✦ LIBER ✦

Adenine⋯2,4-difluorotoluene (modified base) pair: potential and free-energy surfaces: Non-empirical and empirical potential studies

✍ Scribed by Filip Ryjáček; Martin Kratochvı́l; Pavel Hobza

Book ID: 108313065
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 330 KB
Volume: 313
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(99)01013-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Uracil Dimer: Potential Energy and Free

Uracil Dimer: Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree−Fock and Empirical Potential Studies

✍ Kratochvíl, Martin; Engkvist, Ola; Šponer, Jiří; Jungwirth, Pavel; Hobza, Pavel 📂 Article 📅 1998 🏛 American Chemical Society 🌐 English ⚖ 125 KB

A non-empirical SCF MO study on the firs

A non-empirical SCF MO study on the first triplet state potential energy surfaces and vibrational frequencies of simple thiocarbonyls

✍ P.G.. Mezey; R.P. Steer; A. Kapur 📂 Article 📅 1978 🏛 Elsevier Science ⚖ 89 KB

Potential Energy and Free Energy Surface

Potential Energy and Free Energy Surfaces of All Ten Canonical and Methylated Nucleic Acid Base Pairs: Molecular Dynamics and Quantum Chemical ab Initio Studies

✍ Kabeláč, Martin; Hobza, Pavel 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 331 KB

Theoretical study of X + H2 → XH + H and

Theoretical study of X + H2 → XH + H and reverse reactions (X = F, Cl, Br, I) using a new empirical potential energy surface

✍ G. Lendvay; B. László; T. Bérces 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 353 KB

A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H+HX + H (X = F, Cl, Br, I) and the reverse re

Potential Energy Surfaces of an Adenine−

Potential Energy Surfaces of an Adenine−Thymine Base Pair and Its Methylated Analogue in the Presence of One and Two Water Molecules: Molecular Mechanics and Correlated Ab Initio Study

✍ Kabeláč, Martin; Zendlová, Lucie; Řeha, David; Hobza, Pavel 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 517 KB

Intercalators. 1. Nature of Stacking Int

Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study

✍ Řeha, David; Kabeláč, Martin; Ryjáček, Filip; Šponer, Jiří; Šponer, Judit E.; 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 427 KB