ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Dye Laser Photolysis of n-Pentanal from 280 to 330 nm (English)
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The journal of physical chemistry <Washington, DC> / B
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19980
; 10274-10279
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Title:ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Dye Laser Photolysis of n-Pentanal from 280 to 330 nm
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Contributors:Cronin, Thomas J. ( author ) / Zhu, Lei
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Published in:The journal of physical chemistry <Washington, DC> / B ; 19980 ; 10274-10279
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Place of publication:Washington, DC
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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 19980
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.
- 9675
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LETTERS - Effect of Silyl Substitution on the Frontier Orbitals of DiiminesModelli, Alberto et al.
- 9679
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ARTICLES - DYNAMICS AND RELAXATION - Intramolecular Energy Transfer in Fullerene Pyrazine DyadsGuldi, Dirk M. et al.
- 9686
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ARTICLES - DYNAMICS AND RELAXATION - Vibrational Relaxation Dynamics of trans-Stilbene in the Lowest Excited Singlet State. Pump and Probe Wavelength Dependencies of the Picosecond Time-Resolved Anti-Stokes Raman SpectrumNakabayashi, Takakazu et al.
- 9696
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ARTICLES - DYNAMICS AND RELAXATION - Controlling the Orientation of Hexapole-Selected Hydroxyl (OH) RadicalsHain, Toby D. et al.
- 9702
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ARTICLES - DYNAMICS AND RELAXATION - Periodicity and Chaos in Chemiluminescence: The Ruthenium-Catalyzed Belousov-Zhabotinsky ReactionZeyer, K.-P. et al.
- 9710
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ARTICLES - DYNAMICS AND RELAXATION - Excited-State Proton Transfer of 1-Naphthol in MicellesMandal, Debabrata et al.
- 9715
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ARTICLES - DYNAMICS AND RELAXATION - Infrared Chemiluminescence Study of the Reactions of Hydroxyl Radicals with Formaldehyde and Formyl Radicals with H, OH, NO, and NO2Butkovskaya, N.I. et al.
- 9729
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ARTICLES - DYNAMICS AND RELAXATION - Relaxation Dynamics of Inhomogeneous Spectral Width in Binary Solvents Studied by Transient Hole-Burning SpectroscopyNishiyama, Katsura et al.
- 9734
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ARTICLES - DYNAMICS AND RELAXATION - Femtosecond Time-Resolved CARS Spectroscopy on Binary Gas-Phase Mixtures: A Theoretical and Experimental Study of the Benzene-Toluene SystemRubner, O. et al.
- 9739
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Theoretical Study on Photophysical and Photochemical Properties of a Merocyanine DyeHammam, Essam et al.
- 9745
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Line Width Distributions in Single-Molecule Spectroscopy Due to OpticalKador, Saturation L. et al.
- 9750
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Characterization of Anisotropic Aluminum Magnetic Shielding Tensors. Distorted Octahedral Complexes and Linear MoleculesSchurko, Robert W. et al.
- 9761
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - State-Resolved Studies of Collisional Quenching of Highly Vibrationally Excited Pyrazine by Water: The Case of the Missing V --> RT Supercollision ChannelFraelich, Margaret et al.
- 9772
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Infrared Spectrum of the Nitrosyl Chloride Monomer and Dimer in Solid Nitrogen: Temperature-Induced Mobility of Nitrosyl ChlorideSchriver-Mazzuoli, L. et al.
- 9779
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Infrared Spectroscopy of Intramolecular Hydrogen-Bonded OH Stretching Vibrations in Jet-Cooled Methyl Salicylate and Its ClustersMitsuzuka, Akira et al.
- 9785
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Electronic Absorption Spectra of the Polyacetylene Chains HC2nH, HC2nH-, and HC2n-1N- (nGrutter, M. et al.
- 9791
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Structures of Gas-Phase (C60)n(CN)m Trianions from Reactions of C60 with NaCN in SolutionTuinman, Albert A. et al.
- 9797
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Spectroscopic Studies of Fullerene AggregatesRudalevige, T. et al.
- 9803
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Sequential Ligation of Mg+, Fe+, (c-C5H5)Mg+, and (c-C5H5)Fe+ with Ammonia in the Gas Phase: Transition from Coordination to Solvation in the Sequential Ligation of Mg+Milburn, Rebecca K. et al.
- 9811
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Transition-State Theory Based Modeling of the Dynamics of the O+(4S) + CO2 ReactionSawilowsky, Ellen F. et al.
- 9819
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Trajectory Studies of SN2 Nucleophilic Substitution. 7. F- + CH3Cl --> FCH3 + Cl-Su, Timothy et al.
