A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems (Unknown)
- New search for: Sebastiani, Daniel
- New search for: Parrinello, Michele
- New search for: Sebastiani, Daniel
- New search for: Parrinello, Michele
In:
The Journal of Physical Chemistry A
;
105
, 10
;
1951-1958
;
2001
- Article (Journal) / Electronic Resource
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Title:A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems
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Additional title:J. Phys. Chem. A
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Contributors:Sebastiani, Daniel ( author ) / Parrinello, Michele ( author )
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Published in:The Journal of Physical Chemistry A ; 105, 10 ; 1951-1958
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Publisher:
- New search for: American Chemical Society
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Publication date:2001-03-15
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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:Unknown
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Source:
Table of contents – Volume 105, 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.
- 1677
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Direct Observation of Resonance Motion in Complex Elimination Reactions: Femtosecond Coherent Dynamics in Reduced SpaceKötting, Carsten / Diau, Eric W.-G. / Baldwin, John E. / Zewail, Ahmed H. et al. | 2001
- 1683
-
Ultrafast Surface Dynamics Studied with Femtosecond Sum Frequency GenerationRoke, Sylvie / Kleyn, Aart W. / Bonn, Mischa et al. | 2001
- 1687
-
Femtosecond Fluorescence Anisotropy Studies of Solvation-Induced Intraligand Charge Transfer in Photoexcited Aluminum(III) Tris(8-hydroxyquinoline)van Veldhoven, E. / Zhang, H. / Glasbeek, M. et al. | 2001
- 1693
-
Evidence of a Double Surface Crossing between Open- and Closed-Shell Surfaces in the Photodissociation of Cyclopropyl IodideArnold, Pamela A. / Cosofret, Bogdan R. / Dylewski, Scott M. / Houston, Paul L. / Carpenter, Barry K. et al. | 2001
- 1702
-
Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water MixtureVishnyakov, Aleksey / Lyubartsev, Alexander P. / Laaksonen, Aatto et al. | 2001
- 1711
-
Map for the Relaxation Dynamics of Hot Photoelectrons Injected into Liquid Water via Anion Threshold Photodetachment and above Threshold Solvent IonizationVilchiz, Victor H. / Kloepfer, Jeremiah A. / Germaine, Amy C. / Lenchenkov, Victor A. / Bradforth, Stephen E. et al. | 2001
- 1724
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Solvent−Solute Interactions Probed by Picosecond Transient Raman Spectroscopy: Vibrational Relaxation and Conformational Dynamics in S1 trans-4,4‘-DiphenylstilbeneLeonard, James D. / Gustafson, Terry L. et al. | 2001
- 1731
-
Excited-State Intramolecular Proton Transfer in 10-Hydroxybenzo[h]quinolineChou, Pi-Tai / Chen, Youn-Chan / Yu, Wei-Shan / Chou, Yi-Hsuan / Wei, Ching-Yen / Cheng, Yi-Ming et al. | 2001
- 1741
-
Reaction Dynamics of a Photochromic Fluorescing DithienyletheneErn, J. / Bens, A. T. / Martin, H.-D. / Mukamel, S. / Tretiak, S. / Tsyganenko, K. / Kuldova, K. / Trommsdorff, H. P. / Kryschi, C. et al. | 2001
- 1750
-
An Extremely Small Reorganization Energy of Electron Transfer in Porphyrin−Fullerene DyadImahori, Hiroshi / Tkachenko, Nikolai V. / Vehmanen, Visa / Tamaki, Koichi / Lemmetyinen, Helge / Sakata, Yoshiteru / Fukuzumi, Shunichi et al. | 2001
- 1757
-
Synthesis and Excited State Dynamics of μ-Oxo Group IV Metal Phthalocyanine Dimers: A Laser Photoexcitation StudyPelliccioli, Anna Paola / Henbest, Kevin / Kwag, Gwanghoon / Carvagno, Terri R. / Kenney, Malcolm E. / Rodgers, Michael A. J. et al. | 2001
- 1767
-
Time-Resolved Area-Normalized Emission Spectroscopy (TRANES): A Novel Method for Confirming Emission from Two Excited StatesKoti, A. S. R. / Krishna, M. M. G. / Periasamy, N. et al. | 2001
- 1772
-
