New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
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journal
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January 2004 |
The lowest excited 1 A 2 and 1 B 1 states of ozone: Two conical intersections and their impact on photodissociation
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December 1991 |
On the intersection of potential energy surfaces in charge transfer reactions: A crossing seam for two states of the same symmetry in the reaction H + +NO( X 2 Π)→H( 2 S )+NO + ( X 1 Σ + )
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July 1992 |
Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels
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July 1929 |
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
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August 2011 |
Density Functionals with Broad Applicability in Chemistry
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February 2008 |
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
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journal
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July 2013 |
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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March 2015 |
Environmental effects on a conical intersection: A model study
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January 2004 |
Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum
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April 1976 |
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole
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August 2015 |
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
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May 2012 |
Strong nonadiabatic effects and conical intersections in molecular spectroscopy and unimolecular decay: C 2 H 4 +
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August 1982 |
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
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November 1993 |
Structure and conformation of thioanisole: Gas electron diffraction and contradicting quantum chemical calculations
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February 2008 |
Photochemistry and Photophysics at Extended Seams of Conical Intersection
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August 2014 |
Partial widths of feshbach funnel resonances in the Na(3p) � H2 exciplex
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March 1993 |
Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia †
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October 2001 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Experimental and theoretical study of the photodissociation reaction of thiophenol at 243nm: Intramolecular orbital alignment of the phenylthiyl radical
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January 2007 |
New exchange-correlation density functionals: The role of the kinetic-energy density
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June 2002 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
New alternative to the Dunham potential for diatomic molecules
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September 1973 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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journal
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January 1993 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
The effect of a conical intersection on cross sections for collision‐induced dissociation
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November 1988 |
A conical intersection mechanism for the photochemistry of butadiene. A MC-SCF study
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May 1993 |
Triatomic dissociative recombination theory: Jahn–Teller coupling among infinitely many Born–Oppenheimer surfaces
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January 2004 |
Time-dependent quantum wave-packet description of the π1σ* photochemistry of phenol
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June 2005 |
Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules
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February 2002 |
High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of phenol
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October 2006 |
Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I
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December 1988 |
Photodissociation dynamics of pyrrole: Evidence for mode specific dynamics from conical intersections
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January 2004 |
Nonadiabatic Events and Conical Intersections
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May 2011 |
Ab initio investigations on the photophysics of indole
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December 1999 |
Experimental probing of conical intersection dynamics in the photodissociation of thioanisole
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July 2010 |
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
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September 2002 |
Predissociation in polyatomic molecules
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February 1972 |
Self-Consistent Equations Including Exchange and Correlation Effects
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journal
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November 1965 |
Electron diffraction study of the structure of the thioanisole molecule
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January 1977 |
Conical intersections induced by repulsive 1πσ* states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems
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September 2000 |
Internal conversion funnel in benzene and pyrazine: adiabatic and diabatic representation
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February 1993 |
Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
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June 2011 |
MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning
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journal
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May 1993 |
A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals
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June 2008 |
Ab initio study of NO 2 : Part III. Potential energy functions for the two lowest
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August 1991 |
The Crossing of Potential Surfaces.
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January 1937 |
Structure and Dynamics of Carbon Nanotubes in Contact with Graphite Surface and Other Concentric Nanotubes
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March 2004 |
General atomic and molecular electronic structure system
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November 1993 |
Unimolecular decay paths of electronically excited species. II. The C 2 H + 4 ion
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February 1981 |
Marching along ridges. An extrapolatable approach to locating conical intersections
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January 2004 |
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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March 2003 |
An Improved Potential Energy Surface for the H 2 Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects
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journal
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January 1996 |
Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1)
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journal
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April 2003 |
Model space diabatization for quantum photochemistry
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journal
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February 2015 |
Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection
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journal
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March 1993 |
Inhomogeneous Electron Gas
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November 1964 |
Photochemicalsyn-anti isomerization of a Schiff base: A two-dimensional description of a conical intersection in formaldimine
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journal
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July 1985 |
Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces
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journal
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May 2009 |
Ab initio characterization of the conical intersections involved in the photochemistry of phenol
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journal
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December 2008 |
Molecular structure of jet-cooled thioanisole studied by laser-induced fluorescence spectroscopy and ab initio calculations: Planar and/or perpendicular conformation?
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journal
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May 2008 |
The use of ab initio and DFT calculations in the interpretation of ultraviolet photoelectron spectra: the rotational isomerism of anisole and thioanisole as a case study
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November 2002 |
Anchor Points Reactive Potential for Bond-Breaking Reactions
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February 2014 |
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling
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journal
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November 2014 |
Rotationally resolved high-resolution spectrum of the S1–S0 transition of jet-cooled thioanisole
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journal
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January 2010 |
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
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June 2013 |
Regularized diabatic states and quantum dynamics on intersecting potential energy surfaces
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journal
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January 2004 |
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
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journal
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June 2001 |
Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
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September 2003 |
Energy transfer through exciplex funnel states
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journal
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July 1993 |
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
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journal
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October 1983 |
Structure of the intersection space associated with Z/E photoisomerization of retinal in rhodopsin proteins
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journal
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January 2004 |
The direct calculation of diabatic states based on configurational uniformity
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January 2001 |