𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/

✍ Scribed by Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

Book ID
120022712
Publisher
Royal Society of Chemistry
Year
2002
Tongue
English
Weight
142 KB
Volume
4
Category
Article
ISSN
1463-9076

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Low temperature matrix-isolation and sol
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazoleElectronic supplementary information (ESI) available: Calculated molecular geometries, rotational constants, energies and dipole moments. Definition of internal symmetry coordinates used in the normal mode analysis. Experimental spectrum of polycrystalline 5-chlorotetrazole and calculated spectrum for the 1H-tautomer. See http://www.rsc.org/suppdata/cp/b1/b111329c/
✍ C. S. Bugalho, Susana; Serra, A. C.; Lapinski, Leszek; S. Cristiano, M. Lurdes; 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 201 KB
Acidic and basic properties of nitramide
Acidic and basic properties of nitramide, and the catalysed decomposition of nitramide and related compounds: an ab initio theoretical investigationElectronic supplementary information (ESI) available: selected geometrical parameters, energies and zero point energies of nitramide 1, its aci-nitro isomers 4a–d, anion 7, and molecular complexes MC1 and MC1′ calculated at MP2/6-31G** and MP2/6-311++G** levels of theory. See http://www.rsc.org/suppdata/p2/b1/b105074p/
✍ Eckert-Maksić, Mirjana; Maskill, Howard; Zrinski, Irena 📂 Article 📅 2001 🏛 Royal Society of Chemistry 🌐 English ⚖ 923 KB
C???H????? interactions in the low-tempe
C???H????? interactions in the low-temperature crystal structures of ??,??-unsaturated linear hydrocarbonsElectronic supplementary (ESI) information available: experimental details of crystal growth for 1???4, lattice-energy calculations for 1???4 and the n-alkanes, and definition and determination of the planar packing densities. See http://www.rsc.org/suppdata/cc/b2/b204261d/
✍ Bond, Andrew D. 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 347 KB
Uranyl bis-iminophosphorane complexes wi
Uranyl bis-iminophosphorane complexes with in- and out-of-plane equatorial coordinationElectronic supplementary information (ESI) available: Variable temperature 1H NMR spectra; Raman spectra; solid state diffuse reflectance electronic absorption spectra; luminescence spectra; interatomic distances of the optimised structures of 1* and 2* from molecular modelling calculations. See http://www.rsc.org/suppdata/dt/b3/b304602h/
✍ Sarsfield, Mark J.; Steele, Helen; Helliwell, Madeleine; Teat, Simon J. 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 235 KB
The interaction of the most stable guani
The interaction of the most stable guanine tautomers with water. The structure and properties of monohydratesElectronic supplementary information (ESI) available: Geometries of a guanine moiety in isolated molecules and monohydrates of the Gua9, Gua7 and Gua9* tautomers (Tables S1, S2 and S3). See http://www.rsc.org/suppdata/cp/b2/b205351a/
✍ Shishkin, Oleg V.; Sukhanov, Oleg S.; Gorb, Leonid; Leszczynski, Jerzy 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 133 KB
Molecular dynamics simulations for the c
Molecular dynamics simulations for the complexation of Ln3+ and UO22+ ions with tridentate ligand diglycolamide (DGA)Electronic supplementary information (ESI) available: Figures S1–S5Eu3+–O distances and interaction energy between Eu3+ and TMDGA as a function of time in different media.See http://www.rsc.org/suppdata/cp/b2/b205127n/
✍ Hirata, Masaru; Guilbaud, Philippe; Dobler, Marc; Tachimori, Shoichi 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 484 KB