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1

Hydration Dynamics and Time Scales of Coupled Water−Protein Fluctuations

Li, Tanping, Hassanali, Ali A., Kao, Ya-Ting, Zhong, Dongping, Singer, Sherwin J.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 1.58 MB

english, 2007

2

Multiparticle Monte Carlo moves: Algorithm for solids with free-energy determination

Sherwin J. Singer

Journal:

Computer Physics Communications

Year:

1990

Language:

english

File:

PDF, 727 KB

english, 1990

3

On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice

Kuo, Jer-Lai, Coe, James V., Singer, Sherwin J., Band, Yehuda B., Ojamäe, Lars

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 494 KB

english, 2001

4

Renormalized finite-cluster expansions

Singer, Sherwin J., Weeks, John D.

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 906 KB

english, 1987

5

Domain-array melting in the dipolar lattice gas

Hurley, M. M., Singer, Sherwin J.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 540 KB

english, 1992

6

Hydrogen bond ordering in ice V and the transition to ice XIII

Knight, Chris, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 659 KB

english, 2008

7

A reexamination of the ice III/IX hydrogen bond ordering phase transition

Knight, Chris, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 718 KB

english, 2006

8

Full Dimensional Quantum Calculations of Vibrational Energies of H5O+2.

Xinchuan Huang, Hyung Min Cho, Stuart Carter, Lars Ojamae, Joel M. Bowman, Sherwin J. Singer

Journal:

Year:

2003

File:

PDF, 51 KB

2003

9

Electronic angular momentum effects on photodissociation: fine structure cross sections and angular distributions for NaH → Na(2P12,32) + H(2S12)

Sherwin J. Singer, Karl F. Freed, Yehuda B. Band

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 443 KB

english, 1982

10

Non-monotonic dependence of electronic relaxation rate on solvent viscosity

Biman Bagchi, Sherwin Singer, David W. Oxtoby

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 751 KB

english, 1983

11

Photodissociation of homonuclear diatomics: Fine structure cross sections for Na2(X1Σg+) → Na(2S1/2) + Na(2P1/2,3/2

Walter S. Struve, Sherwin J. Singer, Karl F. Freed

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 498 KB

english, 1984

12

Low-energy resonances in photodissociation of CH+

Sherwin J. Singer, Karl F. Freed, Yehuda B. Band

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 453 KB

english, 1984

13

Monte Carlo simulation of methyl chloride monolayer on the surface of graphite

Wei Zhu, Sherwin J. Singer

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 678 KB

english, 2005

14

Potential energy surfaces and vibrational spectra of H5O and larger hydrated proton complexes

Lars Ojamäe, Isaiah Shavitt, Sherwin J. Singer

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 980 KB

english, 1995

15

Static and dynamic properties of the water/amorphous silica interface: a model for the undissociated surface

Ali A. Hassanali, Sherwin J. Singer

Journal:

Scientific Modeling and Simulation SMNS

Year:

2007

Language:

english

File:

PDF, 779 KB

english, 2007

16

Accurate non-local electron—argon pseudopotential for condensed phase simulation

Dario A. Estrin, Chiachin Tsoo, Sherwin J. Singer

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 613 KB

english, 1991

17

The Dissociated Amorphous Silica Surface: Model Development and Evaluation

Hassanali, Ali A., Zhang, Hui, Knight, Chris, Shin, Yun Kyung, Singer, Sherwin J.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 3.14 MB

english, 2010

18

Structural studies of Bacillus subtilis glutamine synthetase: Further purification, sulfhydryl groups, and the NH2-terminal amino acid sequence

Robert Hsu, Sherwin J. Singer, Pamela Keim, Thomas F. Deuel, Robert L. Heinrikson

Journal:

Archives of Biochemistry and Biophysics

Year:

1977

Language:

english

File:

PDF, 723 KB

english, 1977

19

Model for the Water−Amorphous Silica Interface: The Undissociated Surface

Hassanali, Ali A., Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 642 KB

english, 2007

20

A Molecular Dynamics Study of Lys-Trp-Lys: Structure and Dynamics in Solution Following Photoexcitation

Hassanali, Ali A., Li, Tanping, Zhong, Dongping, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 567 KB

english, 2006

21

Theory of diatomic molecule photodissociation: Electronic angular momentum influence on fragment and fluorescence cross sections

Singer, Sherwin J., Freed, Karl F., Band, Yehuda B.

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 2.06 MB

english, 1983

22

A Realistic Model For The Water-amorphous Silica Interface: Insights Into The Electrical Double Layer And Bioengineering Applications

Hassanali, Ali, Zhang, Hui, Shin, Yun Kyung, Knight, Chris, Singer, Sherwin J.

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 89 KB

english, 2009

23

Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters

McDonald, Shannon, Ojamäe, Lars, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 269 KB

english, 1998

24

Electro-osmotic flow of a model electrolyte

Zhu, Wei, Singer, Sherwin J., Zheng, Zhi, Conlisk, A. T.

