Amos, Roger J. : rechercher sur Z-Library

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1

Comparing long-range corrected functionals in the cis–trans isomerisation of the retinal chromophore

Rostov, Ivan V., Kobayashi, Rika, Amos, Roger D.

Journal:

Molecular Physics

Année:

2012

Langue:

english

Fichier:

PDF, 650 KB

english, 2012

2

Ab initio ro-vibrational levels of H3+ beyond the Born-Oppenheimer approximation

Bianca M. Dinelli, C.Ruth Le Sueur, Jonathan Tennyson, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 399 KB

english, 1995

3

Implementation of analytic derivative methods in quantum chemistry

Roger D. Amos, Julia E. Rice

Journal:

Computer Physics Reports

Année:

1989

Langue:

english

Fichier:

PDF, 2.80 MB

english, 1989

4

Options traders exhibit subadditive decision weights

Craig R. Fox, Brett A. Rogers, Amos Tversky

Journal:

Journal of Risk and Uncertainty

Année:

1996

Langue:

english

Fichier:

PDF, 588 KB

english, 1996

5

Higher analytic derivatives : III. Geometrical derivatives of the dipole and dipole polarizabilities

Jayatilaka, Dylan, Maslen, Paul E., Amos, Roger D., Handy, Nicholas C.

Journal:

Molecular Physics

Année:

1992

Langue:

english

Fichier:

PDF, 1.15 MB

english, 1992

6

Bone marrow necrosis and fat embolism syndrome in sickle cell disease: Increased susceptibility of patients with non-SS genotypes and a possible association with human parvovirus B19 infection

Tsitsikas, Dimitris A., Gallinella, Giorgio, Patel, Sneha, Seligman, Henry, Greaves, Paul, Amos, Roger J.

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 448 KB

english, 2014

7

Theoretical investigation of the isomerisation of merocyanine

Kobayashi, Rika, Amos, Roger D.

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 381 KB

english, 2013

8

Ab initio investigation of the structures and energies of spiropyran and merocyanine isomers

Amos, Roger D, Kobayashi, Rika

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 401 KB

english, 2015

9

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets

Amos, Roger, Kobayashi, Rika

Journal:

Journal of Physical Chemistry A

Année:

2016

Langue:

english

Fichier:

PDF, 2.42 MB

english, 2016

10

Statistical Methods for Anomalous Discrete Time Series Based on Minimum Cell Count

Chih-Chieh Wu, Roger C. Grimson, Christopher I. Amos, Sanjay Shete

Journal:

Biometrical Journal

Année:

2008

Langue:

english

Fichier:

PDF, 107 KB

english, 2008

11

Hepatic transplantation survival: Correlation with adenine nucleotide level in donor liver

Amos Lanir, Roger L. Jenkins, Cary Caldwell, Robert G. L. Lee, Urmila Khettry, Melvin E. Clouse

Journal:

Année:

1988

Langue:

english

Fichier:

PDF, 598 KB

english, 1988

12

Corrections to molecular one-electron properties using møller-plesset perturbation theory

Journal:

Chemical Physics Letters

Année:

1980

Langue:

english

Fichier:

PDF, 469 KB

english, 1980

13

A theoretical study of hyperpolarizability effects in the measurement of molecular quadrupole moments

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 261 KB

english, 1982

14

Electric and magnetic properties of CO, HF, HCI, and CH3F

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 335 KB

english, 1982

15

Stationary points on the potential energy surface of (C2H2)3

Richard G.A. Bone, Christopher W. Murray, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1989

Langue:

english

Fichier:

PDF, 667 KB

english, 1989

16

The analytic gradient of the perturbative triplet excitations correction to the Brueckner doubles method

Rika Kobayashi, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 589 KB

english, 1991

17

Spin contamination in single-determinant wavefunctions

Jamie S. Andrews, Dylan Jayatilaka, Richard G.A. Bone, Nicholas C. Handy, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 737 KB

english, 1991

18

Gradient theory applied to restricted (open-shell) Møller—Plesset theory

David J. Tozer, Jamie S. Andrews, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 592 KB

english, 1992

19

Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets

Christopher W. Murray, Gregory J. Laming, Nicholas C. Handy, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 541 KB

english, 1992

20

The harmonic frequencies of benzene

Nicholas C. Handy, Paul E. Maslen, Roger D. Amos, Jamie S. Andrews, Christopher W. Murray, Gregory J. Laming

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 951 KB

english, 1992

21

The determination of hyperpolarisabilities using density functional theory

Susan M. Colwell, Christopher W. Murray, Nicholas C. Handy, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 692 KB

english, 1993

22

Structures and vibrational frequencies of FOOF and FONO using density functional theory

