Related references
Note: Only part of the references are listed.Fitting elephants in the density functionals zoo: Statistical criteria for the evaluation of density functional theory methods as a suitable replacement for counting parameters
Roberto Peverati
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)
Polycyclic aromatic hydrocarbon formation chemistry in a plasma jet revealed by IR-UV action spectroscopy
Alexander K. Lemmens et al.
NATURE COMMUNICATIONS (2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
A combined crossed molecular beams and computational study on the formation of distinct resonantly stabilized C5H3 radicals via chemically activated C5H4 and C6H6 intermediates
Aaron M. Thomas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamics
Tingting Zhou et al.
JOURNAL OF MATERIALS CHEMISTRY A (2018)
Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems
Romain Berraud-Pache et al.
FRONTIERS IN CHEMISTRY (2018)
Nuclear quantum effects enter the mainstream
Thomas E. Markland et al.
NATURE REVIEWS CHEMISTRY (2018)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Formation of resonantly stabilised free radicals via the reactions of atomic carbon, dicarbon, and tricarbon with unsaturated hydrocarbons: theory and crossed molecular beams experiments
Alexander M. Mebel et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2015)
Formation of 2-and 1-methyl-1,4-dihydronaphthalene isomers via the crossed beam reactions of phenyl radicals (C6H5) with isoprene (CH2C(CH3)CHCH2) and 1,3-pentadiene (CH2CHCHCHCH3)
Tao Yang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials
Cai-Chao Ye et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene
R. L. Kaiser et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Formation of benzene in the interstellar medium
Brant M. Jones et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
Manuel Guidon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Formation of the diphenyl molecule in the crossed beam reaction of phenyl radicals with benzene
Fangtong Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A crossed beam investigation of the reactions of tricarbon molecules, C3(X1Σg+),with acetylene, C2H2(X1Σg+), ethylene, C2H4(X1Ag), and benzene, C6H6(X1A1g)
Xibin Gu et al.
CHEMICAL PHYSICS LETTERS (2007)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Crossed molecular beam studies of the reactions of allyl radicals, C3H5(X2A2), with methylacetylene (CH3CCH(X1A1)), allene (H2CCCH2(X1A1)), and their isotopomers
Y. Guo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
A crossed molecular beams study of the reaction of dicarbon molecules with benzene
Xibin Gu et al.
CHEMICAL PHYSICS LETTERS (2007)
Crossed-molecular-beam study on the formation of phenylacetylene from phenyl radicals and acetylene
Xibin Gu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
Design of a modular and versatile interlock system for ultrahigh vacuum machines: A crossed molecular beam setup as a case study
Y Guo et al.
REVIEW OF SCIENTIFIC INSTRUMENTS (2006)
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
THEORETICAL CHEMISTRY ACCOUNTS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes
JL Weisman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The synthesis of benzene in the proto-planetary nebula CRL 618
PM Woods et al.
ASTROPHYSICAL JOURNAL (2002)
The reactivity of ground-state carbon atoms with unsaturated hydrocarbons in combustion flames and in the interstellar medium
RI Kaiser et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2002)
A combined crossed-beam, ab initio, and Rice-Ramsperger-Kassel-Marcus investigation of the reaction of carbon atoms C(3Pj) with benzene, C6H6(X 1A1g) and d6-benzene, C6D6(X 1A1g)
I Hahndorf et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Reaction mechanism of soot formation in flames
M Frenklach
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
A combined crossed molecular beam and ab initio study of the reactions C2(X1Σg+, a3Πu)+C2H4 → n-C4H3(X2A′)+H(2S1/2)
N Balucani et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
The interstellar environment of our galaxy
KM Ferrière
REVIEWS OF MODERN PHYSICS (2001)
The chemistry of interstellar space
E Herbst
CHEMICAL SOCIETY REVIEWS (2001)
Infrared Space Observatory's discovery of C4H2, C6H2, and benzene in CRL 618
J Cernicharo et al.
ASTROPHYSICAL JOURNAL (2001)
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers.: II.: The dimethylacetylene molecule, H3CCCCH3(X1A1g)
LCL Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers.: I.: The 1,3-butadiene molecule, H2CCHCHCH2(X1A′)
I Hahndorf et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Infrared spectroscopy of matrix-isolated polycyclic aromatic hydrocarbon ions. 5. PAHs incorporating a cyclopentadienyl ring
DM Hudgins et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules.: I.: Chemical dynamics of phenylmethylacetylene (C6H5CCCH3;X 1A') formation from reaction of C6H5(X 2A1) with methylacetylene, CH3CCH(X 1A1)
RI Kaiser et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Crossed beam investigation of elementary reactions relevant to the formation of polycyclic aromatic hydrocarbon (PAH)-like molecules in extraterrestrial environments
RI Kaiser et al.
PLANETARY AND SPACE SCIENCE (2000)
Share Paper