- 9829
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Solvent Effects on the O2 (a1Dg)-O2(X3Sg-) Radiative Transition: Comments Regarding Charge-Transfer InteractionsPoulsen, Tina D. et al.
- 9833
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Effect of Charge-Transfer Interactions on the Radiative Rate Constant of 1Dg Singlet OxygenDarmanyan, Alexander P. et al.
- 9838
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Antioxidant Chemistry: Hypotaurine-Taurine Oxidation by ChloriteMartincigh, Bice S. et al.
- 9847
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Testing Frontier Orbital Control: Kinetics of OH with Ethane, Propane, and Cyclopropane from 180 to 360KClarke, James S. et al.
- 9858
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Equilibrium Geometry and Properties Of Cyclo((Gly-D-Ala)4) and (Cyclo((Gly-D-Ala)4))2 from Density Functional TheoryJishi, R.A. et al.
- 9863
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - A Theoretical Study of the Mechanism of the Hydride Transfer Reaction between Alkanes and Alkenes Catalyzed by an Acidic ZeoliteBoronat, M. et al.
- 9869
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Ab Initio Study of the Mechanism for the Reaction of CF2 Radicals with OHLiu, Ruifeng et al.
- 9876
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Ab Initio Based Configuration Interaction Calculations on the Low-Lying Electronic States of GaAsManna, Biswabrata et al.
- 9884
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - DFT and ab Initio Study of the Unimolecular Decomposition of the Lowest Singlet and Triplet States of NitromethaneManaa, M.Riad et al.
- 9890
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Computationally Inexpensive Theoretical ThermochemistryCioslowski, Jerzy et al.
- 9901
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Conformational Properties of 1,3-DifluoropropaneWu, D. et al.
- 9906
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Aza-Substituted Thiophene Derivatives: Structures, Dipole Moments, and PolarizabilitiesKassimi, N.El-Bakali et al.
- 9912
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Derivatives of Molecular Valence as a Measure of AromaticityBalawender, Robert et al.
- 9918
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Theoretical Study of the Reaction 1(:CH2) + CHO+ - CH3+ + CODiaz, Natalia et al.
- 9925
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Bifurcated Hydrogen Bonds: Three-Centered InteractionsRozas, Isabel et al.
- 9933
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - An ab Initio and Raman Investigation of Magnesium(II) HydrationPye, Cory C. et al.
- 9944
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic StatesChattaraj, P.K. et al.
- 9949
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Gas-Phase Syntheses of Three Isomeric C5H2 Radical Anions and Their Elusive Neutrals. A Joint Experimental and Theoretical StudyBlanksby, Stephen J. et al.
- 9957
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Conservation of Bond Order during Radical Substitution Reactions: Implications for the BEBO ModelBlowers, Paul et al.
- 9965
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Theoretical Thermochemistry of Homolytic C-C and C-Cl Bond Dissociations in Unbranched PerchloroalkanesCioslowski, Jerzy et al.
- 9970
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Density-Functional Study of the Equilibrium Structures, Vibrational Spectra, and Energetics of CH3OBr and CH3BrOGuha, Sujata et al.
- 9975
-
ARTICLES - GENERAL PHYSICAL CHEMISTRY - A Four-Member Ring Hypervalent Iodine RadicalMiranda, Miguel A. et al.
- 9978
-
ARTICLES - GENERAL PHYSICAL CHEMISTRY - Hydration Energies and Entropies for Mg2+, Ca2+, Sr2+, and Ba2+ from Gas-Phase Ion-Water Molecule Equilibria DeterminationsPeschke, Michael et al.
- 9987
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown EthersPingale, Subhash S. et al.
- 9993
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Laser Productions of Fullerene Ions Promoted by Additive Compounds in Carbon TargetsTang, Zi-Chao et al.
- 9999
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Electronic Spectra of Porphycenes in Rare Gas and Nitrogen MatricesStarukhin, Alexander et al.
- 10007
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Vibronic Activity in the Phosphorescence Spectra of Disklike Aromatic Molecules: A Combined Experimental and Theoretical InvestigationBaunsgaard, D. et al.
- 10017
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Infrared Spectrum of the Ar-NH2+ Ionic ComplexDopfer, O. et al.
- 10025
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Reactions of Laser-Ablated Niobium and Tantalum Atoms with NO. Infrared Spectra of the NMO, M(h1-NO)x (xZhou, Mingfei et al.
- 10032
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Spectroscopic Observation of Isomerization Kinetics in Isotopically Labeled (Benzene)13Easter, David C. et al.
