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- A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO 2 reaction
- A five-dimensional quantum dynamics study of the F (2P) +C H4 reaction
- A new synthesis of 6-oxopyrimidinium-4-olates. Theoretical study of the regioselective cycloaddition of arylisocyanates with A 1,3-thiazolium-4-olate system
- A proposal for avoiding overestimation in the counterpoise basis set superposition error. Application to diatomic van der Waals systems
- A qct study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the o(3p) + ch4 (vi = 0, 1; i = 1, 3) reaction
- A quasi-classical trajectory study of the product energy partition and rovibrational distribution for the H + CD4 reaction
- Ab initio and variational transition-state theory study of the CF3CF2OCH3 + OH reaction using integrated methods: Mechanism and kinetics
- Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction
- Ab initio evaluation of the barrier height. Theoretical rate constant of the NH3 + H → NH2 + H2 reaction
- Ab initio study of the structures and thermodynamic properties of some gem-disubstituted propyl radicals. The effects of ethyl groups on the stabilization energies of these disubstituted radicals
- Absolute and relative-rate kinetics experiments and direct dynamics computations for the reaction of Br atoms with CH2ClBr
- Analysis of certain factors in the direct dynamics method: Variational rate constant of the NH3+OH→NH2+H2O reaction
- Analytical potential energy surface and dynamics for the OH + CH3OH reaction
- Analytical potential energy surface for the reaction with intermediate complexes NH 3 + Cl → NH 2 + HCl: Application to the kinetics study
- Analytical potential energy surface and kinetics of the NH3 + H -NH2 + H2 hydrogen abstraction and the ammonia inversion reactions
- Analytical potential energy surface describing abstraction reactions in asymmetrically substituted polyatomic systems of type CX3y + A→ products
- Analytical potential energy surface for the CH4 + O(3P) → CH3 + OH reaction. Thermal rate constants and kinetic isotope effects
- Analytical potential energy surface for the GeH4+H→GeH3+H2 reaction: Thermal and vibrational-state selected rate constants and kinetic isotope effects
- Analytical potential energy surface for the NH3+H↔NH2+H2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates
- Analytical potential energy surface for the CH4+Cl→CH3+CIH reaction: Application of the variational transition state theory and analysis of the kinetic isotope effects
- Analytical surface for the reaction with no saddle-point NH3 + F → NH2 + FH. Application of variational transition state theory
- Basis set superposition effects in electronic Populations Calculated on Hydrogen Bonded Systems
- Bond and mode selectivity in the OH + NH2D reaction: A quasi-classical trajectory calculation
- CO2 Vibrational State Distributions from Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision
- Capability of LEP-type surfaces to describe noncollinear reactions. 2. Polyatomic systems
- Capability of LEPS surfaces to describe the kinetics and dynamics of non-collinear reactions
- Científicos, investigaciones y opiniones
- Classical description in a quantum spirit of the prototype four-atom reaction OH + D2
- Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method
- Comment on correlated Dynamics of the O(3P) + CHD3(v =0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study
- Complexes and saddle point structures, vibrational frequencies and relative energies of intermediates for CH2Br + HBr ⇔ CH3Br + Br
- Computational chemistry of polyatomic reaction kinetics and dynamics: The quest for an accurate CH5 potential energy surface
- Constructing potential energy surfaces for polyatomic systems: Recent progress and new problems
- Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review
- Dual-level direct dynamics calculations of the reaction rates for a jahn-teller reaction: Hydrogen abstraction from CH4 or CD4 by O(3P)
- Dual-level reaction-path dynamics (the III approach to VTST with semiclassical tunneling). Application to OH + NH3 → H2O + NH2
- Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies
- Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface
- Elementos de termoquímica teórica: elaboración y aplicaciones de una tabla de energías de enlace medias
- Erratum: QCT and QM calculations of the Cl( 2P) + NH 3 reaction: Influence of the reactant well on the dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) DOI: 10.1039/c2cp00008c)
- Erratum: Theoretical study of intermediate complexes and the saddle point for NH3 + OH → NH2 + H2O (Journal of Physical Chemistry (1993) 97, (9130))
- Estudio bibliométrico de la literatura científica sobre actitud hacia la ciencia (1965-1995)
- F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface
