| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration
|
Wang, Yan
|
|
2014
|
133 |
10 |
p. 1-10
|
artikel
|
| 2 |
A DFT + Umol model study of the self-interaction error in standard density functional calculations of Ni(CO)m (m = 1–4)
|
Soini, Thomas M.
|
|
2014
|
133 |
10 |
p. 1-9
|
artikel
|
| 3 |
Adsorption of water molecules on sodium chloride trimer
|
Liu, Cheng-Wen
|
|
2014
|
133 |
10 |
p. 1-10
|
artikel
|
| 4 |
A new ab initio potential energy surface and infrared spectra for the He–CS2 complex
|
Yuan, Ting
|
|
2014
|
133 |
10 |
p. 1-8
|
artikel
|
| 5 |
Changing of the guard for Theoretical Chemistry Accounts
|
Pauly, Steffen
|
|
2014
|
133 |
10 |
p. 1
|
artikel
|
| 6 |
Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine
|
Tolbatov, Iogann
|
|
2014
|
133 |
10 |
p. 1-11
|
artikel
|
| 7 |
Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+
|
Wu, Dan
|
|
2014
|
133 |
10 |
p. 1-12
|
artikel
|
| 8 |
Electronic properties of mixed metal rod-like group 13 nitride oligomers [RMNH]10 and [R3(RMNH)9H3] (M = Al, Ga, In; R = CH3)
|
Pomogaeva, Anna V.
|
|
2014
|
133 |
10 |
p. 1-9
|
artikel
|
| 9 |
Electrostatic potentials of camptothecin and its analogues
|
Lei, Jianyong
|
|
2014
|
133 |
10 |
p. 1-6
|
artikel
|
| 10 |
Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)
|
Alday, Benjamin
|
|
2014
|
133 |
10 |
p. 1-6
|
artikel
|
| 11 |
Ions in liquid metal clusters
|
Berry, R. Stephen
|
|
2014
|
133 |
10 |
p. 1-9
|
artikel
|
| 12 |
Massively parallel spin–orbit configuration interaction
|
Tilson, Jeffrey L.
|
|
2014
|
133 |
10 |
p. 1-9
|
artikel
|
| 13 |
Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers
|
Zhang, Xiao-Long
|
|
2014
|
133 |
10 |
p. 1-13
|
artikel
|
| 14 |
NO adsorption and transformation on the BaO surfaces from density functional theory calculations
|
Lu, Nai-Xia
|
|
2014
|
133 |
10 |
p. 1-14
|
artikel
|
| 15 |
Numerical solution of solvent reorganization energy and its application in electron transfer reaction
|
Bi, Ting-Jun
|
|
2014
|
133 |
10 |
p. 1-6
|
artikel
|
| 16 |
On the starting blocks
|
Ciofini, Ilaria
|
|
2014
|
133 |
10 |
p. 1
|
artikel
|
| 17 |
Preserving the edge magnetism of graphene nanoribbons by iodine termination: a computational study
|
Wang, Yu
|
|
2014
|
133 |
10 |
p. 1-6
|
artikel
|
| 18 |
Quantum and quasi-classical studies of the He + HeD+ → HeD+ + He exchange reaction and its isotopic variant
|
Yao, Cui-Xia
|
|
2014
|
133 |
10 |
p. 1-6
|
artikel
|
| 19 |
Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical
|
Wang, Zhiping
|
|
2014
|
133 |
10 |
p. 1-3
|
artikel
|
| 20 |
Saying farewell and welcoming new leadership
|
Cramer, Christopher J.
|
|
2014
|
133 |
10 |
p. 1
|
artikel
|
| 21 |
State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method
|
Liu, Shu
|
|
2014
|
133 |
10 |
p. 1-9
|
artikel
|
| 22 |
Stereoselective inclusion mechanism of ketoprofen into β-cyclodextrin: insights from molecular dynamics simulations and free energy calculations
|
Shi, Mingsong
|
|
2014
|
133 |
10 |
p. 1-12
|
artikel
|
| 23 |
Testing exchange–correlation functionals at fractional electron numbers
|
Malek, Ali
|
|
2014
|
133 |
10 |
p. 1-7
|
artikel
|
| 24 |
Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor
|
Wang, Lili
|
|
2014
|
133 |
10 |
p. 1-8
|
artikel
|
| 25 |
Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations
|
Liu, Yang
|
|
2014
|
133 |
10 |
p. 1-11
|
artikel
|
| 26 |
Toward a quantum trajectory-based rate theory
|
Hyland, Brittany L.
|
|
2014
|
133 |
10 |
p. 1-9
|
artikel
|
| 27 |
Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1−x alloys
|
Xia, Nan
|
|
2014
|
133 |
10 |
p. 1-5
|
artikel
|
| 28 |
Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries
|
Han, Young-Kyu
|
|
2014
|
133 |
10 |
p. 1-8
|
artikel
|
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