- 10041
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Reactions of Manganese and Rhenium Atoms with NO. Infrared Spectra and Density Functional Calculations of h1 and h2 Addition and Insertion Reaction ProductsAndrews, Lester et al.
- 10051
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Investigation of the Competition between Electron and Energy Transfer in the Quenching of Aromatic Ketones in the Triplet State Using Picosecond Transient Grating SpectroscopyHögemann, Claudia et al.
- 10060
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Experimental and Theoretical Studies of Vanadium Sulfide CationKretzschmar, Ilona et al.
- 10074
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Computational Study of the Kinetics of Hydrogen Abstraction from Fluoromethanes by the Hydroxyl RadicalSchwartz, M. et al.
- 10082
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Mass Accommodation Coefficient of H2SO4 Vapor on Aqueous Sulfuric Acid Surfaces and Gaseous Diffusion Coefficient of H2SO4 in N2-H2OPöschl, Ulrich et al.
- 10090
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Structure of Protonated Ethanol; Thermal Energy Effects Studied by Mass SpectrometryMason, Rod S. et al.
- 10099
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - A Comprehensive Kinetic Study of Thermal Reduction of NO2 by H2Park, J. et al.
- 10106
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Theoretical Study of the Mechanism of the Addition of Diazomethane to Ethylene and Formaldehyde. Comparison of Conventional ab Initio and Density Functional MethodsBranchadell, Vicenç et al.
- 10113
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Vibronic Interactions in Silicon Polyhedra of the Si46 Clathrate CompoundYoshizawa, Kazunari et al.
- 10120
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Exploring the Potential Energy Surface of the Association of Cu+ to Oxaziridine, Nitrosomethane, and FormaldoximeAlcami, M. et al.
- 10128
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - A Quantum Chemical Investigation of the C-O Bond Length and Stretching Mode of the Phenolate AnionSuter, Hans Ulrich et al.
- 10134
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Structure, Stability, and Bonding of BC2N: An ab Initio StudyKar, Tapas et al.
- 10142
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Theoretical Study of the Hydrogen and Chlorine Abstraction from Chloromethanes by Silyl and Trichlorosilyl Radicals: A Comparison between the Hartree-Fock Method, Perturbation Theory, and Density Functional TheoryBottoni, Andrea et al.
- 10151
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Structural Consequences of p-Donation by NR2 Groups: Ab Initio Study of Tetrakis(dimethylamino)ethylene (TDAE) and Its Unsubstituted AnalogFleurat-Lessard, Paul et al.
- 10159
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Substituent Effects on Oxidative Addition for Coordinatively Unsaturated d8 ML3. Mechanistic and Thermodynamic ConsiderationsSu, Ming-Der et al.
- 10167
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - The Charge Transfer Fukui Function: Extension of the Finite-Difference Approach to Reactive SystemsKorchowiec, Jacek et al.
- 10173
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - A Cryospectroscopic Study of the van der Waals Complexes between Vinyl Fluoride and Boron Trifluoride: Evidence for the Existence of s and p ComplexesHerrebout, W.A. et al.
- 10182
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY - Regional Matching of Atomic Softnesses in Chemical Reactions: A Two-Reactant Charge Sensitivity StudyChandra, A.K. et al.
- 10189
-
ARTICLES - GENERAL PHYSICAL CHEMISTRY - Gas-Phase Chemistry of NHxCly+ 1. Structure, Stability, and Reactivity of Protonated MonochloramineRicci, Andreina et al.
- 10195
-
ARTICLES - DYNAMICS AND RELAXATION - Prompt and Delayed Dissociation of Energy-Rich Larger MoleculesRemacle, F. et al.
- 10199
-
ARTICLES - DYNAMICS AND RELAXATION - Dependence of Calculated Product Rotational Polarizations on the Scattering Angle for the O(1D) + HCl ReactionAlvarino, J.M. et al.
- 10204
-
ARTICLES - DYNAMICS AND RELAXATION - Product Rotational Polarization in Photo-initiated Bimolecular Reactions A+BC: Dependence on the Character of the Potential Energy Surface for Different Mass CombinationsWang, Ming-Liang et al.
- 10211
-
ARTICLES - DYNAMICS AND RELAXATION - Ultrafast Charge Transfer in Amino-Substituted Boron Dipyrromethene Dyes and Its Inhibition by Cation Complexation: A New Design Concept for Highly Sensitive Fluorescent ProbesKollmannsberger, Matthias et al.
- 10221
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ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Matrix Infrared Study of O-Initiated Atomic Oxidation of CH3Cl: Identification of the Triplet CH3Cl***O ComplexSchriver-Mazzuoli, L. et al.
