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Anharmonic vibrational resonances in small water clusters
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List of references:
- Вода и ее роль в регуляции биологических процессов. — Ижевск: Институт компьютерных исследований, 2004. — 211 с. .
- Молекулярная биофизика. — М: Наука, 1975. — 616 с. .
- PC GAMESS 7.0. — [Электронный ресурс]. — http://classic.chem.msu.su/gran/gamess/index.html. .
- Колебания молекул. — М: Наука, 1972. — 699 с. , , , .
- Водные кластеры: структуры и оптические колебательные спектры // Изв. вузов. Прикладная нелинейная динамика. — 2006. — Т. 14, № 5. — С. 110–119. .
- Квадратурные формулы 41, 47 и 53 порядка для сферы // ДАН. Математика. — 1992. — Т. 324, № 3. — С. 519–524. , .
- Биофизика. — М: Книжный дом «Университет», 1999. — 448 с. .
- Природа сил, определяющих нативные пространственные структуры глобулярных белков // Усп. соврем. биол. — 2006. — Т. 63. — С. 3–27. .
- Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation // J. Chem. Phys. — 2004. — V. 120. — P. 3059–3065. — DOI: 10.1063/1.1637580. — ads: 2004JChPh.120.3059B. .
- Anharmonic vibrational properties by a fully automated second-order perturbative approach // J. Chem. Phys. — 2005. — V. 122. — 014108. — DOI: 10.1063/1.1824881. — ads: 2005JChPh.122a4108B. .
- Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. — 1993. — V. 98. — P. 5648–5652. — DOI: 10.1063/1.464913. — ads: 1993JChPh..98.5648B. .
- Narrow Resonances of Water in Hydrogen-Bonded Nanocomplexes: Experiment and Quantum-Mechanical Calculation // Phys. Wave Phen. — 2005. — V. 13. — P. 113–122. , , , , .
- Theoretical Study of Water Clusters. I. Pentamer // Chem. Phys. Lett. — 1993. — V. 206. — P. 293–296. — DOI: 10.1016/0009-2614(93)85554-2. — ads: 1993CPL...206..293B. , , , .
- Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface // J. Chem. Phys. — 2002. — V. 116. — P. 5115–5124. — DOI: 10.1063/1.1447904. — ads: 2002JChPh.116.5115B. , .
- Simulation of coherent energy transfer in an α-helical peptide by Fermi resonance // Biophys. J. — 1992. — V. 61. — P. 316–333. — DOI: 10.1016/S0006-3495(92)81839-8. , .
- On the Mechanism of ATP Hydrolysis in F1-ATPase // Biophys. J. — 2003. — V. 85. — P. 2253–2266. — DOI: 10.1016/S0006-3495(03)74650-5. , , .
- Fermi Resonance — New Applications of an Old Effect // Fluct. Noise Lett. — 2004. — V. 4. — P. 183–193. — DOI: 10.1142/S0219477504001823. , , , .
- Observation of the cyclic water hexamer in solid parahydrogen // J. Chem. Phys. — 2001. — V. 115. — P. 6807–6810. — DOI: 10.1063/1.1410940. — ads: 2001JChPh.115.6807F. , .
- Gaussian 03, Revision B.05. — Wallingford CT: Gaussian, Inc, 2004. , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , .
- Structures, Binding Energies, and Spectra of Isoenergetic Water Hexamer Clusters: Extensive Ab Initio Studies // J. Chem. Phys. — 1998. — V. 109. — P. 5886–5895. — DOI: 10.1063/1.477211. — ads: 1998JChPh.109.5886K. , .
- An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies // J. Chem. Phys. — 1995. — V. 103. — P. 1085–1098. — DOI: 10.1063/1.470701. — ads: 1995JChPh.103.1085K. , , , .
- A Chemist’s Guide to Density Functional Theory. — New York: Wiley-VCH, 2001. — 303 p. , .
- Molecular gradients and hessians implemented in density functional theory // J. Chem. Phys. — 1993. — V. 98. — P. 1398–1421. — DOI: 10.1063/1.465054. — ads: 1993JChPh..98.1398K. , .
- The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations // J. Chem. Phys. — 1995. — V. 103. — P. 2589–2602. — DOI: 10.1063/1.469681. — ads: 1995JChPh.103.2589M. , , , .
- Accurate structures and binding energies for small water clusters: The water trimer // J. Chem. Phys. — 1999. — V. 110. — P. 9435–9442. — DOI: 10.1063/1.478908. — ads: 1999JChPh.110.9435N. , , .
- Geometry optimization on potential energy surfaces / Modern Electronic Structure Theory / Part I. — Singapore, 1995. — P. 459–500. .
- Low-lying stationary points and torsional interconversions of cyclic (H2O)4: An ab initio study // J. Chem. Phys. — 1995. — V. 103. — P. 6114–6126. — DOI: 10.1063/1.470439. — ads: 1995JChPh.103.6114S. , , .
- Aspects of quartic and sextic centrifugal effects on rotational energy levels / Vibrational Spectra and Structure. — Amsterdam, 1977. — P. 1–89. .
- Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties // J. Chem. Phys. — 1994. — V. 100. — P. 2975–2988. — DOI: 10.1063/1.466439. — ads: 1994JChPh.100.2975W. — MathSciNet: MR1329738. , .
- Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles // J. Chem. Phys. — 2002. — V. 116. — P. 1493–1499. — DOI: 10.1063/1.1423941. — ads: 2002JChPh.116.1493X. , , .
- The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions, Spin States, and Thermochemical Properties // PNAS. — 2004. — V. 101. — P. 2673–2677. — DOI: 10.1073/pnas.0308730100. — ads: 2004PNAS..101.2673X. , .
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