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 |
Internal rotation and structure of thiophenol and 4-fluorothiophenol studied by microwave spectroscopy and quantum chemistry
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February 2009 |
Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O( 1 D )+HBr system* : Potential Energy Surfaces of O(
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October 2001 |
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
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August 2011 |
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 |
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 |
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 |
The Role of * Excited States in the Photodissociation of Heteroaromatic Molecules
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June 2006 |
Linking photochemistry in the gas and solution phase: S–H bond fission in p-methylthiophenol following UV photoexcitation
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January 2011 |
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 |
Electronically excited states and photodynamics: a continuing challenge
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January 2012 |
Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies
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June 2019 |
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
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May 2012 |
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
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November 1993 |
Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia †
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October 2001 |
Population Branching in the Conical Intersection of the Retinal Chromophore Revealed by Multipulse Ultrafast Optical Spectroscopy
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December 2011 |
Dynamics at Conical Intersections
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April 2018 |
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 |
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 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
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 |
Perspective: Nonadiabatic dynamics theory
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December 2012 |
Photodynamics of ethylene: ab initio studies of conical intersections
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September 2000 |
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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journal
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July 2007 |
Electronically non-adiabatic influences in surface chemistry and dynamics
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January 2016 |
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 |
Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol
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January 2014 |
Conditions for the definition of a strictly diabatic electronic basis for molecular systems
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journal
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December 1982 |
Near-Ultraviolet Photodissociation of Thiophenol †
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October 2008 |
Nonadiabatic Events and Conical Intersections
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journal
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May 2011 |
Exploring quantum phenomena and vibrational control in σ* mediated photochemistry
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January 2013 |
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
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journal
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September 2002 |
Conical intersections in molecular photochemistry – the role of phase change
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journal
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September 2000 |
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
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January 2016 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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journal
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January 2005 |
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 |
Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol
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July 2008 |
The Crossing of Potential Surfaces.
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January 1937 |
Nonadiabatic Quantum Chemistry—Past, Present, and Future
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November 2011 |
Non-Born–Oppenheimer molecular dynamics of the spin-forbidden reaction O( 3 P) + CO( X 1 Σ + ) → CO 2 (X̃Σg+1)
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October 2013 |
General atomic and molecular electronic structure system
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November 1993 |
Intramolecular Orbital Alignment Observed in the Photodissociation of [D1]Thiophenol
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September 2006 |
πσ* excited states in molecular photochemistry
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January 2010 |
Control of Intramolecular Orbital Alignment in the Photodissociation of Thiophenol: Conformational Manipulation by Chemical Substitution
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February 2008 |
Conical Intersections: Theory, Computation and Experiment
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book
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November 2011 |
Dynamical insights into π1σ∗ state mediated photodissociation of aniline
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June 2010 |
Zur Quantentheorie der Molekeln
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January 1927 |
Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole
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February 2017 |
Contrasting the excited state reaction pathways of phenol and para-methylthiophenol in the gas and liquid phases
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journal
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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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journal
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February 2015 |
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 |
Introductory lecture: Nonadiabatic effects in chemical dynamics
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January 2004 |
Comparative Study of Potential Energy Functions for Diatomic Molecules
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October 1957 |
Full-dimensional multi-state simulation of the photodissociation of thioanisole
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July 2017 |
Photodissociation Dynamics of Thiophenol- d 1 : The Nature of Excited Electronic States along the S−D Bond Dissociation Coordinate
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journal
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October 2009 |
Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol
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January 2018 |
Anchor Points Reactive Potential for Bond-Breaking Reactions
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February 2014 |
Internal Conversion in Polyatomic Molecules
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January 1969 |
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling
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November 2014 |
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
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journal
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April 2015 |
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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journal
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June 2001 |
On the ultrashort lifetime of electronically excited thiophenol
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September 2016 |
Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H
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March 1999 |
Effect of a dissipative environment on the dynamics at a conical intersection
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September 2000 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics
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journal
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March 2015 |
Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation
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journal
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November 2018 |
Conical intersection dynamics of the primary photoisomerization event in vision
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September 2010 |
The direct calculation of diabatic states based on configurational uniformity
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January 2001 |