- 10230
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Relative Intensities of Nonequivalent CH Bonds in the Local Mode Overtone Spectra of 1,3- and 1,4-CyclohexadieneBellaiche-Sharpe, P. et al.
- 10238
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Characterization of the Reaction Products of Laser-Ablated Early Lanthanide Metal Atoms with Dinitrogen. Infrared Spectra of LnN, LnN2, (LnN)2, and Ln(NN)x MoleculesWillson, Stephen P. et al.
- 10250
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Matrix Infrared Spectra and Density Functional Calculations of Co(CO)x- (xZhou, Mingfei et al.
- 10258
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Negative-Ion Photoelectron Spectrum of Tricarbonyl(h5-methylcyclopentadienyl)manganate(0)Martel, A.A. et al.
- 10261
-
ARTICLES - SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS - Far-Infrared, Combination Band, and Raman Spectra of the Ring-Puckering Vibration of 1,4-Disilacyclohexa-2,5-dieneRosario, Arnold del et al.
- 10265
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Analyzing Chaotic Behavior in a Belousov -- Zhabotinskyi Reaction by Using a Global Vector Field ReconstructionLetellier, C. et al.
- 10274
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Dye Laser Photolysis of n-Pentanal from 280 to 330 nmCronin, Thomas J. et al.
- 10280
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Effect of HNO3 and HCl on D2O Desorption Kinetics from Crystalline D2O IceLivingston, Frank E. et al.
- 10289
-
ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Atmospheric Oxidation of Toluene in a Large-Volume Outdoor Photoreactor: In Situ Determination of Ring-Retaining Product YieldsKlotz, Björn et al.
- 10300
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ARTICLES - KINETICS: ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY - Real-Time Kinetic Measurements of the Condensation and Evaporation of D2O Molecules on Ice at 140 K < T 220 KChaix, Laurent et al.
- 10310
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY A Periodic Density Functional Theory and Hartree -- Fock Study of Alkali Halides with Gaussian OrbitalsSandrone, Giovanni et al.
- 10318
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Quantum Chemistry Based Force Field for Simulations of Poly(propylene oxide) and Its OligomersSmith, Grant D. et al.
- 10324
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Molecular Dynamics Investigation of Homogeneous Nucleation in the Freezing of Selenium HexafluorideSantikary, Prakriteswar et al.
- 10333
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Proton-Assisted Electron TransferPeluso, Andrea et al.
- 10340
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Born -- Oppenheimer ab Initio QM-MM Dynamics Simulations of Na+ and K+ in Water: From Structure Making to Structure Breaking EffectsTongraar, Anan et al.
- 10348
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Theoretical Studies of the Structure, Tautomerism, and Vibrational Spectra of 3-Amino-5-nitro-1,2,4-triazoleSorescu, Dan C. et al.
- 10358
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY A Potential Function for Describing Intermolecular Interactions in the Hydroxylamine DimerCabaleiro-Lago, Enrique M. et al.
- 10366
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY XSOL, a Combined Integral Equation (XRISM) and Quantum Mechanical Solvation Model: Free Energies of Hydration and Applications to Solvent Effects on Organic EquilibriaShao, Lei et al.
- 10374
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Reverse Watson -- Crick Isocytosine -- Cytosine and Guanine -- Cytosine Base Pairs Stabilized by the Formation of the Minor Tautomers of Bases. An ab Initio Study in the Gas Phase and in a Water ClusterZhanpeisov, Nurbosyn U. et al.
- 10380
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY An ab Initio Model System Investigation of the Proposed Mechanism for Activation of Peroxidases: Cooperative Catalytic Contributions from the Ion and Microsolvent WaterWoon, David E. et al.
- 10385
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Laser-lnduced NMR Shift for Hg199 AtomLi, Li et al.
- 10391
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Ab Initio Molecular Orbital Calculations for the N(2D) + Ethylene ReactionTakayanagi, Toshiyuki et al.
- 10399
-
ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional TheoryMorgon, Nelson H. et al.
- 10404
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range BehaviorKafafi, Sherif A. et al.
- 10414
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrOm(OH)n (m, nEspelid, Øystein et al.
- 10424
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Heats of Formation of GaCl3 and Its FragmentsBauschlicher Jr, Charles W. et al.
- 10430
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin -- Orbit CalculationsKoseki, Shiro et al.
- 10436
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ARTICLES - MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY Theoretical Studies of Carbocations in Ion Pairs. Part 3. The tert-Butyl Cation in an Ionic AggregateFarcasiu, Dan et al.
- 10442
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ARTICLES - ADDITIONS AND CORRECTIONS - Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range BehaviorKafafi, Sherif A. et al.