Communication: An accurate global potential energy surface for the ground electronic state of ozone
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November 2013 |
Communication: Highly accurate ozone formation potential and implications for kinetics
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August 2011 |
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
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November 1976 |
Calculated vibrational states of ozone up to dissociation
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February 2016 |
Coupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough?
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February 1998 |
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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December 2011 |
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
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May 2015 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
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December 2013 |
The temperature dependence of the exchange reaction between oxygen atoms and dioxygen molecules studied by means of isotopes and spectroscopy
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January 1997 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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May 1992 |
Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials
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May 2010 |
Does ozone have a barrier to dissociation and recombination?
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April 2002 |
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
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November 1993 |
Configuration interaction calculations on the nitrogen molecule
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January 1974 |
Long-range interactions in the ozone molecule: Spectroscopic and dynamical points of view
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December 2012 |
State-to-state reaction dynamics of 18 O+ 32 O 2 studied by a time-dependent quantum wavepacket method
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February 2015 |
Does the “Reef Structure” at the Ozone Transition State towards the Dissociation Exist? New Insight from Calculations and Ultrasensitive Spectroscopy Experiments
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October 2014 |
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
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January 2009 |
Communication: Rigorous quantum dynamics of O + O 2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients
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August 2014 |
General atomic and molecular electronic structure system
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November 1993 |
Toward an Improved Ground State Potential Energy Surface of Ozone †
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September 2010 |
Variational configuration interaction methods and comparison with perturbation theory
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January 1977 |
Kinetics of the isotope exchange reaction of 1 8 O with NO and O 2 at 298 K
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August 1985 |
Surprising rate coefficients for four isotopic variants of O+O2+M
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October 1997 |
UV Absorption Spectrum and Photodissociation Channels of the Simplest Criegee Intermediate (CH 2 OO)
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journal
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December 2014 |
Columbus-a program system for advanced multireference theory calculations: The Columbus multireference program system
- Lischka, Hans; Müller, Thomas; Szalay, Péter G.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
https://doi.org/10.1002/wcms.25
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January 2011 |
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
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March 2012 |
ATMOSPHERIC SCIENCE: The Mass-Independent Ozone Isotope Effect
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July 2001 |
Hybrid algorithms in quantum Monte Carlo
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December 2012 |
Perspective: Spectroscopy and kinetics of small gaseous Criegee intermediates
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July 2015 |
The transition-state region of the O(3P)+O2(3Σg−) potential energy surface
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September 2004 |
Strange and Unconventional Isotope Effects in Ozone Formation
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May 2001 |
New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range
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October 2013 |
Ozone spectroscopy in the electronic ground state: High-resolution spectra analyses and update of line parameters since 2003
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November 2013 |
Quantum dynamics of 16 O + 36 O 2 and 18 O + 32 O 2 exchange reactions
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May 2015 |
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
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January 2010 |
Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study
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October 2012 |
Isotope dependence of the O+O2 exchange reaction: Experiment and theory
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September 2003 |
Criegee Intermediates: What Direct Production and Detection Can Teach Us About Reactions of Carbonyl Oxides
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May 2017 |
Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
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August 2011 |
Analysis of Bonding Patterns in the Valence Isoelectronic Series O 3 , S 3 , SO 2 , and OS 2 in Terms of Oriented Quasi-Atomic Molecular Orbitals †
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journal
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August 2010 |
Scheme for adding electron–nucleus cusps to Gaussian orbitals
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journal
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June 2005 |
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
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journal
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February 2008 |
Kinetic isotope effect of the 16 O + 36 O 2 and 18 O + 32 O 2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study
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May 2015 |
Global permutationally invariant potential energy surface for ozone forming reaction
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April 2013 |
Explicitly correlated multireference configuration interaction: MRCI-F12
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January 2011 |
The confines of triple oxygen isotope exponents in elemental and complex mass-dependent processes
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December 2015 |
Continuum variational and diffusion quantum Monte Carlo calculations
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December 2009 |
The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study
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March 2016 |
History and Applications of Mass-Independent Isotope Effects
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May 2006 |
Theoretical and Experimental Spectroscopy of the S 2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States
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January 2010 |
Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C
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July 1970 |
Calculated Vibrational States of Ozone up to Dissociation
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conference
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June 2016 |
A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
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text
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January 2014 |
Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application
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text
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January 2015 |