Volume 113; Issue 45

Journal of Physical Chemistry A

Volume 113; Issue 45

1

Energy Gaps in the 4f135d1 Manifold and Multiple Spontaneous Emissions in Yb2+-Doped CsCaBr3†

Seijo, Luis, Barandiarán, Zoila, Sánchez-Sanz, Goar

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 377 KB

english, 2009

2

On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations†

Hirata, So, Miller, Edward B., Ohnishi, Yu-ya, Yagi, Kiyoshi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 643 KB

english, 2009

3

Koopmans’ Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach †

Plakhutin, Boris N., Davidson, Ernest R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 176 KB

english, 2009

4

Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Symmetric Top Molecules: Application to H 3 O + and D 3 O +†

Petit, Andrew S., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 566 KB

english, 2009

5

Identifying the Molecular Origin of Global Warming †

Bera, Partha P., Francisco, Joseph S., Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.04 MB

english, 2009

6

Configurations of Equivalent Electrons †

Taylor, Peter R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 113 KB

english, 2009

7

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method †

Mitrić, Roland, Werner, Ute, Wohlgemuth, Matthias, Seifert, Gotthard, Bonačić-Koutecký, Vlasta

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.04 MB

english, 2009

8

Structure and Dynamics of the UO 22+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study †

Frick, Robert J., Hofer, Thomas S., Pribil, Andreas B., Randolf, Bernhard R., Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.55 MB

english, 2009

9

Electronic Structure and Chemical Bonding in the Lowest Electronic States of TcN †

Borin, Antonio Carlos, Gobbo, João Paulo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 223 KB

english, 2009

10

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment †

Jaramillo, Paula, Coutinho, Kaline, Canuto, Sylvio

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.87 MB

english, 2009

11

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State †

Szymczak, Jaroslaw J., Barbatti, Mario, Soo Hoo, Jason T., Adkins, Jaclyn A., Windus, Theresa L., Nachtigallová, Dana, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.28 MB

english, 2009

12

A Systematic Comparison of Second-Order Polarization Propagator Approximation and Equation-of-Motion Coupled Cluster Singles and Doubles C−C, C−N, N−N, C−H, and N−H Spin−Spin Coupling Constants †

Del Bene, Janet E., Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.60 MB

english, 2009

13

High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C 3 H 2 Carbenes †

Vázquez, Juana, Harding, Michael E., Gauss, Jürgen, Stanton, John F.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 346 KB

english, 2009

14

On the Ionization Energy of HfO †

Stoll, Hermann, Peterson, Kirk A., Merritt, Jeremy M., Heaven, Michael C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 56 KB

english, 2009

15

Interfacial Electron Transfer in TiO 2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes †

Jakubikova, Elena, Snoeberger III, Robert C., Batista, Victor S., Martin, Richard L., Batista, Enrique R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.56 MB

english, 2009

16

The Hydrolysis Activity of Adenosine Triphosphate in Myosin: A Theoretical Analysis of Anomeric Effects and the Nature of the Transition State †

Yang, Yang, Cui, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.50 MB

english, 2009

17

Site Disorder in Ice VII Arising from Hydrogen Bond Fluctuations †

Knight, Chris, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.07 MB

english, 2009

18

Study of the Mechanism of the N−CO Photodissociation in N , N -Dimethylformamide by Direct Trajectory Surface Hopping Simulations †

Eckert-Maksić, Mirjana, Antol, Ivana

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.90 MB

english, 2009

19

O( 3 P) + C 2 H 4 Potential Energy Surface: Study at the Multireference Level †

West, Aaron C., Kretchmer, Joshua S., Sellner, Bernhard, Park, Kyoyeon, Hase, William L., Lischka, Hans, Windus, Theresa L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.16 MB

english, 2009

20

Spectroscopic Properties and Potential Energy Surfaces for Curium Hydrides: CmH 2 , CmH 2+ , CmH, and CmH +†

Balasubramanian, K., Cao, Zhiji

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.53 MB

english, 2009

21

Interactions of Dimethylsulfoxide with a Dipalmitoylphosphatidylcholine Monolayer Studied by Vibrational Sum Frequency Generation †

Chen, Xiangke, Allen, Heather C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.25 MB

english, 2009

22

Evaluation of the Spin−Orbit Interaction within the Graphically Contracted Function Method †

Brozell, Scott R., Shepard, Ron

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 137 KB

english, 2009

23

Chemical Bonding in the N 2 Molecule and the Role of the Quantum Mechanical Interference Effect †

Cardozo, Thiago Messias, Nascimento, Marco Antonio Chaer

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.63 MB

english, 2009

24

Ab Initio Characterization of C 6†

Massó, H., Senent, M. L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 626 KB

english, 2009

25

Theoretical Study on the f−f Transition Intensities of Lanthanide Trihalide Systems †

Hatanaka, Miho, Yabushita, Satoshi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.35 MB

english, 2009

26

Publications of Russell M. Pitzer

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 43 KB

english, 2009

27

Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U 4+ and U 5+†

Beck, Eric V., Brozell, Scott R., Blaudeau, Jean-Philippe, Burggraf, Larry W., Pitzer, Russell M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 79 KB

english, 2009

28

Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride †

Dolg, Michael, Cao, Xiaoyan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 604 KB

english, 2009

29

Improved Embedding Ab Initio Model Potentials for Embedded Cluster Calculations †