- FULL-DIMENSIONAL POTENTIAL ENERGY SURFACE AND DYNAMICS OF THE OH + CH3SH GAS-PHASE REACTION
- Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory study
- Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects
- Full-dimensional potential energy surface for the H + CH3OH reaction. Theoretical kinetics and dynamics study
- Global potential energy surface and dynamics for the OH + CH3OH reaction
- Global potential energy surface and product pair-correlated distributions for the F(2P) + SiH4reaction-comparison with experiments
- Importance of quantum effects for C-H bond activation reactions
- Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case
- Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates
- Isotope effects on the dynamics properties and reaction mechanism in the CL(2P) + NH3 reaction: A QCT and QM study
- Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
- Kinetics and dynamics study of the Cl(2P) + CH3OH reaction based on an analytical potential energy surface
- Kinetics and dynamics study of the OH + C2H6→ H2O + C2H5reaction based on an analytical global potential energy surface
- Kinetics and dynamics study of the H + CCl4 → HCl(v′, j′) + CCl3 reaction
- Kinetics and dynamics of the NH3 H → NH2 H 2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering
- Kinetics study of the OH + SiH4 hydrogen abstraction reaction: A theoretical analysis
- Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new: Ab initio analytical full-dimensional potential energy surface
- Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface
- La investigación desde la Enseñanza Secundaria
- Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory
- Münchnone-alkene cycloadditions: Deviations from the FMO theory. Theoretical studies in the search of the transition state
- New analytical potential energy surface for the F(2P) + CH 4 hydrogen abstraction reaction: Kinetics and dynamics
- New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects
- New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces
- New theoretical value of the enthalpy of formation of the OOH radical
- New theoretical value of the enthalpy of formation of the CH2OH radical
- On the accuracy of an analytical potential energy surface for the CH 4 + Cl reaction and the quasi-classical trajectory calculations for thermal rate constants
- On the energy-dependence of the excitation functions of the H+CH4 and H+CD4 reactions
- Pair-correlated speed distributions for the OH+CH4/CD4 reactions: Further remarks on their classical trajectory calculations in a quantum spirit
- Polyatomic systems. The quest for potential energy surfaces
- PotLib 2023: New version of a potential energy surface library for chemical systems
- Potential energy surface for asymmetrically substituted reactions of type CWXYZ + A. kinetics study
- Potential energy surface, kinetics, and dynamics study of the Cl+C H 4 →hCl+C H3 reaction
- Potential energy surface for the CCl 4+H→ CCl 3+ClH reaction: Kinetics and dynamics study
- Potential energy surface for the F(2P3/2, 2P1/2) + CH4 hydrogen abstraction reaction. kinetics and dynamics study
- Potential energy surface for the CH3+HBr→CH4+Br hydrogen abstraction reaction: Thermal and state-selected rate constants, and kinetic isotope effects
- Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3
- Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH
- Product Translational and Vibrational Distributions for the OH/OD + CH4/CD4 Reactions from Quasiclassical Trajectory Calculations. Comparison with Experiment
- Product angular distribution for the H + CD4 → HD + CD 3 reaction
- Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations
- QCT and QM calculations of the Cl(2P) + NH3 reaction: Influence of the reactant well on the dynamics
- QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface
- QCT dynamics study of OH/OD + GeH4 reactions. the problem of water bending excitation
- QCT study of the vibrational and translational role in the H + C2H6(ν 1, ν 2, ν 5, ν 7, ν 9 and ν 10) reactions
- Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment
- Quasi-classical trajectory study of the CN + NH3 reaction based on a global potential energy surface
- Quasi-classical trajectory study of the water vibrational distribution for the polyatomic OH/OD + NH3 reactions: Comparison with experiment
- Quasi-classical trajectory study of the vibrational and translational effects on the O(3P) + CD4 reaction
- Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl( 2P) + NH 3 reaction
- Quasi-classical trajectory calculations of the hydrogen abstraction reaction H + NH3
- Quasi-classical trajectory study of the hydrogen abstraction F + CHD3 reaction: A state-to-state dynamics analysis
- Quasi-classical trajectory calculations in asymmetrically substituted polyatomic systems of the type a + CX3Y → products: The H + CH3Cl hydrogen abstraction reaction channel
- Quasi-classical trajectory study of the F + CD4 reaction dynamics
- Quasi-classical trajectory calculations analyzing the dynamics of the C-H stretch mode excitation in the H + CHD3 reaction
- Quasi-classical trajectory calculations analyzing the reactivity and dynamics of asymmetric stretch mode excitations of methane in the H + CH 4 reaction
- Quasi-classical trajectory calculations analyzing the role of bending mode excitations of methane in the Cl + CH4 reaction
- Quasiclassical Trajectory Study on the Role of CH-Stretching Vibrational Excitation in the F(2P) + CHD3(v1=0,1) Reactions
- Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O(3P) + CH4(ν 3= 1) → OH + CH3reaction on an analytical potential energy surface. Comparison with experiment
- Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F+CH2D2 reaction
- Quasiclassical trajectory calculations comparing the reactivity and dynamics of symmetric and asymmetric stretch and the role of the bending mode excitations of methane in the Cl+CH4 reaction
- RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method
- Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an: Ab initio based full-dimensional potential energy surface
- Reaction-path and dual-level dynamics calculations of the CH3F + OH reaction
- Reaction-path dynamics calculations of the NEb + O(3P) hydrogen abstraction reaction
- Reaction-path dynamics calculations of the Cl + NH3 hydrogen abstraction reaction: The role of the intermediate complexes
- Reaction-path dynamics calculations using integrated methods. The CF3CH3 + OH hydrogen abstraction reaction
- Recalibration of two earlier potential energy surfaces for the CH4 + H → CH3 + H2 reaction. Application of variational transition-state theory and analysis of the kinetic isotope effects using rectilinear and curvilinear coordinates
- Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction
- Reduced dimensionality quantum scattering calculations on the F + CH 4 → FH + CH3 reaction
- Reliability of the single-point calculation technique at characteristic points of the potential energy surface
- Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH2 and GeH3) reactions: theory/experimental comparison
- Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6 → HF(v) + C2H5 reaction
- Role of the C-H stretch mode excitation in the dynamics of the Cl + CHD3 reaction: A quasi-classical trajectory calculation
- Role of the Vibrational and Translational Energies in the CN(v)+C2H6(ν1, ν2, ν5 and ν9) Reactions. A Theoretical QCT Study
- Role of vibrational and translational energy in the OH + NH3 reaction: A quasi-classical trajectory study
- Simulation of experimental imaging results for four isotopic variants of the OH + CH4 reaction with a simple and relatively accurate theoretical approach
- Simulation of the experimental imaging results for the OH + CHD3 reaction with a simple and accurate theoretical approach
- State-to-state dynamics of the Cl(2P) + C2H6(ν 5, ν 1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions
- State-to-state dynamics analysis of the F + CHD3 reaction: A quasiclassical trajectory study
- State-to-state quasi-classical trajectory study of the F + CH2D2 reaction
- Superficies de energía potencial y reactividad química
- Superficies de energía potencial y reactividad química
- Superficies de energía potencial y reactividad química
- The CN + C2H6 reaction. Dynamics study based on an analytical full-dimensional potential energy surface.
- The CN(X2Σ+) + C2H6 reaction: Dynamics study based on an analytical full-dimensional potential energy surface
- The OH + CH3SH process: Potential energy surface and theoretical dynamics study
- The SiH4+H→SiH3+H2 reaction: Potential energy surface, rate constants, and kinetic isotope effects
- The Trapping of the OH Radical by Coenzyme Q. A Theoretical and Experimental Study
- The abstraction reaction of H and C-H stretch excited CHD3: A QCT study on an ab initio based potential energy surface
- The hydrogen abstraction reaction H+ CH4. II. Theoretical investigation of the kinetics and dynamics
- The hydrogen abstraction reaction H + C2H6 → H2(: V, j) + C2H5. Part II. Theoretical kinetics and dynamics study
- The hydrogen abstraction reaction H + C2H6 → H2(: V, j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations
- The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit to ab initio calculations
- The hydrogen abstraction reaction H+ CH4. I. New analytical potential energy surface based on fitting to ab initio calculations
- The method of Gaussian weighted trajectories. V. on the 1GB procedure for polyatomic processes
- The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules
- The performance of the IMOMO and IMOHC integrated methods in predicting geometry, frequency and energy of reaction and activation in hydrogen abstraction reactions
- Theoretical C-H Bond Dissociation Enthalpies for CH3Br and CH2ClBr
- Theoretical C-H bond dissociation enthalpies for CH3OCl and CH3OBr
- Theoretical Enthalpies of Formation and O-H Bond Dissociation Enthalpy of an Ubiquinol Model and Its Free Radical
- Theoretical Kinetics Study of the F(2P) + NH3Hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) DOI: 10.1021/jp4118453)
- Theoretical Kinetics Study of the OH + CH3SH Reaction Based on an Analytical Full‐Dimensional Potential Energy Surface
- Theoretical Study of the Trapping of the OOH Radical by Coenzyme Q
- Theoretical Study of the Pair-Correlated F + CHD3(v = 0,ν1 = 1) Reaction: Effect of CH Stretching Vibrational Excitation
- Theoretical and experimental revision of the water bending excitation in the OH/OD + GeH4 reactions
- Theoretical approach to the thermochemistry and barrier heights of the first steps of the radical and anionic polymerization of ethene and formaldehyde
- Theoretical enthalpies of formation of large compounds using integrated methods
- Theoretical enthalpies of formation and C-H bond dissociation enthalpies of n-bromopropane and its free radicals
- Theoretical enthalpies of formation and O-H bond dissociation enthalpy of an α-tocopherol model and its free radical
- Theoretical enthalpies of formation for atmospheric hydroxycarbonyls
- Theoretical enthalpies of formation of ROX (R=H, CH3; X=F, Cl, Br) compounds
- Theoretical enthalpy of formation of the acetonyl radical
- Theoretical enthalpy of formation of the CH2CH2OH radical
- Theoretical kinetics analysis of the OH + CH3OH hydrogen abstraction reaction using a full-dimensional potential energy surface
- Theoretical kinetics study of the O(3P) + CH4/CD 4 hydrogen abstraction reaction: The role of anharmonicity, recrossing effects, and quantum mechanical tunneling
- Theoretical kinetics study of the F(2P) + NH3 hydrogen abstraction reaction
- Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms
- Theoretical rate constants: on the error cancellation using conventional transition-state theory and Wigner's tunnelling correction
- Theoretical simulation of experimental imaging results for the isotopic H + CH4/CD4 reactions
- Theoretical study of the [ClHCl] pre-reactive complex
- Theoretical study of the antioxidant activity of vitamin E: Reactions of α-tocopherol with the hydroperoxy radical
- Theoretical study of the O(3P) + SiH4 reaction: global potential energy surface, kinetics and dynamics study
- Theoretical study of the Cl(2P) + SiH4reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment
- Theoretical study of the O(3P) + C2H6reaction based on a new: Ab initio -based global potential energy surface
- Theoretical study of the CH4+F→CH3FH reaction. I. Ab initio reaction path
- Theoretical study of the CH4+F→CH3+FH reaction. II. Semiempirical surfaces
- Theoretical study of intermediate complexes and the saddle point for NH3 + OH → NH2 + H2O
- Theoretical study of the F + NH3 and F + ND3 reactions: Mechanism and comparison with experiment
- Theoretical value of the enthalpy of formation of methyl fluoride
- Theoretical values of the enthalpies of formation of the SH and HSO radicals
- Theoretical values of the enthalpies of formation of the NHx (x = 1,2,3) compounds. Importance of the core-correlation effects
- Thermochemistry data from kinetics results: A test of quality of the potential energy surface
- Transition state theory and Eckart's tunnelling factor: a good approximation for the calculation of bimolecular rate constants?
- Trapping of the OH radical by α-tocopherol: A theoretical study
- Understanding the activation energy trends for the C2H4+OH→C2H4OH reaction by using canonical variational transition state theory
- VTST and RPMD kinetics study of the nine-body X + C2H6(X ≡ H, Cl, F) reactions based on analytical potential energy surfaces
- Variational transition state calculations of the CH2F2 + OH hydrogen abstraction reaction
- Variational transition-state theory calculation using the direct dynamics method: NH3+H→NH2+H2 reaction
- Vibrational distribution and dynamics study of the HCN(v 1, v 2, v 3) product in the CN + CH4 hydrogen abstraction reaction
- Vibrational versus translational energies in the F + CH4 reaction: A comparison with the F + CH2D2 reaction using quasi-classical trajectory methods
- Vibrational versus translational energies in the H + CCl4 reaction: A quasi-classical trajectory study
- Vibrational, rotational and translational effects on the OH(v, j) + CH4(v 1, v 2, v 3, v 4) dynamics reaction: a quasi-classical trajectory study
- Étude Théorique de Réactions de Couplage de Radicaux Libres
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