Volume 105; Issue 19-22

Main
Molecular Physics
Volume 105; Issue 19-22

Molecular Physics

Volume 105; Issue 19-22

1

Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods

Epifanovsky, Evgeny, Krylov, Anna I.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 268 KB

english, 2007

2

High-order entropy measures and spin-free quantum entanglement for molecular problems

Luzanov, A. V., Prezhdo, O.V.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 195 KB

english, 2007

3

A new perspective on chemical and physical processes: the reaction force

Toro-Labbé, A., Gutiérrez-Oliva, S., Murray, J. S., Politzer, P.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 178 KB

english, 2007

4

Some comments on the DIIS method

Shepard, Ron, Minkoff, Michael

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 399 KB

english, 2007

5

Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches

Matthews, Devin A., Vázquez, Juana, Stanton, John F.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 146 KB

english, 2007

6

Dual-basis self-consistent field methods: 6-31G * calculations with a minimal 6-4G primary basis

Steele, Ryan P., Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 3.26 MB

english, 2007

7

Comparison of models with distributed polarizable sites for describing water clusters

Defusco, Albert, Schofield, Daniel P., Jordan, Kenneth D.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 1.16 MB

english, 2007

8

Local correlation methods with a natural localized molecular orbital basis

Mata, Ricardo A., Werner, Hans-Joachim

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 208 KB

english, 2007

9

Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides

Gaigeot, Marie-Pierre, Martinez, Michaël, Vuilleumier, Rodolphe

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 612 KB

english, 2007

10

The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets

Prascher, Brian P., Wilson, Angela K.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 701 KB

english, 2007

11

Analytic derivative calculation of electronic g -tensors based on multireference configuration interaction wavefunctions

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 151 KB

english, 2007

12

On the construction of hybrid potential energy functions for the treatment of local anharmonicity in molecular vibrations

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 280 KB

english, 2007

13

Phonon-assisted transport of a reactive atom in the lattice of a solid metal catalyst

Baird, James K.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

14

Anharmonic force fields of bromofluoromethane

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 144 KB

english, 2007

15

The lowest triplet electronic states of polyacenes and perfluoropolyacenes

Zhang, Xiuhui, Li, Qian-Shu, Xie, Yaoming, Schaefer, Henry F.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 173 KB

english, 2007

16

Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron

Lee, Han Myoung, Odde, Srinivas, Mhin, Byung Jin, Suh, Seung Bum, Kim, Kwang S.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 292 KB

english, 2007

17

Correlation energies for small magnesium clusters in comparison with bulk magnesium

Voloshina, E., Paulus, B.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 292 KB

english, 2007

18

W4 thermochemistry of P 2 and P 4 . Is the CODATA heat of formation of the phosphorus atom correct?

Karton, Amir, Martin, Jan M. L.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 147 KB

english, 2007

19

Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections

Lee, Myung Won, Levchenko, Sergey V., Rappe, Andrew M.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 164 KB

english, 2007

20

Second-order generalized Van Vleck perturbation theory calculations of potential energy curves for the dissociation of the C–H bond in methane

Azenkeng, Alexander, Khait, Yuriy G., Hoffmann, Mark R.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 184 KB

english, 2007

21

The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set

Kadantsev, Eugene S., Klooster, Rob, De Boeij, Paul L., Ziegler, Tom

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 235 KB

english, 2007

22

Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations

Elsohly, Adel M., Shaw, Cynthia L., Guice, Marlo E., Smith, Brittney D., Tschumper, Gregory S.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 138 KB

english, 2007

23

Do the low-energy conformers of nerve agents (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman

Majumdar, D., Roszak, S., Leszczynski, J.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 443 KB

english, 2007

24

Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of from o -, m -, and p -chlorotoluene radical cations

Kim, Seung-Joon, Shin, Chang-Ho, Shin, Seung Koo

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 201 KB

english, 2007

25

Analytical nuclear gradients for the MP2-R12 method

Kordel, E., Villani, C., Klopper, W.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 190 KB

english, 2007

26

Analytic evaluation of Raman intensities in coupled-cluster theory

P. O'Neill, Darragh, Kállay, Mihály, Gauss, Jürgen

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 139 KB

english, 2007

27

Binuclear manganese(II) complexes in biological systems

Liu, S. B., Perera, L., Pedersen, L. G.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 527 KB

english, 2007

28

The problematic case of ( S )-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion

Crawford, T. Daniel, Tam, Mary C., Abrams, Micah L.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 401 KB

english, 2007

29

Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model

Aguilar-Mogas, A., Crehuet, R., Giménez, X., Bofill, J. M.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 875 KB

english, 2007

30

Structure and binding energies of the porphine dimer

Mück-lichtenfeld, Christian, Grimme, Stefan

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 274 KB

english, 2007

31

The mechanism of a barrierless reaction: hidden transition state and hidden intermediates in the reaction of methylene with ethene

Joo, Hyun, Kraka, Elfi, Quapp, Wolfgang, Cremer, Dieter

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 1.73 MB

english, 2007

32

Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Nakai, Hiromi, Ikabata, Yasuhiro, Tsukamoto, Yasuhiro, Imamura, Yutaka, Miyamoto, Kaito, Hoshino, Minoru

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 173 KB

english, 2007

33

Role of rotational entropy in benzyl isocyanide isomerization

Jechow, Jason, Ziegler, Tom

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 329 KB

english, 2007

34

Is the divide-and-conquer Hartree–Fock method valid for calculations of delocalized systems?

Akama, Tomoko, Fujii, Atsuhiko, Kobayashi, Masato, Nakai, Hiromi

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 282 KB

english, 2007

35

Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether

Sonnenberg, Jason L., Schlegel, H. Bernhard

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 1.20 MB

english, 2007

36

The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory

Distasio, Robert A., Steele, Ryan P., Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 194 KB

english, 2007

37

Ab initio rovibrational spectra of , BeHD 2 + and

Page, Alister J., von Nagy-Felsobuki, Ellak I.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 1.51 MB

english, 2007

38

Ab initio kinetic prediction of branching rate constants for reactions of H atoms with CH 3 O and CH 2 OH

Xudagger, , Kun, Xu, Z. F., Lin, M. C.

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 562 KB

english, 2007

39

Péter Pulay, man and scientist

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 870 KB

english, 2007

40

Miscellany

Journal:

Molecular Physics

Year:

2007

File:

PDF, 408 KB

2007

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