochemical Study and Solid-Phase Structure of 5,5-Dimethylbarbituric AcidRoux, María Victoria / Notario, Rafael / Foces-Foces, Concepción / Temprado, Manuel / Ros, Francisco / Emel’yanenko, Vladimir N. / Verevkin., Sergey P. et al. | 2010
- 3591
-
Vibrational Circular Dichroism and IR Absorption Spectra of Amino Acids: A Density Functional StudyJi, Zhi / Santamaria, Rubén / Garzón, Ignacio L. et al. | 2010
- 3602
-
DFT Study of H Adsorption on Magnesium-Doped Aluminum ClustersVarano, Adrian / Henry, David J. / Yarovsky, Irene et al. | 2010
- 3609
-
Partially Fluorinated Butatrienes: A Coupled Cluster StudyEhm, Christian / Lentz, Dieter et al. | 2010
- 3615
-
Charge Transfer in Uranyl(VI) Halides [UO2X4]2− (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption SpectraRuipérez, Fernando / Wahlgren, Ulf et al. | 2010
- 3622
-
On the Electron Affinity of Nitromethane (CH3NO2)Bull, James N. / Maclagan, Robert G. A. R. / Harland, Peter W. et al. | 2010
- 3630
-
The Vibrational Spectrum of Parabanic Acid by Inelastic Neutron Scattering Spectroscopy and Simulation by Solid-State DFTHudson, Matthew R. / Allis, Damian G. / Hudson, Bruce S. et al. | 2010
- 3642
-
Ab Initio Chemical Kinetics for the Reaction of an H Atom with Si3H8Varma, D. H. / Raghunath, P. / Lin, M. C. et al. | 2010
- 3649
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Intramolecular Proton Transfer in Calixphyrin DerivativesHorníček, Jan / Dvořáková, Hana / Bouř, Petr et al. | 2010
- 3655
-
Theoretical Studies of the Structural, Electronic, and Optical Properties of PhosphafluorenesYin, Jun / Chen, Run-Feng / Zhang, Sheng-Lan / Ling, Qi-Dan / Huang, Wei et al. | 2010
- 3668
-
Second-Order State-Specific Multireference Møller−Plesset Perturbation Theory (SS-MRMPPT) Applied to Geometry OptimizationMahapatra, Uttam Sinha / Chattopadhyay, Sudip / Chaudhuri, Rajat K et al. | 2010
- 3668
-
Second-Order State-Specific Multireference Moller-Plesset Perturbation Theory (SS-MRMPPT) Applied to Geometry OptimizationMahapatra, U.S. / Chattopadhyay, S. / Chaudhuri, R.K. et al. | 2010
- 3683
-
Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen AtomsZhou, Xin / Hrovat, David A. / Borden, Weston Thatcher et al. | 2010
- 3683
-
Cyclooctatetraenes Tetrakis-Annelated with alpha -Dithio- or alpha -Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, sigma Bonds between Two Pairs of Chalcogen AtomsZhou, X. / Hrovat, D.A. / Borden, W.T. et al. | 2010
- 3691
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From Tortoise-Shell-Like Molecular Segments to C4n H2n N2n (n = 3−8) Cages Stabilized by Alkenyl: A Theoretical StudyShi, Liang-Wei / Wu, Wen-Ming / Zhao, Gang / Chen, Min-Bo et al. | 2010
- 3698
-
Boryl Substitution of Acetaldehyde Makes It an Enol: Inconsistency between Gn/CBS and Ab Initio/DFT DataBalabin, Roman M. et al. | 2010
- 3703
-
Conformational Behavior of CH3OC(O)SX (X = CN and SCN) Pseudohalide Congeners. A Combined Experimental and Theoretical StudyTorrico-Vallejos, Sonia / Erben, Mauricio F. / Ge, Mao-Fa / Willner, Helge / Della Védova, Carlos O. et al. | 2010
- 3713
-
Ab Initio Study of Nonadditivity Effects: Spin−Spin Coupling Constants for Tetrafluoroethene in Ternary π ComplexesDel Bene, Janet E. / Alkorta, Ibon / Elguero, José et al. | 2010
- 3718
-
Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical MethodsNguyen, Thanh Lam / Barker, John R. et al. | 2010
- 3731
-
Comment on “The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations”Fishtik, Ilie et al. | 2010
- 3737
-
Reply to the “Comment on ‘The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations’”Schleyer, Paul von Ragué / McKee, W. Chad et al. | 2010
- 3741
-
Comment on “Mechanistic Investigations on the Belousov−Zhabotinsky Reaction with Oxalic Acid Substrate. 2. Measuring and Modeling the Oxalic Acid−Bromine Chain Reaction and Simulating the Complete Oscillatory System”Machado, Priscilla B. / Faria, Roberto B. et al. | 2010
- 3742
-
Reply to the “Comment on ‘Mechanistic Investigations on the Belousov−Zhabotinsky Reaction with Oxalic Acid Substrate. 2. Measuring and Modeling the Oxalic Acid−Bromine Chain Reaction and Simulating the Complete Oscillatory System’”Wittmann, Maria / Noszticzius, Zoltán et al. | 2010