Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Cited By ~ 37

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Intermolecular Potential ◽

Stability and Fragmentation of Protonated Helium Dimers from ab Initio Calculations of Their Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp9633207 ◽

1997 ◽

Vol 101 (34) ◽

pp. 6054-6062 ◽

Cited By ~ 27

Author(s):

I. Baccarelli ◽

F. A. Gianturco ◽

F. Schneider

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics

The Journal of Chemical Physics ◽

10.1063/1.3609247 ◽

2011 ◽

Vol 135 (3) ◽

pp. 034107 ◽

Cited By ~ 33

Author(s):

Amit Kumar Paul ◽

Somrita Ray ◽

Debasis Mukhopadhyay ◽

Satrajit Adhikari

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Excited States ◽

Nuclear Dynamics ◽

Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag

Surface Science ◽

10.1016/s0039-6028(97)00724-3 ◽

1998 ◽

Vol 397 (1-3) ◽

pp. 116-136 ◽

Cited By ~ 74

Author(s):

A. Eichler ◽

G. Kresse ◽

J. Hafner

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dissociative Adsorption ◽

VTST kinetics study of the N(2D)+O2(X3Σg−)→NO(X2Π)+O(3P,1D) reactions based on CASSCF and CASPT2 ab initio calculations including excited potential energy surfaces

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01468-8 ◽

2001 ◽

Vol 335 (3-4) ◽

pp. 339-347 ◽

Cited By ~ 18

Author(s):

Miguel González ◽

Irene Miquel ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Kinetics Study ◽

Ab initio calculations and modeling of three-dimensional adiabatic and diabatic potential energy surfaces of F(2P)···H2(1Σ+) Van der Waals complex

International Journal of Quantum Chemistry ◽

10.1002/qua.10328 ◽

2002 ◽

Vol 90 (3) ◽

pp. 1038-1048 ◽

Cited By ~ 8

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Van Der Waals ◽

Three Dimensional ◽

Van Der Waals Complex ◽

ChemInform Abstract: Synthesis of β-Lactams from Fluoroketenes and Imines: Ab initio Potential Energy Surfaces in Gas Phase and in Solution.

ChemInform ◽

10.1002/chin.199640015 ◽

2010 ◽

Vol 27 (40) ◽

pp. no-no

Author(s):

R. LOPEZ ◽

M. F. RUIZ-LOPEZ ◽

D. RINALDI ◽

J. A. SORDO ◽

T. L. SORDO

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Ab initio and DFT gas phase investigations of the C7H11+ potential energy surfaces of bicyclobutonium species and related carbocations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.12.028 ◽

2005 ◽

Vol 718 (1-3) ◽

pp. 93-104 ◽

Cited By ~ 4

Author(s):

Jean-François Fuchs ◽

Jiri Mareda

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Energy Surfaces ◽

Ab Initio And Dft

Methods for Using Ab Initio Potential Energy Surfaces in Studies of Gas-Phase Reactions of Energetic Molecules

10.21236/ada610728 ◽

2014 ◽

Author(s):

Donald L. Thompson

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Reactions ◽

Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic Potential Energy Surfaces of Br(2P)···H2(1Σ+) Pre-Reactive Complex

The Journal of Physical Chemistry A ◽

10.1021/jp020529d ◽

2002 ◽

Vol 106 (32) ◽

pp. 7362-7368 ◽

Cited By ~ 5

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Three Dimensional ◽

Reactive Complex ◽