Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact Nina Sadlej-Sosnowska Regular Article 19 January 2007 Pages: 281 - 293
A barrier-free molecular radical-molecule reaction: \({^{3}C_{2} (a^{3}\Pi) {+} O_{2} (X^{3} \Sigma)}\) Ming-Hui ZuoJi-Lai LiChia-Chung Sun Regular Article 20 January 2007 Pages: 295 - 303
Cationic dye dimers: a theoretical study P. Homem-de-MelloB. MennucciA. B. F. da Silva Regular Article 22 February 2007 Pages: 305 - 314
On the kinetic mechanism of reactions of hydroxyl radical with CHF2CH3 − n F n (n = 1–3) Yue-meng JiZe-sheng LiJing-yao Liu Regular Article 23 February 2007 Pages: 315 - 323
Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory Doris GuerraJuan AndrésPatricia Pérez Regular Article 24 February 2007 Pages: 325 - 335
Theoretical study on the mechanism of OH + HCNO reaction Song WangJian-Kang YuChia-Chung Sun Regular Article 21 February 2007 Pages: 337 - 345
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr Timo FleigLasse K. SørensenJeppe Olsen Regular Article 02 March 2007 Pages: 347 - 356
DFT studies of the phosphinidene derivative HPNaF and its insertion reaction with R–H(R=F, OH, NH2, CH3) Xiaojun TanWeihua WangZhuangdong Yuan Regular Article 10 March 2007 Pages: 357 - 362
A study of influence of temperature and N, N-acyl protected keto ylides structure on their predominant transformations D. A. ChuvashovI. V. VakulinR. F. Talipov Regular Article 28 February 2007 Pages: 363 - 369
On the electronegativity nonlocality paradox Paul W. Ayers Regular Article 13 April 2007 Pages: 371 - 381
Theoretical study on structures and stability of triplet SiC3O isomers Fei LiXu-Ri HuangChia-Chung Sun Regular Article 26 April 2007 Pages: 383 - 397
Density functional theoretical study of A series of pentazolide compounds \(\hbox{A}_{\it n}(\hbox{N}_5)_{\rm 6-{\it n}}^{\it q}\) (A = B, Al, Si, P, and S; n = 1–3; q = +1, 0, −1, −2, and −3) Qian Shu LiYan Zhang Regular Article 30 March 2007 Pages: 399 - 405
Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals I. P. HamiltonRicardo A. MosnaL. Delle Site Regular Article 05 April 2007 Pages: 407 - 415
The solvation dynamics of Na+ and K+ ions in liquid methanol Cristian FaralliMarco PagliaiVincenzo Schettino Regular Article 18 April 2007 Pages: 417 - 423
Can semi-empirical models describe HCl dissociation in water? O. I. Arillo-FloresM. F. Ruiz-LópezM. I. Bernal-Uruchurtu Regular Article 06 April 2007 Pages: 425 - 435
Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study B. SahaR. FukudaP. K. Mukherjee Regular Article 07 June 2007 Pages: 437 - 441
Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy Dušan RačkoRiccardo ChelliJosef Bartoš Regular Article 21 April 2007 Pages: 443 - 448