CHEMICAL PHYSICS LETTERS

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CHEMICAL PHYSICS LETTERS Journal

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Reaction rate coefficient study of the perfluoroalkyl and ω-Perfluoroalkyloic acid radicals. 838. 2024
Mechanism of E-bridge formation by various PAH molecules: A theoretical study. 799. 2022
O-2(b(1)Sigma(+)(g)) removal by I-2 and NO at temperatures of 297-750 K. 735. 2019
Collisional relaxation of O-2(a(1) Delta, upsilon=1, 2, 3) by CO2. 691:456-461. 2018
Distortion induced band gap and phase transformation in Ti_x Ag_(1-x)O₂ system. 614:162-166. 2014
An experimental and theoretical investigation of the formation of C₇H₇ isomers in the bimolecular reaction of dicarbon molecules with 1,3-pentadiene. 607:92-99. 2014
On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X(2)A(1)) with phenylacetylene (C6H5C2H; X(1)A(1)) under single collision conditions. 595:230-236. 2014
Ionization/dissociation processes of methyl-substituted derivates of cyclopentanone in intense femtosecond laser field. 586:21-28. 2013
H/D kinetic isotope effect in HCOOH cis-trans conversion of formic acid in noble gas matrices. 574:47-50. 2013
Effect of annealing temperature on Raman spectra of TiO₂ nanoparticles. 555:182-186. 2013
Optical properties of SnO₂ quantum dots synthesized by laser ablation in liquid. 536:87-91. 2012
An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with 1,2-butadiene. 518:29-37. 2011
Spin relaxation in a ferromagnetically coupled triangular Cu-3 complex. 493:185-190. 2010
Increasing the efficiency of the ring-opening reaction of photochromic indolylfulgides by optical pre-excitation. 489:175-180. 2010
On the ionization energies of C4H3 isomers. 485:281-285. 2010
Reaction dynamics of the phenyl radical (C6H5) with 1-butyne (HCCC2H5) and 2-butyne (CH3CCCH3). 481:46-53. 2009
Stability and reaction dynamics of trifluorinated indolylfulgides. 477:298-303. 2009
Molecular Dynamics insight into the role of tertiary (foldon) interactions on unfolding in Cytochrome c. 475:111-115. 2009
An experimental and theoretical description of the (NH3)(n-1){NH3-H-H2O}(+) cluster ions produced by fast ion bombardment. 474:185-189. 2009
Reaction dynamics of the phenyl radical with 1,2-butadiene. 474:51-56. 2009
On the calculation of the dissociation rate constant of the water dimer by the ab initio anharmonic RRKM theory. 470:210-214. 2009
On the formation of higher carbon oxides in extreme environments. 465:1-9. 2008
Potential energy surfaces for the lowest excited states of the nitrogen-vacancy point defects in diamonds: A quantum chemical study. 462:251-255. 2008
Theoretical study of the reaction mechanism of ethynyl radical with benzene and related reactions on the C8H7 potential energy surface. 459:54-59. 2008
High-pressure Raman study on the decomposition of crystalline Cr(CO)(6). 454:242-246. 2008
First detection of the C-s symmetric isomer of carbon hexaoxide (CO6) at, 10 K. 450:312-317. 2008
A crossed beam investigation of the reactions of tricarbon molecules, C-3(X-1 Sigma(+)(g)),with acetylene, C2H2(X-1 Sigma(+)(g)), ethylene, C2H4(X(1)A(g)), and benzene, C6H6(X(1)A(1g)). 449:44-52. 2007
Experimental and theoretical characterization of the C- (n=2,16) clusters produced by 337 nm UV laser. 445:147-151. 2007
Theoretical investigations of spectroscopy and excited state dynamics of adenine. 445:361-369. 2007
Unimolecular decomposition of chemically activated singlet and triplet D3-methyldiacetylene molecules. 444:220-225. 2007
First detection of the C-2 symmetric isomer of carbon pentaoxide (CO5) at 10 K. 443:49-54. 2007
Novel detection of the C-2v isomer of carbon tetraoxide (CO4). 440:105-109. 2007
A crossed molecular beams study of the reaction of dicarbon molecules with benzene. 436:7-14. 2007
Characterization of C-n=2-16(+) clusters produced by electronic sputtering. 426:351-356. 2006
Fragmentation of heme and hemin⁺ with sequential loss of carboxymethyl groups: A DFT and mass-spectrometry study. 415:362-369. 2005
Bond lengths and diameters of armchair single wall carbon nanotubes. 407:266-271. 2005
Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study. 406:60-74. 2005
Reaction mechanism of hydrogenation of carbon dioxide to formic acid in the presence of scandium oxide: a density functional study. 396:75-82. 2004
Dissociation pathways of cyclohexane trication. 393:470-477. 2004
