Generating Efficient Quantum Chemistry Codes for Novel Architectures
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journal
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November 2012 |
Real‐time femtosecond probing of ‘‘transition states’’ in chemical reactions
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August 1987 |
Dissociation processes of polyatomic molecules
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journal
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October 1975 |
Dissociation of methanol by ion-impact: Breakup dynamics, bond rearrangement and kinetic energy release
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journal
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September 2008 |
Chemical Aspects of Astrophysically Observed Extraterrestrial Methanol, Hydrocarbon Derivatives, and Ions
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January 2016 |
Channel electron multiplier and channelplate efficiencies for detecting positive ions
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journal
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September 2005 |
Formation of fragment ions (H+, H3+, CH3+) from ethane in intense femtosecond laser fields – from understanding to control
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journal
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January 2013 |
A Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State
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journal
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May 2010 |
An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
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journal
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June 2015 |
The Roaming Atom: Straying from the Reaction Path in Formaldehyde Decomposition
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November 2004 |
The Formation and Depletion of Molecules in Dense Interstellar Clouds
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journal
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October 1973 |
Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene
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journal
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December 1998 |
Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer
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journal
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November 2009 |
Evidence of Roaming Dynamics and Multiple Channels for Molecular Elimination in NO 3 Photolysis
|
journal
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July 2010 |
Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation
|
journal
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August 2008 |
Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
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journal
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July 2011 |
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
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journal
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February 1992 |
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
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journal
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June 2005 |
Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
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journal
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September 2015 |
Photodissociation of acetaldehyde as a second example of the roaming mechanism
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journal
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October 2006 |
Einige Bemerkungen über den Begriff der Säuren und Basen
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journal
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January 1923 |
Thermal energy reactions of H+3 and H3O+ with a series of small organic molecules
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September 1992 |
The ion detection efficiency of microchannel plates (MCPs)
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journal
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April 2002 |
XSEDE: Accelerating Scientific Discovery
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September 2014 |
Hydrogen migration in methanol studied under asymmetric fs laser irradiation
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journal
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June 2014 |
Roaming
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journal
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April 2014 |
Roaming mediated nonadiabatic dynamics in molecular hydrogen elimination from propane at 157 nm
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journal
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September 2016 |
Complex Organic Interstellar Molecules
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journal
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September 2009 |
Ejection of triatomic hydrogen molecular ion from methanol in intense laser fields
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journal
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October 2005 |
Interstellar Alcohols
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journal
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July 1995 |
Theories and simulations of roaming
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journal
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January 2017 |
On the Possible Occurence of H_{3}^{+} in Interstellar Space.
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journal
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November 1961 |
XIX. Further experiments on positive rays
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journal
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August 1912 |
Coincidence momentum imaging of ultrafast hydrogen migration in methanol and its isotopomers in intense laser fields
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journal
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May 2006 |
State‐selected reactive scattering. I. H + 2 +H 2 →H + 3 +H
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journal
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October 1991 |
Studies of H+, H+2, and H+3 dissociative ionization fragments from methane, ethane, methanol, ethanol, and some deuterated methanols using electron-impact excitation and a time-of-flight method incorporating mass analysis
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journal
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January 1979 |
The ion chemistry of interstellar clouds
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journal
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November 1992 |
Dissociative ionization of ethane with femtosecond pulses of radiation
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journal
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January 2018 |
Theoretical study of unimolecular decomposition of allene cations
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journal
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December 2008 |
Formation of nascent soot and other condensed-phase materials in flames
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journal
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January 2011 |
Ejection dynamics of hydrogen molecular ions from methanol in intense laser fields
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journal
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June 2006 |
Coherent vibrations in methanol cation probed by periodic H3+ ejection after double ionization
|
journal
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March 2018 |
Dissociative recombination of H3+ and some other interstellar ions: a controversy resolved
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journal
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November 1993 |
Half‐collision description of final state distributions of the photodissociation of polyatomic molecules
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journal