Pascual, José Luis, Barros, Noémi, Barandiarán, Zoila, Seijo, Luis

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.17 MB

english, 2009

30

The Unusual Solid-State Structure of Mercury Oxide: Relativistic Density Functional Calculations for the Group 12 Oxides ZnO, CdO, and HgO †

Biering, Susan, Hermann, Andreas, Furthmüller, Jürgen, Schwerdtfeger, P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.01 MB

english, 2009

31

Autobiography of Russell M. Pitzer

Pitzer, Russell M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 40 KB

english, 2009

32

Relativistic Coupled Cluster (RCC) Computation of the Electric Dipole Moment Enhancement Factor of Francium Due to the Violation of Time Reversal Symmetry †

Mukherjee, Debashis, Sahoo, B. K., Nataraj, H. S., Das, B. P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 193 KB

english, 2009

33

Theoretical Study on the Reaction of Ground State Cyano Radical with Propylene in Titan’s Atmosphere †

Huang, C. H., Kaiser, R. I., Chang, A. H. H.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.66 MB

english, 2009

34

Combustion Pathways of the Alkylated Heteroaromatics: Bond Dissociation Enthalpies and Alkyl Group Fragmentations †

Hayes, Carrigan J., Hadad, Christopher M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 594 KB

english, 2009

35

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment

Jaramillo, Paula, Coutinho, Kaline, Canuto, Sylvio

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 50 KB

english, 2009

36

Tribute to Russell M. Pitzer

Shavitt, Isaiah

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.63 MB

english, 2009

37

Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium †

Marçalo, Joaquim, Gibson, John K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 286 KB

english, 2009

38

Bonding in ClF n ( n = 1−7) Molecules: Further Insight into the Electronic Structure of Hypervalent Molecules and Recoupled Pair Bonds †

Chen, Lina, Woon, David E., Dunning, Thom H.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 909 KB

english, 2009

39

Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements †

Dyall, Kenneth G.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 73 KB

english, 2009

40

Au n Hg m Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates? †

Zaleski-Ejgierd, Patryk, Pyykkö, Pekka

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 492 KB

english, 2009

41

Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited †

Müller, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.41 MB

english, 2009

42

Monte Carlo Simulations and Atomic Calculations for Auger Processes in Biomedical Nanotheranostics †

Montenegro, Maximiliano, Nahar, Sultana N., Pradhan, Anil K., Huang, Ke, Yu, Yan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

43

Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MH x (H 2 ) y (M = Tb−Lu, x = 1−4, y = 0−3) †

Wang, Xuefeng, Andrews, Lester, Infante, Ivan, Gagliardi, Laura

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 447 KB

english, 2009

44

Resonant X-ray Enhancement of the Auger Effect in High- Z Atoms, Molecules, and Nanoparticles: Potential Biomedical Applications †

Pradhan, Anil K., Nahar, Sultana N., Montenegro, Maximiliano, Yu, Yan, Zhang, H. L., Sur, Chiranjib, Mrozik, Michael, Pitzer, Russell M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.92 MB

english, 2009

45

Optical Spectroscopic Studies of Mononitrated Benzo[ a ]pyrenes †

Vyas, Shubham, Onchoke, Kefa K., Rajesh, Cheruvallil S., Hadad, Christopher M., Dutta, Prabir K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.65 MB

english, 2009

46

Electronic Spectroscopy of UO 2 Cl 2 Isolated in Solid Ar †

Jin, Jin, Gondalia, Raj, Heaven, Michael C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 187 KB

english, 2009

47

Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule †

Sørensen, Lasse Kragh, Knecht, Stefan, Fleig, Timo, Marian, Christel M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 590 KB

english, 2009

48

Benchmarking Electronic Structure Calculations on the Bare UO 22+ Ion: How Different are Single and Multireference Electron Correlation Methods? †

Réal, Florent, Gomes, André Severo Pereira, Visscher, Lucas, Vallet, Valérie, Eliav, Ephraim

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 255 KB

english, 2009

49

Dimetallocene Carbonyls of the Third-Row Transition Metals: The Quest for High-Order Metal−Metal Multiple Bonds †

Xu, Bing, Li, Qian-Shu, Xie, Yaoming, King, R. Bruce, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.46 MB

english, 2009

50

Energy-Consistent Pseudopotentials for the 5d Elements—Benchmark Calculations for Oxides, Nitrides, and Pt 2†

Spohn, Benjamin, Goll, Erich, Stoll, Hermann, Figgen, Detlev, Peterson, Kirk A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 378 KB

english, 2009

51

Graduate Students and Postdoctoral Associates of Russell M. Pitzer

Journal:

Journal of Physical Chemistry A

Year:

2009

File:

PDF, 17 KB

2009

52

Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry †

Hartono, Albert, Lu, Qingda, Henretty, Thomas, Krishnamoorthy, Sriram, Zhang, Huaijian, Baumgartner, Gerald, Bernholdt, David E., Nooijen, Marcel, Pitzer, Russell, Ramanujam, J., Sadayappan, P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

53

Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives †

Schoendorff, George, Windus, Theresa L., de Jong, Wibe A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.64 MB

english, 2009

54

Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method †

Kistler, Kurt A., Matsika, Spiridoula

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.17 MB

english, 2009

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Tor version

Z-Library

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски