Gabedit—A graphical user interface for computational chemistry softwares
AR Allouche - Journal of computational chemistry, 2011 - Wiley Online Library
Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing
adapted (to date) to nine computational chemistry software packages. It includes tools for …
adapted (to date) to nine computational chemistry software packages. It includes tools for …
Conical intersection dynamics of the primary photoisomerization event in vision
Ever since the conversion of the 11-cis retinal chromophore to its all-trans form in rhodopsin
was identified as the primary photochemical event in vision, experimentalists and …
was identified as the primary photochemical event in vision, experimentalists and …
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+
The reaction FeO++ H2→ Fe++ H2O is a simple model for hydrogen abstraction processes
in biologically important heme systems. The geometries of all relevant stationary points on …
in biologically important heme systems. The geometries of all relevant stationary points on …
Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric …
The thermochemistry of linear and branched alkanes with up to eight carbons has been
reexamined by means of W4, W3. 2lite and W1h theories.“Quasi-W4” atomization energies …
reexamined by means of W4, W3. 2lite and W1h theories.“Quasi-W4” atomization energies …
Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory
B Fu, YC Han, JM Bowman… - Proceedings of the …, 2012 - National Acad Sciences
The O (3P)+ C2H4 reaction, of importance in combustion and atmospheric chemistry, stands
out as a paradigm reaction involving triplet-and singlet-state potential energy surfaces …
out as a paradigm reaction involving triplet-and singlet-state potential energy surfaces …
Molecular size dependent falloff rate constants for the recombination reactions of alkyl radicals with O2 and implications for simplified kinetics of alkylperoxy radicals
A Miyoshi - International Journal of Chemical Kinetics, 2012 - Wiley Online Library
The recombination reactions of prototypical alkyl radicals (R) with O2, R+ O2→ RO2, have
been investigated theoretically by using the variational transition state theory and Rice …
been investigated theoretically by using the variational transition state theory and Rice …
Three-state trajectory surface hop** studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces
B Fu, BC Shepler, JM Bowman - Journal of the American …, 2011 - ACS Publications
Full-dimensional, three-state, surface hop** calculations of the photodissociation
dynamics of formaldehyde are reported on ab initio potential energy surfaces (PESs) for …
dynamics of formaldehyde are reported on ab initio potential energy surfaces (PESs) for …
Intergeminal correction to the antisymmetrized product of strongly orthogonal geminals derived from the extended random phase approximation
K Pernal - Journal of Chemical Theory and Computation, 2014 - ACS Publications
We present a correction to the antisymmetrized product of strongly orthogonalized geminals
(APSG) approach accounting for intergeminal correlation energy that APSG lacks. The …
(APSG) approach accounting for intergeminal correlation energy that APSG lacks. The …
Four-body singlet potential-energy surface for reactions of calcium monofluoride
A full six-dimensional Born-Oppenheimer singlet potential-energy surface is constructed for
the reaction CaF+ CaF→ CaF 2+ Ca using a multireference configuration-interaction …
the reaction CaF+ CaF→ CaF 2+ Ca using a multireference configuration-interaction …
Semi-empirical 12C16O2 IR line lists for simulations up to 1500 K and 20,000 cm− 1
X Huang, RS Freedman, SA Tashkun… - Journal of Quantitative …, 2013 - Elsevier
New semi-empirical Infrared (IR) line lists for 12 C 16 O 2, Ames-296 K and Ames-1000 K,
have been computed using a newly updated ab initio CCSD (T)/aug-cc-pVQZ dipole …
have been computed using a newly updated ab initio CCSD (T)/aug-cc-pVQZ dipole …