Potential energy surfaces for O + O2 collisions

Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method

(2017) Tapan K. Mankodi et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy surfaces of quintet and singlet O4

(2017) Yuliya Paukku et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling cusps in adiabatic potential energy surfaces using a generalized Jahn-Teller coordinate

(2016) B.R.L. Galvão et al.   CHEMICAL PHYSICS LETTERS

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

(2016) C. M. R. Rocha et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational energy transfer and dissociation in O2–O collisions

(2016) Daniil A. Andrienko et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy surface of triplet N2O2

(2016) Zoltan Varga et al.   JOURNAL OF CHEMICAL PHYSICS

Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

(2016) Wei Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of oxygen vibrational relaxation by quasi-classical trajectory method

(2015) Daniil Andrienko et al.   CHEMICAL PHYSICS

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions

(2015) Jason D. Bender et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Jing Li et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)]

(2014) Yuliya Paukku et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) A. J. C. Varandas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Global permutationally invariant potential energy surface for ozone forming reaction

(2013) Mehdi Ayouz et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An accurate global potential energy surface for the ground electronic state of ozone

(2013) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

(2013) Vladimir G. Tyuterev et al.   JOURNAL OF CHEMICAL PHYSICS

Global ab initio ground-state potential energy surface of N4

(2013) Yuliya Paukku et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient linear-scaling CCSD(T) method based on local natural orbitals

(2013) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range interactions in the ozone molecule: Spectroscopic and dynamical points of view

(2012) Maxence Lepers et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) B. R. L. Galvão et al.   JOURNAL OF CHEMICAL PHYSICS

Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level

(2012) Oleg B. Gadzhiev et al.   Journal of Chemical Theory and Computation

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

(2012) V. C. Mota et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate ab-Initio-Based Single-Sheeted DMBE Potential-Energy Surface for Ground-State N2O

(2012) Jing Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Communication: Highly accurate ozone formation potential and implications for kinetics

(2011) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2011) B. R. L. Galvão et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Prediction on the Thermal Stability of Cyclic Ozone and Strong Oxygen Tunneling

(2011) Jien-Lian Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The complete active space SCF method in a fock-matrix-based super-CI formulation

(2010) Björn O. Roos   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

(2010) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

(2010) R. Schinke et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Improved Ground State Potential Energy Surface of Ozone†

(2010) Filip Holka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic structure calculations of low-lying electronic states of O3

(2010) Huixian Han et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

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†

(2009) B. R. L. Galvão et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

(2008) Luca De Vico et al.   CHEMICAL PHYSICS LETTERS

Electronic structure and bonding of ozone

(2008) Apostolos Kalemos et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS