Accessing Multiple Conical Intersections in the 3s and 3p x Photodissociation of the Hydroxymethyl Radical
|
journal
|
May 2013 |
Accurate nonadiabatic dynamics
|
journal
|
January 2016 |
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
|
journal
|
July 2013 |
Non-adiabaticity: the importance of conical intersections
|
journal
|
May 2016 |
On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol
|
journal
|
January 2016 |
Photodissociative spectroscopy of the hydroxymethyl radical (CH2OH) in the 3s and 3px states
|
journal
|
September 2002 |
An accurate and efficient scheme for propagating the time dependent Schrödinger equation
|
journal
|
November 1984 |
Competitive C–H and O–D bond fission channels in the UV photodissociation of the deuterated hydroxymethyl radical CH2OD
|
journal
|
April 2004 |
Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data
|
journal
|
January 2014 |
Nonadiabatic Photodissociation of the Hydroxymethyl Radical from the 2 2 A State. Surface Hopping Simulations Based on a Full Nine-Dimensional Representation of the 1,2,3 2 A Potential Energy Surfaces Coupled by Conical Intersections
|
journal
|
February 2015 |
Vibronic eigenstates and the geometric phase effect in the 2 E″ state of NO 3
|
journal
|
January 2017 |
Predissociation of the Hydroxymethyl Radical in the 3 p z Rydberg State: Formaldehyde + Hydrogen Atom Channel †
|
journal
|
November 2000 |
Photochemistry of the Water Molecule: Adiabatic versus Nonadiabatic Dynamics
|
journal
|
May 2011 |
Structural and thermochemical properties of the hydroxymethyl (CH2OH) radical: A high precision ab initio study
|
journal
|
November 2003 |
Computational determination of the à state absorption spectrum of NH 3 and of ND 3 using a new quasi-diabatic representation of the X̃ and à states and full six-dimensional quantum dynamics
|
journal
|
June 2012 |
On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data
|
journal
|
December 2016 |
Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol
|
journal
|
January 2014 |
A time-independent theory of photodissociation based on polynomial propagation
|
journal
|
February 1998 |
Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH 2 OH and CD 2 OH). I. A theoretical study
|
journal
|
February 2012 |
Photodissociation Dynamics
|
book
|
January 2009 |
Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH 2 OH and CD 2 OH). II. Velocity map imaging studies
|
journal
|
February 2012 |
The Electronic Spectrum of H 2 COH Revisited
|
journal
|
September 2001 |
Photodissociation Dynamics
|
journal
|
January 1996 |
Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation
|
journal
|
December 2012 |
The molecular Aharonov—Bohm effect in bound states
|
journal
|
June 1980 |
The semirigid vibrating rotor target model for quantum polyatomic reaction dynamics
|
journal
|
September 1999 |
Multistate, multichannel coupled diabatic state representations of adiabatic states coupled by conical intersections. CH 2 OH photodissociation
|
journal
|
April 2017 |
Statistical and nonstatistical nonadiabatic photodissociation from the first excited state of the hydroxymethyl radical
|
journal
|
February 2005 |
Coupled potential energy surface for the F( 2 P) + CH 4 → HF + CH 3 entrance channel and quantum dynamics of the CH 4 · F − photodetachment
|
journal
|
July 2013 |
An improved quasi-diabatic representation of the 1, 2, 3 1 A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates
|
journal
|
March 2016 |
Nonadiabatic Quantum Chemistry—Past, Present, and Future
|
journal
|
November 2011 |
Full-Dimensional Quantum Dynamics of Vibrationally Mediated Photodissociation of NH 3 and ND 3 on Coupled Ab Initio Potential Energy Surfaces: Absorption Spectra and NH 2 (Ã 2 A 1 )/NH 2 (X̃ 2 B 1 ) Branching Ratios
|
journal
|
July 2014 |
Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure
|
journal
|
June 2013 |
Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies
|
journal
|
April 2009 |
Discrete-Variable Representations and their Utilization
|
book
|
January 2000 |
πσ* excited states in molecular photochemistry
|
journal
|
January 2010 |
Nonadiabatic tunneling via conical intersections and the role of the geometric phase
|
journal
|
February 2017 |
Stability, Properties, and Electronic g Tensors of the H 2 COH Radical
|
journal
|
April 1998 |
Vibrationally Mediated Photodissociation: Exploring Excited-State Surfaces and Controlling Decomposition Pathways
|
journal
|
October 1993 |
Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A -Band
|
journal
|
March 2014 |
Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole
|
journal
|
February 2017 |
Imaging Studies of Excited and Dissociative States of Hydroxymethylene Produced in the Photodissociation of the Hydroxymethyl Radical
|
journal
|
July 2014 |
Structural and Thermochemical Properties of Hydroxymethyl (CH2OH) Radicals and Cations Derived from Observations of B̃ 2A‘(3p) ← X̃ 2A‘‘ Electronic Spectra and from ab Initio Calculations
|
journal
|
January 1996 |
Photodissociation of the Hydroxymethyl Radical from the 2 2 A‘ ‘(3 p z ) State: H 2 CO and HCOH Products †
|
journal
|
November 2004 |
Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data
|
journal
|
March 2010 |
Photodissociation of the hydroxymethyl radical. I. The role of conical intersections in line broadening and decomposition pathways
|
journal
|
January 2002 |
High-Resolution Direct-Absorption Spectroscopy of Hydroxymethyl Radical in the CH Symmetric Stretching Region
|
journal
|
March 2013 |
Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation
|
book
|
January 2007 |
Nonadiabatic Tunneling in Photodissociation of Phenol
|
journal
|
June 2016 |
First principles determination of the NH 2 /ND 2 (Ã,X̃) branching ratios for photodissociation of NH 3 /ND 3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces
|
journal
|
December 2012 |
Anchor Points Reactive Potential for Bond-Breaking Reactions
|
journal
|
February 2014 |
O–D bond dissociation from the 3s state of deuterated hydroxymethyl radical (CH2OD)
|
journal
|
June 2003 |
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling
|
journal
|
November 2014 |
Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band
|
journal
|
March 2015 |
The Spectroscopy of Formaldehyde and Thioformaldehyde
|
journal
|
October 1983 |
On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach
|
journal
|
May 2012 |
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
|
journal
|
November 2016 |
Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics
|
journal
|
July 2008 |