A crossed beam and ab initio study of the C-2(X-1 Sigma(+)(g)/a(3)Pi(u))+C2H2(X-1 Sigma(+)(g)) reactions. 382:112-119. 2003
Theoretical study of the reaction mechanism of boron atom with carbon dioxide. 375:670-675. 2003
Reaction mechanism of nitrogen hydrogenation in the presence of scandium oxide: a density functional study. 375:17-25. 2003
Absorption cross-section of the C2H molecule: proper treatment of the conical intersection. 372:1-7. 2003
Clean double-walled carbon nanotubes synthesized by CVD. 368:299-306. 2003
The Curl-Divergence equations for the electronic non-adiabatic coupling terms: study of the C2H molecule and the H-2+H system. 367:177-185. 2003
A theoretical study of isomerism in doped aluminum XAl12 clusters (X = B, Al, Ga, C, Si, Ge) with 40 valence electrons. 365:494-504. 2002
Theoretical study of the reaction mechanism of platinum oxide with methane. 365:140-147. 2002
Ab initio study of excited electronic states and vibronic spectra of phenyl radical. 361:421-431. 2002
An ab initio study on the formation of interstellar tricarbon isomers 1-C-3(X-1 Sigma(+)(g)) and c-C-3(X(3)A '(2)). 360:139-143. 2002
Dissociation pathways of benzene trication. 359:253-261. 2002
Photoluminescence from mesoporous silica akin to that from nanoscale silicon: the nature of light-emitters. 358:180-186. 2002
Ab initio non-adiabatic coupling elements: the conical intersection between the 2(2)A ' and the 3(2)A ' of the H+H-2 system. 358:163-169. 2002
Theoretical study on the reaction mechanism of Sc atoms with carbon dioxide. 357:51-58. 2002
Conical intersection revisited: extension to an elliptic form. 354:243-250. 2002
A theoretical re-evaluation of the heat of formation of phenylcarbene. 349:571-577. 2001
Theoretical study of the reaction of beryllium oxide with methane. 348:303-310. 2001
Theoretical study of the reaction mechanism of ScO with molecular hydrogen. 341:393-399. 2001
Ab initio study of nonadiabatic coupling matrix elements between excited 2(2)A ' and 3(2)A ' electronic states of C2H. 336:135-142. 2001
Controlled growth of carbon nanotubes on graphite foil by chemical vapor deposition. 335:141-149. 2001
Reaction mechanism of CO2 with Ca atom: A theoretical study. 331:526-532. 2000
Heats of formation of small bicyclic hydrocarbons, spiropentadiene (C5H4), spiropentane (C5H8) and bicyclo[1.1.0]but-1(3)-ene (C4H4): a theoretical study by the G2M(RCC,MP2) method. 326:468-476. 2000
Theoretical study on reforming of CO2 catalyzed with Be. 325:639-644. 2000
Ab initio study of H photodetachment from the ethyl radical. 323:441-447. 2000
Rotational dynamics of C-60 in superconducting K3Ba3C60. 322:472-476. 2000
Theoretical study on the reversible storage of H-2 by BeO. 321:95-100. 2000
Two-dimensional Ga-induced magic clusters on the Si surface: a density functional study. 318:27-34. 2000
KCl crystallization within the space between carbon nanotube walls. 317:77-82. 2000
Ab initio calculations of potential energy surface and rate constants for ethylene photodissociation at 193 and 157 nm. 287:301-306. 1998
Potential energy surfaces of excited states of H-2(-). 285:114-120. 1998
Ab initio molecular orbital study of excited electronic states of the vinyl radical. 275:19-27. 1997
Ab initio calculations of vibronic coupling. Applications to symmetry-forbidden vibronic spectra and internal conversion in ethylene. 274:281-292. 1997
Can chlorine anion catalyze the reaction of HOCl with HCl?. 270:395-398. 1997
Alternative assignments for the vibrational structure of the B-3(1)-X(1)A(1) band system of SO2. 261:659-664. 1996
pi-pi* vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factors. 258:53-62. 1996
POTENTIAL-ENERGY SURFACES OF OZONE IN ITS GROUND-STATE AND IN THE LOWEST-LYING 8 EXCITED-STATES - COMMENT. 227:688-689. 1994
AN ALTERNATIVE MECHANISM OF BH2SH FORMATION IN THE REACTION OF B2H6 WITH SH2 - CONCERTED ELIMINATION OF BH3 AND H-2 FROM H2S-CENTER-DOT-B2H6 - AB-INITIO MO STUDY. 216:313-318. 1993
AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND NMR B-11 CHEMICAL-SHIFTS OF LEWIS BASE ADDUCTS OF CO, NH3, PF3, AND PH3 WITH SMALL NIDO-BORANES, B3H7 AND B4H8. 214:69-76. 1993
GAUSSIAN APPROXIMATION FOR THE TEMPERATURE-DEPENDENCE OF A CONTINUOUS ELECTRONIC-SPECTRUM. 138:512-515. 1987

category

CHEMISTRY, PHYSICAL Category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Category

International Standard Serial Number (ISSN)

0009-2614

Electronic International Standard Serial Number (EISSN)

1873-4448

journal abbreviation

CHEM PHYS LETT