Journal:

Physical Review E

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

25

Stochastic molecular dynamics study of cyclohexane isomerization

Kuharski, Robert A., Chandler, David, Montgomery, John A., Rabii, Faramarz, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 898 KB

english, 1988

26

Structure and vibrational spectra of H[sup +](H[sub 2]O)[sub 8]: Is the excess proton in a symmetrical hydrogen bond?

Ciobanu, Cristian V., Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 741 KB

english, 2000

27

Computational Analysis of the Potential Energy Surfaces of Glycerol in the Gas and Aqueous Phases: Effects of Level of Theory, Basis Set, and Solvation on Strongly Intramolecularly Hydrogen-Bonded Systems

Callam, Christopher S., Singer, Sherwin J., Lowary, Todd L., Hadad, Christopher M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 126 KB

english, 2001

28

Dissociation of a diatomic molecule to atomic fine structure states: Electronically nonadiabatic effects upon resonant two-photon dissociation

Singer, Sherwin J., Freed, Karl F., Band, Yehuda B.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 2.22 MB

english, 1984

29

Analysis of the Subcritical Carbon Dioxide−Water Interface

Zhang, Hui, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.74 MB

english, 2011

30

An AIMD Study of CPD Repair Mechanism in Water: Role of Solvent in Ring Splitting

Hassanali, Ali A., Zhong, Dongping, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.37 MB

english, 2011

31

Stripe Melting in a Two-Dimensional System with Competing Interactions

Stoycheva, Antitsa D., Singer, Sherwin J.

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 78 KB

english, 2000

32

Electronic spectra of NaAr4 and NaAr6: Isomerization and melting

Tsoo, Chiachin, Estrin, Dario A., Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.31 MB

english, 1992

33

Experimental evidence for surface freezing in supercooled n-alkane nanodroplets

Modak, Viraj P., Pathak, Harshad, Thayer, Mitchell, Singer, Sherwin J., Wyslouzil, Barbara E.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.55 MB

english, 2013

34

Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of Its Hydration Layer †

Li, Tanping, Hassanali, Ali A., Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 686 KB

english, 2008

35

Displacements, Mean-Squared Displacements, and Codisplacements for the Calculation of Nonequilibrium Properties

Agnihotri, Mithila V., Chen, Si-Han, Beck, Corey, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

36

Enumeration and Evaluation of the Water Hexamer Cage Structure

Tissandier, Michael D., Singer, Sherwin J., Coe, James V.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 150 KB

english, 2000

37

Molecular Mechanisms in the Repair of the Cyclobutane Dimer

Hassanali, Ali, Zhong, Dongping, Singer, Sherwin

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 98 KB

english, 2009

38

Hydration Dynamics As Revealed By The Fluorescence Stokes Shift: The Origin Of Slow Hydration Dynamics And Breakdown Of Linear Response

Li, Tanping, Hassanali, Ali A., Zhong, Dongping, Singer, Sherwin J.

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 41 KB

english, 2009

39

Graph invariants for periodic systems: Towards predicting physical properties from the hydrogen bond topology of ice

Kuo, Jer-Lai, Singer, Sherwin J.

Journal:

Physical Review E

Year:

2003

Language:

english

File:

PDF, 465 KB

english, 2003

40

Scaling theory for two-dimensional systems with competing interactions

Stoycheva, Antitsa D., Singer, Sherwin J.

Journal:

Physical Review E

Year:

2001

Language:

english

File:

PDF, 165 KB

english, 2001

41

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

42

Potential models for simulations of the solvated proton in water

Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 672 KB

english, 1998

43

Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI

Knight, Chris, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 159 KB

english, 2005

44

Correlation Function Quantum Monte Carlo Study of the Excited Vibrational States of H 5 O 2+ †

Cho, Hyung Min, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 166 KB

english, 2004

45

An AIMD Study of the CPD Repair Mechanism in Water: Reaction Free Energy Surface and Mechanistic Implications

Hassanali, Ali A., Zhong, Dongping, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.80 MB

english, 2011

46

Non-adiabatic effects on the photodissociation of diatomic molecules to open-shell atoms. Resonances, polarizations and angular distributions for the CH+ model systems

Williams, Carl J., Freed, Karl F., Singer, Sherwin J., Band, Yehuda B.

Journal:

Faraday Discussions of the Chemical Society

Year:

1986

Language:

english

File:

PDF, 1.22 MB

english, 1986

47

Orientation, alignment, and hyperfine effects on dissociation of diatomic molecules to open shell atoms

Band, Yehuda B., Freed, Karl F., Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 904 KB

english, 1986

48

The water–amorphous silica interface: Analysis of the Stern layer and surface conduction

Zhang, Hui, Hassanali, Ali A., Shin, Yun Kyung, Knight, Chris, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 811 KB

english, 2011

49

Buckling induced by dilative strain in two- and three-dimensional layered materials

Singer, Sherwin J.

Journal:

Physical Review E

Year:

2000

Language:

english

File:

PDF, 632 KB

english, 2000

50

Topology versus temperature: Thermal behavior of H[sup +](H[sub 2]O)[sub 8] and H[sup +](H[sub 2]O)[sub 16]

Singer, Sherwin J., McDonald, Shannon, Ojamäe, Lars

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 698 KB

english, 2000

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