Lista de obras - António Varandas - Dominio Público Uruguay

A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction

article

A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation

article

A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation theory

artículo científico publicado en 2012

A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2 + CH → C3 + H

scientific article published on 30 October 2019

A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+()

A realistic double many-body expansion potential energy surface for SO2(X1A') from a multiproperty fit to accurate ab initio energies and vibrational levels.

artículo científico publicado en 2002

Ab Initio Based Double-Sheeted DMBE Potential Energy Surface for N3(2A″) and Exploratory Dynamics Calculations

article

Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface

article

Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization.

artículo científico publicado en 2012

Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First 2A″ Electronic State of NO2

artículo científico publicado en 2012

Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule

artículo científico publicado en 2010

Ab initio study of the H+ClONO2 reaction

Ab-initio-based global double many-body expansion potential energy surface for the electronic ground state of the ammonia molecule.

artículo científico publicado en 2010

Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3

scientific article published on 25 June 2019

Accurate Determination of the Reaction Course in HY2 ⇌ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition

article

Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2Based on ab Initio Data Extrapolated to the Complete Basis Set Limit ⬇️

artículo científico publicado el 11 de mayo de 2011

Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit†

artículo científico publicado en 2009

Accurate MRCI and CC study of the most relevant stationary points and other topographical attributes for the ground-state C(2)H(2) potential energy surface.

artículo científico publicado en 2010

Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(4S) + NH(X̃3Σ-) versus H + N2(A3Σu+) Reactions

scientific article published on 28 January 2020

Accurate Potential Energy Surface for the 12A′ State of NH2: Scaling of External Correlation Versus Extrapolation to the Complete Basis Set Limit†

article

Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+

scientific article published on 01 February 2007

Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

artículo científico publicado en 2009

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

article

Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO(AΠ1)

scientific article published on 01 September 2007

Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions

scientific article published on 01 August 2015

Accurate ab-initio-based single-sheeted DMBE potential-energy surface for ground-state N2O.

artículo científico publicado en 2012

Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of $\bf O+OH$O+OH reaction ⬇️

artículo científico publicado el 7 de abril de 2013

Accurate double many-body expansion potential energy surface for the 21A′ state of N2O

artículo científico publicado en 2014

Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2 3A′)

artículo científico publicado en 2004

Accurate quantum wave packet study of the N(2D)+D2 reaction

article published in 2007

Accurate rate constant and quantum effects for N(2D)+H2 reaction

Accurate study of the two lowest singlet states of HN3: stationary structures and energetics at the MRCI complete basis set limit.

artículo científico publicado en 2013

Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations.

artículo científico publicado en 2011

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

artículo científico publicado en 2015

Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

artículo científico publicado en 2014

CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets

scientific article published on 01 August 2018

CBS extrapolation of Hartree-Fock energy: Pople and Dunning basis sets hand-to-hand on the endeavour

artículo científico publicado en 2019

Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

artículo científico publicado en 2004

Can water be a catalyst on the HO2+H2O+O3 reactive cluster?

Carbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical Study

scientific article published on 12 August 2016

Carbon dioxide capture with the ozone-like polynitrogen molecule Li3N3.

artículo científico publicado en 2014

Cn (n=2-4): current status

artículo científico publicado en 2018

Correction to "Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics".

artículo científico publicado en 2015

Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D(+)+H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface.

artículo científico publicado en 2015

Coupled 3D time-dependent wave-packet approach in hyperspherical coordinates: application to the adiabatic singlet-state(1(1)A') D(+) + H2 reaction.

artículo científico publicado en 2014

Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.

artículo científico publicado en 2013

Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point

artículo científico publicado en 2019

Double many-body expansion potential energy surface for ground state HSO2

article

Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy surfaces?

artículo científico publicado en 2006

Dynamics of the O + ClO Reaction: Reactive and Vibrational Relaxation Processes

article

Dynamics study of the atmospheric reaction involving vibrationally excited O3 with OH

article

Effect of Initial Vibrational-State Excitation on Subfemtosecond Photodynamics of Water.

artículo científico publicado en 2015

Electronic Quenching in N(2D) + N2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics

artículo científico publicado en 2014

Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form

scientific article published on 01 July 2008

Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics

article

Extrapolating to the one-electron basis set limit in polarizability calculations.

artículo científico publicado en 2008

Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited†

artículo científico publicado en 2010

Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2

article

Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

scientific article published on 01 September 2019

Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.