Roger D. Amos, Christopher W. Murray, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 485 KB

english, 1993

23

Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods

Sean A.C. McDowell, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 298 KB

english, 1995

24

The diagonal born-oppenheimer correction for He2+ and F+H2

Andrew G. Ioannou, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 598 KB

english, 1996

25

Dynamic CCSD polarisabilities of CHF3 and CHCl3

Rika Kobayashi, Roger D. Amos, Henrik Koch, Poul Jørgensen

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 238 KB

english, 1996

26

Late Neogene erosion of the Agulhas Moat and the Oligocene position of Subantarctic Surface Water

William G. Siesser, John Rogers, Amos Winter

Journal:

Année:

1988

Langue:

english

Fichier:

PDF, 1021 KB

english, 1988

27

Structures, harmonic frequencies and infrared intensities of the dimers of H2O and H2S

Journal:

Chemical Physics

Année:

1986

Langue:

english

Fichier:

PDF, 594 KB

english, 1986

28

The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex

Rika Kobayashi, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 108 KB

english, 2006

29

Erratum to ‘The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex’ [Chem. Phys. Lett. 420 (2006) 106–109]

Rika Kobayashi, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 54 KB

english, 2006

30

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals

Carole Van Caillie, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 88 KB

english, 2000

31

Study of excited states of furan and pyrrole by time-dependent density functional theory

Rudolf Burcl, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 216 KB

english, 2002

32

Dipole moments in excited state DFT calculations

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 74 KB

english, 2002

33

Open-shell M∅ller—Plesset perturbation theory

Roger D. Amos, Jamie S. Andrews, Nicholas C. Handy, Peter J. Knowles

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 729 KB

english, 1991

34

Restricted Møller—Plesset theory for open-shell molecules

Peter J. Knowles, Jamie S. Andrews, Roger D. Amos, Nicholas C. Handy, John A. Pople

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 652 KB

english, 1991

35

Time-dependent density functional theory applied to Raman scattering from methane

Andrew G. Ioannou, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 330 KB

english, 1997

36

The calculation of frequency-dependent polarizabilities using current density functional theory

Andrew G. Ioannou, Susan M. Colwell, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 507 KB

english, 1997

37

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods

Carole Van Caillie, Roger D Amos

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 76 KB

english, 1998

38

Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach

Philip J. Wilson, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 91 KB

english, 1999

39

Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

Carole Van Caillie, Roger D. Amos

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 77 KB

english, 2000

40

Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy

Susan M. Colwell, Dylan Jayatilaka, Paul E. Maslen, Roger D. Amos, Nicholas C. Handy

Journal:

International Journal of Quantum Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 1002 KB

english, 1991

41

Electron densities from the Brueckner Doubles method

Caroline M. van Heusden, Rika Kobayashi, Roger D. Amos, Nicholas C. Handy

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1993

Langue:

english

Fichier:

PDF, 705 KB

english, 1993

42

Some investigations of the MP2-R12 method

Michael J. Bearpark, Nicholas C. Handy, Roger D. Amos, Paul E. Maslen

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1991

Langue:

english

Fichier:

PDF, 558 KB

english, 1991

43

The use of symmetry in direct Møller-Plesset second-order calculations

Christopher W. Murray, Jamie S. Andrews, Roger D. Amos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1993

Langue:

english

Fichier:

PDF, 373 KB

english, 1993

44

Double gametocyte infections in apicomplexan parasites of birds and reptiles

Roger Jovani, Luisa Amo, Elena Arriero, Oliver Krone, Alfonso Marzal, Peter Shurulinkov, Gustavo Tomás, Daniel Sol, Jana Hagen, Pilar López, José Martín, Carlos Navarro, Jordi Torres

Journal:

Parasitology Research

Année:

2004

Langue:

english

Fichier:

PDF, 156 KB

english, 2004

45

Factors Affecting Hospital Staff Judgments About Sickle Cell Disease Pain

James Elander, Malgorzata Marczewska, Roger Amos, Aldine Thomas, Sekayi Tangayi

Journal:

Journal of Behavioral Medicine

Année:

2006

Langue:

english

Fichier:

PDF, 899 KB

english, 2006

46

SCF and CI calculations of the one-electron properties of carbon monoxide as a function of internuclear distance

Journal:

Chemical Physics Letters

Année:

1979

Langue:

english

Fichier:

PDF, 335 KB

english, 1979

47

A configuration-interaction study of the polarizability derivatives of carbon monoxide

Journal:

Chemical Physics Letters

Année:

1980

Langue:

english

Fichier:

PDF, 436 KB

english, 1980

48

Multipole moments and polarizabulities of cyclopropane

Roger D. Amos, Jeffrey H. Williams

Journal:

Chemical Physics Letters

Année:

1981

Langue:

english

Fichier:

PDF, 293 KB

english, 1981

49

Multipole moments and polarizabilities of hydrogen fluoride. A comparison of confguration interaction and perturbation theory methods

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 559 KB

english, 1982

50

Analytic second derivatives with model potentials at SCF and MP2 levels

Dylan Jayatilaka, Roger D. Amos, Nobuaki Koga

Journal:

Chemical Physics Letters

Année:

1989

Langue:

english

Fichier:

PDF, 463 KB

english, 1989