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April 1981 |
Cold Target Recoil Ion Momentum Spectroscopy: a ‘momentum microscope’ to view atomic collision dynamics
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journal
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June 2000 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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journal
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August 2009 |
Dissociative Proton Transfer Reactions of H 3 + , N 2 H + , and H 3 O + with Acyclic, Cyclic, and Aromatic Hydrocarbons and Nitrogen Compounds, and Astrochemical Implications †
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journal
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October 2002 |
Detection of H+3 in interstellar space
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journal
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November 1996 |
Highly charged ions
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journal
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September 2001 |
The Ionization of Hydrogen by Electron Impact as Interpreted by Positive Ray Analysis
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journal
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July 1925 |
Efficient ejection of H3+ from hydrocarbon molecules induced by ultrashort intense laser fields
|
journal
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September 2008 |
Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
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journal
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May 2008 |
The uniqueness of hydrogen
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journal
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January 1923 |
Roaming Radicals
|
journal
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May 2011 |
Phase dependence of OD+, HOD+, and H3+ ions released from the deuterated dication of methanol under ω/2ω laser field irradiation
|
journal
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April 2015 |
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
|
journal
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December 2002 |
Rovibrationally Excited Molecules on the Verge of a Triple Breakdown: Molecular and Roaming Mechanisms in the Photodecomposition of Methyl Formate
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journal
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February 2016 |
Fragmentation dynamics of the methanol dication
|
journal
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September 2008 |
Fragmentation of CH 4 caused by fast-proton impact
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journal
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May 1993 |
The Origin of Primary H+3 Ions in Mass Spectra
|
journal
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September 1996 |
Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields
|
journal
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July 2017 |
Unusual mechanism for H 3 + formation from ethane as obtained by femtosecond laser pulse ionization and quantum chemical calculations
|
journal
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March 2011 |
No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO + O2
|
journal
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March 2012 |
Electrophilic reactions at single bonds. XI. Hydrogen-deuterium exchange of molecular hydrogen and deuterium in superacids involving isomeric triatomic (hydrogen, deuterium) (+) ions
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journal
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July 1973 |
Molecule formation in the interstellar gas
|
journal
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June 1976 |
Rapid formation of H + 3 from ammonia and methane following 4 MeV proton impact
|
journal
|
April 2009 |
The uniqueness of hydrogen
|
journal
|
January 1923 |
Einige Bemerkungen über den Begriff der Säuren und Basen
|
journal
|
January 1923 |
Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
|
journal
|
July 2011 |
Fragmentation dynamics of the methanol dication
|
journal
|
September 2008 |
Hydrogen migration in methanol studied under asymmetric fs laser irradiation
|
journal
|
June 2014 |
Roaming mediated nonadiabatic dynamics in molecular hydrogen elimination from propane at 157 nm
|
journal
|
September 2016 |
Phase dependence of OD+, HOD+, and H3+ ions released from the deuterated dication of methanol under ω/2ω laser field irradiation
|
journal
|
April 2015 |
Formation of nascent soot and other condensed-phase materials in flames
|
journal
|
January 2011 |
Rovibrationally Excited Molecules on the Verge of a Triple Breakdown: Molecular and Roaming Mechanisms in the Photodecomposition of Methyl Formate
|
journal
|
February 2016 |
Generating Efficient Quantum Chemistry Codes for Novel Architectures
|
journal
|
November 2012 |
Chemical Aspects of Astrophysically Observed Extraterrestrial Methanol, Hydrocarbon Derivatives, and Ions
|
journal
|
January 2016 |
Dissociative Proton Transfer Reactions of H 3 + , N 2 H + , and H 3 O + with Acyclic, Cyclic, and Aromatic Hydrocarbons and Nitrogen Compounds, and Astrochemical Implications †
|
journal
|
October 2002 |
Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer
|
journal
|
November 2009 |
A Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State
|
journal
|
May 2010 |
Evidence of Roaming Dynamics and Multiple Channels for Molecular Elimination in NO 3 Photolysis
|
journal
|
July 2010 |
Detection of H+3 in interstellar space
|
journal
|
November 1996 |
Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields
|
journal
|
July 2017 |
Coherent vibrations in methanol cation probed by periodic H3+ ejection after double ionization
|
journal
|
March 2018 |
Roads leading to roam. Role of triple fragmentation and of conical intersections in photochemical reactions: experiments and theory on methyl formate
|
journal
|
January 2014 |
Formation of fragment ions (H+, H3+, CH3+) from ethane in intense femtosecond laser fields – from understanding to control
|
journal
|
January 2013 |
Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections
|
journal
|
January 2015 |
Channel electron multiplier and channelplate efficiencies for detecting positive ions
|
journal
|
September 2005 |
Efficient ejection of H3+ from hydrocarbon molecules induced by ultrashort intense laser fields
|
journal
|
September 2008 |
Theoretical study of unimolecular decomposition of allene cations
|
journal
|
December 2008 |
Unusual mechanism for H 3 + formation from ethane as obtained by femtosecond laser pulse ionization and quantum chemical calculations
|
journal
|
March 2011 |
Studies of H+, H+2, and H+3 dissociative ionization fragments from methane, ethane, methanol, ethanol, and some deuterated methanols using electron-impact excitation and a time-of-flight method incorporating mass analysis
|
journal
|
January 1979 |
Half‐collision description of final state distributions of the photodissociation of polyatomic molecules
|
journal
|
April 1981 |
State‐selected reactive scattering. I. H + 2 +H 2 →H + 3 +H
|
journal
|
October 1991 |
An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
|
journal
|
June 2015 |
Skirting the transition state, a new paradigm in reaction rate theory
|
journal
|
October 2006 |
Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation
|
journal
|
August 2008 |
Roaming
|
journal
|
April 2014 |
On the Possible Occurence of H_{3}^{+} in Interstellar Space.
|
journal
|
November 1961 |
Molecule formation in the interstellar gas
|
journal
|
June 1976 |
Rapid formation of H + 3 from ammonia and methane following 4 MeV proton impact
|
journal
|
April 2009 |
The Ionization of Nitrogen by Electron Impact as Interpreted by Positive Ray Analysis
|
journal
|
December 1925 |
Velocity dependence of ionization and fragmentation of methane caused by fast-proton impact
|
journal
|
February 1994 |
Observation of the Infrared Spectrum of H 3 +
|
journal
|
August 1980 |
No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO + O2
|
journal
|
March 2012 |
Roaming Radicals
|
journal
|
May 2011 |