artículo científico publicado en 2011

Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit

artículo científico publicado en 2008

Geometric phase effects in resonance-mediated scattering: H+H2+ on its lowest triplet electronic state

artículo científico publicado en 2008

Global Potential Energy Surface for HO2+ Using the CHIPR Method

artículo científico publicado en 2019

H4+: What do we know about it?

artículo científico publicado en 2008

HO2+ O3Reaction: Ab Initio Study and Implications in Atmospheric Chemistry

scientific article published on 01 February 2010

How Well Can Kohn−Sham DFT Describe the HO2+ O3Reaction?

article

Hyperspherical nuclear motion of H3+ and D3+ in the electronic triplet state, aΣu+3

artículo científico publicado en 2008

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

artículo científico publicado en 2011

Is HO3− multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion

artículo científico publicado en 2014

Low-temperature D(+) + H2 reaction: a time-dependent coupled wave-packet study in hyperspherical coordinates.

artículo científico publicado en 2015

Mapping the HO3 ground state potential energy surface with DFT: Can we reproduce the MRCI+Q/CBS data?

article published in 2015

Modeling Cusps in Adiabatic Potential Energy Surfaces

artículo científico publicado en 2015

Multiple conical intersections in small linear parameter Jahn–Teller systems: the DMBE potential energy surface of ground-state C3 revisited

artículo científico publicado en 2018

Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limit

scientific article published on 01 February 2009

N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

article

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

artículo científico publicado en 2014

New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations†

artículo científico publicado en 2006

Nonadiabatic effects in D++H2 and H++D2

article published in 2009

Nonadiabatic effects in the H+D2 reaction

article

Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction

article

On Extracting Subfemtosecond Data from Femtosecond Quantum Dynamics Calculations: The Methane Cation

artículo científico publicado en 2014

On dipositronium and molecular hydrogen: similarities and differences

scholarly article in European Physical Journal D, vol. 69 no. 4, April 2015

On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2

artículo científico publicado en 2011

On the stability of the elusive HO3 radical

artículo científico publicado en 2011

Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z

artículo científico publicado en 2019

Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study

article published in 2014

Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics

article

Quadratic coupling treatment of the Jahn-Teller effect in the triply-degenerate electronic state of CH4+: Can one account for floppiness?

article

Quantum dynamics study of the X+O2 reactions on the CHIPR potential energy surface: X=Mu, H, D, T

article

Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O2 + H

article

Quasi-classical trajectory and quantum mechanics study of the reaction H(2S)+NH→N(4S)+H2

scholarly article by Boran Han et al published June 2010 in Chemical Physics Letters

Quasiclassical Study of the C(3P) + NO(X2Π) and O(3P) + CN(X2Σ+) Collisional Processes on an Accurate DMBE Potential Energy Surface

artículo científico publicado en 2019

Quasiclassical Trajectory Study of Atom-Exchange and Vibrational Relaxation Processes in Collisions of Atomic and Molecular Nitrogen

article

Quasiclassical Trajectory Study of the C(1D) + H2Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching Ratio

scientific article published on 21 June 2011

Quasiclassical trajectory study of the atmospheric reaction N((2)D) + NO(X (2)Π) → O((1)D) + N(2)(X (1)Σ(g)(+)).

artículo científico publicado en 2014

Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

article

Repulsive double many-body expansion potential energy surface for the reactions N(4S)+H2<-->NH(X3Sigma-)+H from accurate ab initio calculations.

artículo científico publicado en 2005

Ro-Vibrational States of Triplet H2D+†

article

Ro-vibrational states of triplet H3+ (a3Σu+): The lowest 19 bands

article

Role of (H2O)(n) (n = 2-3) Clusters on the HO2 + O3 Reaction: A Theoretical Study

artículo científico publicado en 2015

Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn-Sham Density Functional Theory

artículo científico publicado en 2019

Significant nonadiabatic effects in the C + CH reaction dynamics.

artículo científico publicado en 2011

Silane radical cation: a theoretical account on the Jahn-Teller effect at a triple degeneracy.

artículo científico publicado en 2013

Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2

artículo científico publicado en 2014

Symmetry Analysis of the Vibronic States in the Upper Conical Potential (23A‘) of Triplet

article

Symmetry Properties of Rovibronic States of anX3Molecule in an Upright Conical Potential

artículo científico publicado en 2004

The HO2 + (H2O)n + O3 reaction: an overview and recent developments

scholarly article in European Physical Journal D, vol. 70 no. 3, March 2016

The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation.

