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

Energy Surfaces ◽

Ab Initio And Dft

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 ◽

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 ◽

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces

10.1007/978-94-009-0945-8_22 ◽

1989 ◽

pp. 367-382 ◽

Cited By ~ 10

Author(s):

Richard L. Jaffe ◽

Merle D. Pattengill ◽

David W. Schwenke

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Reaction Dynamics ◽

Classical Trajectory ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Synthesis of β-Lactams from Fluoroketenes and Imines: Ab Initio Potential Energy Surfaces in Gas Phase and in Solution

The Journal of Physical Chemistry ◽

10.1021/jp960691e ◽

1996 ◽

Vol 100 (25) ◽

pp. 10600-10608 ◽

Cited By ~ 13

Author(s):

R. López ◽

M. F. Ruiz-López ◽

D. Rinaldi ◽

J. A. Sordo ◽

T. L. Sordo

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

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

The Journal of Chemical Physics ◽

10.1063/1.2165179 ◽

2006 ◽

Vol 124 (5) ◽

pp. 054324 ◽

Cited By ~ 8

Author(s):

Quan-Song Li ◽

Feng Zhang ◽

Wei-Hai Fang ◽

Jian-Guo Yu

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas phase reactions of dianions. 2. The effect of a second charge on SN2 potential energy surfaces: an ab initio study

International Journal of Mass Spectrometry ◽

10.1016/s1387-3806(99)00082-2 ◽

1999 ◽

Vol 192 (1-3) ◽

pp. 185-190 ◽

Cited By ~ 7

Author(s):

Scott Gronert ◽

Lil-Myra Fong

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Gas Phase Reactions ◽

Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

10.21236/ada351780 ◽

1998 ◽

Author(s):

Sharmila V. Pai ◽

Cary F. Chabalowski ◽

Betsy M. Rice

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cyanuric Chloride ◽

Energy Surfaces ◽

Ab Initio And Dft

Molecular Structures and Rotational Potential Energy Surfaces of E and Z Geometrical Isomers of Propionaldehyde Oxime: ab Initio and DFT Studies

The Journal of Physical Chemistry A ◽

10.1021/jp962386z ◽

1997 ◽

Vol 101 (15) ◽

pp. 2873-2878 ◽

Cited By ~ 33

Author(s):

Ponmalai G. Kolandaivel ◽

Nobuhiko Kuze ◽

Takeshi Sakaizumi ◽

Osamu Ohashi ◽

Kinya Iijima

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Structures ◽

Dft Studies ◽

Geometrical Isomers ◽

Energy Surfaces ◽

Ab Initio And Dft

Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129954 ◽

2021 ◽

pp. 129954

Author(s):

Luna Pratali Maffei ◽

Matteo Pelucchi ◽

Carlo Cavallotti ◽

Andrea Bertolino ◽

Tiziano Faravelli

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Master Equation ◽

Rate Constant ◽

Kinetic Mechanisms ◽