New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
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January 2004 |
Many‐Electron Theory of Nonclosed‐Shell Atoms and Molecules. I. Orbital Wavefunction and Perturbation Theory
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March 1966 |
Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level
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September 2017 |
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
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July 2013 |
Theoretical study of curve crossing: ab initio calculations on the four lowest 1 Σ + states of LiF
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November 1974 |
Coupled cluster response functions
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September 1990 |
Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
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August 2013 |
Linking photochemistry in the gas and solution phase: S–H bond fission in p-methylthiophenol following UV photoexcitation
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January 2011 |
Mixing of ionic and covalent configurations for sodium hydride, potassium hydride, and hydromagnesium(1+). Potential energy curves and couplings between molecular states
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December 1975 |
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
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March 2010 |
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole
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August 2015 |
A quadratically convergent MCSCF method for the simultaneous optimization of several states
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May 1981 |
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
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November 1993 |
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
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The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
https://doi.org/10.1021/jp810292n
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May 2009 |
Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia †
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October 2001 |
Theoretical analysis of photoinduced H-atom elimination in thiophenol
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May 2012 |
Three-Dimensional Diabatic Potential Energy Surfaces for the Photodissociation of Thiophenol
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October 2017 |
Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
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March 2013 |
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
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May 1989 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Controlling Electronic Product Branching at Conical Intersections in the UV Photolysis of para -Substituted Thiophenols
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November 2012 |
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 |
Nonadiabatic Effect in Photodissociation Dynamics of Thiophenol via the 1 ππ* State
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June 2018 |
New exchange-correlation density functionals: The role of the kinetic-energy density
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June 2002 |
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
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May 1993 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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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 |
Non-Adiabatic Meson Theory of Nuclear Forces
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May 1950 |
Resonant Charge Exchange in Atomic Collisions
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July 1963 |
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
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August 1997 |
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 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects
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July 2017 |
Near-Ultraviolet Photodissociation of Thiophenol †
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October 2008 |
Molecular study of the -Kr collisional system
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July 1976 |
The Construction and Interpretation of Mcscf Wavefunctions
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October 1998 |
Ab initio investigations on the photophysics of indole
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December 1999 |
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
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September 2002 |
The role of πσ* states in the photochemistry of heteroaromatic biomolecules and their subunits: insights from gas-phase femtosecond spectroscopy
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January 2014 |
Interaction potentials and dynamics for Li + F collisions
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January 1974 |
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 |
Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
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June 2011 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning
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May 1993 |
Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol
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July 2008 |
Construction scheme for regularized diabatic states
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August 2001 |
Multiwfn: A multifunctional wavefunction analyzer
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December 2011 |
The Crossing of Potential Surfaces.
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January 1937 |
Intramolecular Orbital Alignment Observed in the Photodissociation of [D1]Thiophenol
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September 2006 |
Control of Intramolecular Orbital Alignment in the Photodissociation of Thiophenol: Conformational Manipulation by Chemical Substitution
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February 2008 |
A 'quasi-diabatic' representation for inelastic collisions Application to the scattering of He + by Ne
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August 1971 |
Determination of diabatic states through enforcement of configurational uniformity
- Atchity, Gregory J.; Ruedenberg, Klaus
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
https://doi.org/10.1007/s002140050236
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October 1997 |
Zur Quantentheorie der Molekeln
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January 1927 |
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
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March 2006 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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November 2006 |
Contrasting the excited state reaction pathways of phenol and para-methylthiophenol in the gas and liquid phases
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January 2012 |
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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March 2003 |
(ππ*/πσ*) Conical Intersection Seam Experimentally Observed in the S–D Bond Dissociation Reaction of Thiophenol- d 1
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July 2015 |
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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April 2003 |
Model space diabatization for quantum photochemistry
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February 2015 |
Intruder state avoidance multireference Møller-Plesset perturbation theory: Multireference Møller-Plesset Perturbation Theory
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May 2002 |
Quantum-Mechanical Calculation of Cross Sections for Inelastic Atom-Atom Collisions. I. Inelastic Collisions between Metastable and Ground-State Helium Atoms
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December 1971 |
The concept of regularized diabatic states for a general conical intersection
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March 2006 |
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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May 2009 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
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December 1999 |
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
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December 1997 |
Photodissociation Dynamics of Thiophenol- d 1 : The Nature of Excited Electronic States along the S−D Bond Dissociation Coordinate
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October 2009 |
Anchor Points Reactive Potential for Bond-Breaking Reactions
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February 2014 |
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 |
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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April 1994 |
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
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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 |
On the ultrashort lifetime of electronically excited thiophenol
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September 2016 |
Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics
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March 2015 |
The direct calculation of diabatic states based on configurational uniformity
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January 2001 |