artículo científico publicado en 2011

The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications.

artículo científico publicado en 2016

The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates

Unimolecular and Bimolecular Calculations for HN2

scientific article published on 01 March 2005

Vibrational relaxation of highly vibrationally excited O3 in collisions with OH.

artículo científico publicado en 2008

Lista de obras de António Varandas

A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction

A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation

A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation theory

A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2 + CH → C3 + H

A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+()

A realistic double many-body expansion potential energy surface for SO2(X1A') from a multiproperty fit to accurate ab initio energies and vibrational levels.

Ab Initio Based Double-Sheeted DMBE Potential Energy Surface for N3(2A″) and Exploratory Dynamics Calculations

Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface

Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization.

Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First 2A″ Electronic State of NO2

Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule

Ab initio study of the H+ClONO2 reaction

Ab-initio-based global double many-body expansion potential energy surface for the electronic ground state of the ammonia molecule.

Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3

Accurate Determination of the Reaction Course in HY2 ⇌ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition

Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2Based on ab Initio Data Extrapolated to the Complete Basis Set Limit ⬇️

Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit†

Accurate MRCI and CC study of the most relevant stationary points and other topographical attributes for the ground-state C(2)H(2) potential energy surface.

Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(4S) + NH(X̃3Σ-) versus H + N2(A3Σu+) Reactions

Accurate Potential Energy Surface for the 12A′ State of NH2: Scaling of External Correlation Versus Extrapolation to the Complete Basis Set Limit†

Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+

Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO(AΠ1)

Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions

Accurate ab-initio-based single-sheeted DMBE potential-energy surface for ground-state N2O.

Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of $\bf O+OH$O+OH reaction ⬇️

Accurate double many-body expansion potential energy surface for the 21A′ state of N2O

Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2 3A′)

Accurate quantum wave packet study of the N(2D)+D2 reaction

Accurate rate constant and quantum effects for N(2D)+H2 reaction

Accurate study of the two lowest singlet states of HN3: stationary structures and energetics at the MRCI complete basis set limit.

Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations.

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets

CBS extrapolation of Hartree-Fock energy: Pople and Dunning basis sets hand-to-hand on the endeavour

Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

Can water be a catalyst on the HO2+H2O+O3 reactive cluster?

Carbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical Study

Carbon dioxide capture with the ozone-like polynitrogen molecule Li3N3.

Cn (n=2-4): current status

Correction to "Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics".

Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D(+)+H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface.

Coupled 3D time-dependent wave-packet approach in hyperspherical coordinates: application to the adiabatic singlet-state(1(1)A') D(+) + H2 reaction.

Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.

Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point

Double many-body expansion potential energy surface for ground state HSO2

Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy surfaces?

Dynamics of the O + ClO Reaction: Reactive and Vibrational Relaxation Processes

Dynamics study of the atmospheric reaction involving vibrationally excited O3 with OH

Effect of Initial Vibrational-State Excitation on Subfemtosecond Photodynamics of Water.

Electronic Quenching in N(2D) + N2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics

Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form

Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics

Extrapolating to the one-electron basis set limit in polarizability calculations.

Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited†

Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2

Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.

Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit

Geometric phase effects in resonance-mediated scattering: H+H2+ on its lowest triplet electronic state

Global Potential Energy Surface for HO2+ Using the CHIPR Method

H4+: What do we know about it?

HO2+ O3Reaction: Ab Initio Study and Implications in Atmospheric Chemistry

How Well Can Kohn−Sham DFT Describe the HO2+ O3Reaction?

Hyperspherical nuclear motion of H3+ and D3+ in the electronic triplet state, aΣu+3

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

Is HO3− multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion

Low-temperature D(+) + H2 reaction: a time-dependent coupled wave-packet study in hyperspherical coordinates.

Mapping the HO3 ground state potential energy surface with DFT: Can we reproduce the MRCI+Q/CBS data?

Modeling Cusps in Adiabatic Potential Energy Surfaces

Multiple conical intersections in small linear parameter Jahn–Teller systems: the DMBE potential energy surface of ground-state C3 revisited

Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limit

N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations†

Nonadiabatic effects in D++H2 and H++D2

Nonadiabatic effects in the H+D2 reaction