An Infrared and X-ray Absorption Study of the Equilibria and Structures of Chromate, Bichromate, and Dichromate in Ambient Aqueous SolutionsHoffmann, Markus M. / Darab, John G. / Fulton, John L. et al. | 2001
- 1783
-
Electronic Structures of Very Strong, Neutral BasesNovak, Igor / Wei, Xuming / Chin, Wee Shong et al. | 2001
- 1789
-
Solvation of Mg(ClO4)2 in Deuterated Acetonitrile Studied by Means of Vibrational SpectroscopyCha, Jae-Nam / Cheong, Byeong-Seo / Cho, Han-Gook et al. | 2001
- 1797
-
Quasiclassical Kinetics of the H2 + H2 Reaction and DissociationCeballos, A. / Garcia, E. / Rodriguez, A. / Laganà, A. et al. | 2001
- 1805
-
Determination of Rate Constants of Formation of O2(1Σg + ), O2(1Δg), and O2(3Σg -) in the Quenching of Triplet States by O2 for Compounds with Incomplete Intersystem Crossing †Shafii, Farokh / Schmidt, Reinhard et al. | 2001
- 1811
-
Charge-Transfer and Non-Charge-Transfer Processes Competing in the Sensitization of Singlet Oxygen: Formation of O2(1Σg +), O2(1Δg), and O2(3Σg -) during Oxygen Quenching of Triplet Excited Naphthalene Derivatives †Schmidt, Reinhard / Shafii, Farokh / Schweitzer, Claude / Abdel-Shafi, Ayman A. / Wilkinson, Francis et al. | 2001
- 1818
-
Observation of the Turnover between the Solvent Friction (Overdamped) and Tunneling (Nonadiabatic) Charge-Transfer Mechanisms for a Au/Fe(CN)6 3-/4- Electrode Process and Evidence for a Freezing Out of the Marcus BarrierKhoshtariya, Dimitri E. / Dolidze, Tina D. / Zusman, Leonid D. / Waldeck, David H. et al. | 2001
- 1830
-
Kinetic Study of the Mechanism of the Low-Temperature Pyrolysis of Vinyl BromideLaws, Patricia Ann / Hayley, Bradley D. / Anthony, Lori M. / Roscoe, John M. et al. | 2001
- 1838
-
Infrared Spectroscopic Investigation of the Heterogeneous Reaction of HNO3 and NaCl(100)Sporleder, David / Ewing, George E. et al. | 2001
- 1847
-
Ab Initio MO Study of the Triplet C3H4 Potential Energy Surface and the Reaction of C(3Pj) with Ethylene, C2H4Le, Trung Ngoc / Lee, Hwa-yu / Mebel, Alexander M. / Kaiser, Ralf I. et al. | 2001
- 1857
-
Regioreversed Thermal and Photochemical Reduction of 10-Methylacridinium and 1-Methylquinolinium Ions by Organosilanes and OraganostannanesFukuzumi, Shunichi / Fujita, Morifumi / Noura, Souta / Ohkubo, Kei / Suenobu, Tomoyoshi / Araki, Yasuyuki / Ito, Osamu et al. | 2001
- 1869
-
A Combined Experimental and Theoretical Study of the Homogeneous, Unimolecular Decomposition Kinetics of 3-Chloropivalic Acid in the Gas PhaseChuchani, Gabriel / Rotinov, Alexandra / Andrés, Juan / Domingo, Luís R. / Safont, V. Sixte et al. | 2001
- 1876
-
Spectroscopy of Hydrothermal Reactions 15. The pH and Counterion Effects on the Decarboxylation Kinetics of the Malonate SystemGunawardena, N. R. / Brill, T. B. et al. | 2001
- 1882
-
Collision-Induced Dissociation in Quadrupole Ion Traps: Application of a Thermal Model to Diatomic IonsGoeringer, Douglas E. / Duckworth, Douglas C. / McLuckey, Scott A. et al. | 2001
- 1890
-
Infrared Spectroscopic Studies of Binary Solutions of Nitric Acid and Water and Ternary Solutions of Nitric Acid, Sulfuric Acid, and Water at Room Temperature: Evidence for Molecular Nitric Acid at the SurfaceYang, Husheng / Finlayson-Pitts, Barbara J. et al. | 2001
- 1897
-
Silylene Does React with Carbon Monoxide: Some Gas-Phase Kinetic and Theoretical StudiesBecerra, Rosa / Cannady, J. Pat / Walsh, Robin et al. | 2001
- 1904
-
Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters: The Equilibrium Structures of Trimer, Tetramer, and PentamerGonzalez, Carlos / Lim, Edward C. et al. | 2001
- 1909
-
Molecular Dynamics Simulation of Liquid H2O, MeOH, EtOH, Si(OMe)4, and Si(OEt)4, as a Function of Temperature and PressurePereira, J. C. G. / Catlow, C. R. A. / Price, G. D. et al. | 2001
- 1926
-
Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock ResultsKristyán, Sándor / Ruzsinszky, Adrienn / Csonka, Gábor I. et al. | 2001
- 1934
-
Theoretical Study of Uracil Tautomers. 2. Interaction with WaterKryachko, Eugene S. / Nguyen, Minh Tho / Zeegers-Huyskens, Thérèse et al. | 2001
- 1944
-
Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition StatesKobko, Nadya / Dannenberg, J. J. et al. | 2001
- 1951
-
A New ab-Initio Approach for NMR Chemical Shifts in Periodic SystemsSebastiani, Daniel / Parrinello, Michele et al. | 2001
- 1959
-
Fukui Indices from Perturbed Kohn−Sham Orbitals and Regional Softness from Mayer Atomic ValencesMineva, T. / Parvanov, V. / Petrov, I. / Neshev, N. / Russo, N. et al. | 2001
- 1968
-
Direct Dynamic Studies on Tropospheric Reactivity of Fluorinated Ethanes: Scope and Limitations of the General Reaction Parameter MethodSekušak, S. / Sabljić, A. et al. | 2001
- 1979
-
Theoretical Studies on the Potential Energy Surfaces of N8 ClustersLi, Qian Shu / Wang, Li Jie et al. | 2001
- 1983
-
An Accurate Description of the LiNe X 2Σ+, A 2Π, and B 2Σ+ StatesKerkines, Ioannis S. K. / Mavridis, Aristides et al. | 2001
- 1988
-
Electronic Structure-Factor, Density Matrices, and Electron Energy Loss Spectroscopy of Conjugated OligomersChernyak, V. / Volkov, S. N. / Mukamel, S. et al. | 2001
- 2005
-
Methane to Methanethiol Conversion by FeS+. A Combined Experimental and Theoretical Study†Bärsch, Susanne / Schröder, Detlef / Schwarz, Helmut / Armentrout, P. B. et al. | 2001
- 2015
-
Thermal Decomposition Pathways and Rates for Silane, Chlorosilane, Dichlorosilane, and TrichlorosilaneWalch, Stephen P. / Dateo, Christopher E. et al. | 2001
- 2023
-
Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes: Toward a First Solvation Shell ModelVisentin, Thierry / Kochanski, Elise / Moszynski, Robert / Dedieu, Alain et al. | 2001
- 2031
-
Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field StudyVisentin, Thierry / Kochanski, Elise / Moszynski, Robert / Dedieu, Alain et al. | 2001
- 2039
-
Proton Potential in AcetylacetoneMavri, Janez / Grdadolnik, Jože et al. | 2001
- 2045
-
Proton Transfer Dynamics in Acetylacetone: A Mixed Quantum-Classical Simulation of Vibrational SpectraMavri, Janez / Grdadolnik, Jože et al. | 2001
- 2052
-
New Insights in Chemical Reactivity by Means of Electron Pairing AnalysisPoater, Jordi / Solà, Miquel / Duran, Miquel / Fradera, Xavier et al. | 2001
- 2064
-
Charge-Transfer Complexes between the Amines (CH3) n NH3- n (n = 0−3) and the ClF Molecule: An ab Initio and Density Functional Study on the Intermolecular InteractionKarpfen, Alfred et al. | 2001
- 2073
-
Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations: 2. High Accuracy Enthalpies of Formation of Alcohols and EthersDeTar, DeLos F. et al. | 2001
- 2085
-
Molecular Structure of 2-Butanimine, an Unstable Imine, as Studied by Gas Electron Diffraction Combined with MP2 and DFT CalculationsEgawa, Toru / Konaka, Shigehiro et al. | 2001
- 2091
-
Quantum Chemical Characterization of Singlet and Triplet DidehydroindenesCramer, Christopher J. / Thompson, Jason et al. | 2001
- 2099
-
Optimal Control of Catalytic Methanol Conversion to FormaldehydeFaliks, A. / Yetter, R. A. / Floudas, C. A. / Bernasek, S. L. / Fransson, M. / Rabitz, H. et al. | 2001
- 2106
-
Photochemistry of 2,2,4,4-Tetramethyl-3-thietan-1-ylidene: A Heterocyclic Carbene with an Unusually Short Lifetime and Evidence for a Nonclassical StructureSnoonian, John R. / Platz, Matthew S. et al. | 2001
- 2112
-
Synthesis of Monomeric Me2GaD via a β-Hydrogen Elimination at High Temperatures. A Matrix-Isolation StudyMüller, Jens / Wittig, Bob / Bendix, Sabine et al. | 2001
- 2117
-
A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base ConceptRoy, Ram Kinkar / Tajima, Nobuo / Hirao, Kimihiko et al. | 2001
- 2125
-
Comment on “Experimental Determination of the Dependence of OH Radical Yield on Photon Energy: A Comparison with Theoretical Simulations” by Fulford et al. (J. Phys. Chem. A 1999, 103, 11345−11349)Meesungnoen, Jintana / Filali-Mouhim, Abdelali / Mankhetkorn, Samlee / Jay-Gerin, Jean-Paul et al. | 2001