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- A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO 2 reaction
- A new QM/MM method oriented to the study of ionic liquids
- A sequential acid-base mechanism in the interstellar medium: The emergence of cis-formic acid in dark molecular clouds
- Ab initio evaluation of the barrier height. Theoretical rate constant of the NH3 + H → NH2 + H2 reaction
- Analysis of certain factors in the direct dynamics method: Variational rate constant of the NH3+OH→NH2+H2O 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 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
- Atravesando paredes: la magia de la materia según la Mecánica cuántica
- Behavior and Sustainable Finance: A Bibliometric Approach
- CO2 Vibrational State Distributions from Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision
- Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase
- 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
- 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 Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level
- 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 study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface
- Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions
- Erratum: POTLIB 2001: A potential energy surface library for chemical systems (Computer Physics Communications (2002) 144 (169-187))
- Erratum: Quantum mechanical tunneling in methylamine dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) PII: S0009261401009216)
- Erratum: Theoretical study of intermediate complexes and the saddle point for NH3 + OH → NH2 + H2O (Journal of Physical Chemistry (1993) 97, (9130))
- Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin [9]
- F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface
- Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory study
- Full-dimensional potential energy surface for the H + CH3OH reaction. Theoretical kinetics and dynamics study
- Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: The H2 + CI hydrogen abstraction reaction
- Importance of quantum effects for C-H bond activation reactions
- Integrated molecular orbital method with harmonic cap for molecular forces and its application to geometry optimization and the calculation of vibrational frequencies
- Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates
- Interpolated variational transition-state theory by mapping
- 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 theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface
- Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods
- Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory
- Molecular mechanics for chemical reactions: A standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized multidimensional tunneling
- Molecular modeling of combustion kinetics. The abstraction of primary and secondary hydrogens by hydroxyl radical
- Multi-Coefficient Correlation Method for Quantum Chemistry
- Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
- Münchnone-alkene cycloadditions: Deviations from the FMO theory. Theoretical studies in the search of the transition state
- New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces
- Norcaradiene-Cycloheptatriene Equilibrium: A Heavy-Atom Quantum Tunneling Case
- 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
- POTLIB 2001: A potential energy surface library for chemical systems
- Pair-correlated speed distributions for the OH+CH4/CD4 reactions: Further remarks on their classical trajectory calculations in a quantum spirit
- Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models
- Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
- PotLib 2023: New version of a potential energy surface library for chemical systems
- Potential energy surface, kinetics, and dynamics study of the Cl+C H 4 →hCl+C H3 reaction
- 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 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
- Quantum dynamics of hydride transfer in enzyme catalysis
- Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction
- Quantum mechanical tunneling in methylamine dehydrogenase
- 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 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 calculations in asymmetrically substituted polyatomic systems of the type a + CX3Y → products: The H + CH3Cl hydrogen abstraction reaction channel
- 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 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
- 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
- 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 the Vibrational and Translational Energies in the CN(v)+C2H6(ν1, ν2, ν5 and ν9) Reactions. A Theoretical QCT Study
- Seven dimensional quantum dynamics study of the H2 +N H2 →h+N H3 reaction
- Seven-dimensional quantum dynamics study of the H+NH3 → H2+NH2 reaction
- State-to-state dynamics of the Cl(2P) + C2H6(ν 5, ν 1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions
- Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
- The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
- The Origin of the E/Z Isomer Ratio of Imines in the Interstellar Medium
- The SiH4+H→SiH3+H2 reaction: Potential energy surface, rate constants, and kinetic isotope effects
- The abstraction reaction of H and C-H stretch excited CHD3: A QCT study on an ab initio based potential energy surface
- The calculation of kinetic isotope effects based on a single reaction path
- 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 incorporation of quantum effects in enzyme kinetics modeling
- The trans/cis ratio of formic (HCOOH) and thioformic (HC(O)SH) acids in the interstellar medium
- Theoretical Kinetics Study of the F(2P) + NH3Hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) DOI: 10.1021/jp4118453)
- 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 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: on the error cancellation using conventional transition-state theory and Wigner's tunnelling correction
- Theoretical study of the relative stability of rotational conformers of α and β-D-glucopyranose in gas phase and aqueous solution
- Theoretical study of the antioxidant activity of vitamin E: Reactions of α-tocopherol with the hydroperoxy radical
- Theoretical study of the role of solvent Stark effect in electron transitions
- Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions
- Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene
- 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 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, solvation, and dynamics
- 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
- UNIVERSITY STUDENTS’ INTRODUCTION TO SCIENCE COMMUNICATION
- USE OF ARTIFICIAL INTELLIGENCE BY SCIENCE UNIVERSITY STUDENTS
- 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 Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4 → C2H5
- Variational transition-state theory calculation using the direct dynamics method: NH3+H→NH2+H2 reaction
- 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
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