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1

Refined energetic ordering for sulphate–water ( n = 3–6) clusters using high-level electronic structure calculations

Lambrecht, Daniel S., McCaslin, Laura, Xantheas, Sotiris S., Epifanovsky, Evgeny, Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 527 KB

english, 2012

2

The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih

Burnham, Christian J., Li, Jichen, Xantheas, Sotiris S., Leslie, Maurice

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 610 KB

english, 1999

3

Fast electron correlation methods for molecular clusters in the ground and excited states

Hirata †, So, Valiev, Marat, Dupuis, Michel, Xantheas, Sotiris S., Sugiki, Shinichiro, Sekino, Hideo

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 275 KB

english, 2005

4

Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers

Xantheas, Sotiris S., Dunning, Thom H.

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 1.34 MB

english, 1993

5

Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend

Imoto, Sho, Xantheas, Sotiris S., Saito, Shinji

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 3.47 MB

english, 2015

6

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H + (H 2 O) n =2–28 Clusters

Fournier, Joseph A., Wolke, Conrad T., Johnson, Mark A., Odbadrakh, Tuguldur T., Jordan, Kenneth D., Kathmann, Shawn M., Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 7.79 MB

english, 2015

7

The water dimer II: Theoretical investigations

Mukhopadhyay, Anamika, Xantheas, Sotiris S., Saykally, Richard J.

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 1.21 MB

english, 2018

8

Is Electronegativity a Useful Descriptor for the Pseudo-Alkali Metal NH4?

Alexander Whiteside, Dr. Sotiris S. Xantheas, Prof. Maciej Gutowski

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 344 KB

english, 2011

9

Cover Picture: Is Electronegativity a Useful Descriptor for the Pseudo-Alkali Metal NH4? (Chem. Eur. J. 47/2011)

Alexander Whiteside, Dr. Sotiris S. Xantheas, Prof. Maciej Gutowski

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.69 MB

english, 2011

10

Cluster-Controlled Photofragmentation: The Case of the Xe–Pyrrole Cluster

M. Laura Lipciuc, Fengyan Wang, Xueming Yang, Theofanis N. Kitsopoulos, George S. Fanourgakis, Sotiris S. Xantheas

Journal:

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

11

The potential energy surface of the ground state of carbon dioxide

Sotiris S. Xantheas, S.T. Elbert, Klaus Ruedenberg

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 348 KB

english, 1990

12

On the importance of zero-point effects in molecular level classical simulations of water

Christian J. Burnham, Sotiris S. Xantheas

Journal:

Journal of Molecular Liquids

Year:

2004

Language:

english

File:

PDF, 292 KB

english, 2004

13

Identifying the most stable networks in polyhedral water clusters

Mikhail V. Kirov, George S. Fanourgakis, Sotiris S. Xantheas

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 526 KB

english, 2008

14

The reorientation mechanism of hydroxide ions in water: A molecular dynamics study

Xiuquan Sun, Soohaeng Yoo, Sotiris S. Xantheas, Liem X. Dang

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 660 KB

english, 2009

15

The melting temperature of bulk silicon from ab initio molecular dynamics simulations

Soohaeng Yoo, Sotiris S. Xantheas, Xiao Cheng Zeng

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 420 KB

english, 2009

16

A systematic ab initio investigation of the open and ring structures of ozone

Thomas Müller, Sotiris S. Xantheas, Holger Dachsel, Robert J. Harrison, Jaroslaw Nieplocha, Ron Shepard, Gary S. Kedziora, Hans Lischka

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 99 KB

english, 1998

17

Binding energies and structures of C+Arn (n=1–5), clusters from first principles

G.E. Froudakis, G.S. Fanourgakis, S.C. Farantos, S.S. Xantheas

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 106 KB

english, 1998

18

Cooperativity and hydrogen bonding network in water clusters

Sotiris S Xantheas

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 262 KB

english, 2000

19

Potential energy surfaces of carbon dioxide

Sotiris S. Xantheas, Klaus Ruedenberg

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 886 KB

english, 1994

20

The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface

S. Xantheas, S. T. Elbert, K. Ruedenberg

Journal:

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

Year:

1991

Language:

english

File:

PDF, 1.82 MB

english, 1991

21

The ring opening of cyclopropylidene to allene: global features of the reaction surface

P. Valtazanos, S. T. Elbert, S. Xantheas, K. Ruedenberg

Journal:

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

Year:

1991

Language:

english

File:

PDF, 12.65 MB

english, 1991

22

The ring opening of cyclopropylidene to allene and the isomerization of allene:ab initiointerpretation of the electronic rearrangements in terms of quasi-atomic orbitals

S. Xantheas, P. Valtazanos, K. Ruedenberg

Journal:

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

Year:

1991

Language:

english

File:

PDF, 1.93 MB

english, 1991

23

Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limit

Robert J. Cave, Sotiris S. Xantheas, David Feller

Journal:

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

Year:

1992

Language:

english

File:

PDF, 1.56 MB

english, 1992

24

An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water

George S. Fanourgakis, Vinod Tipparaju, Jarek Nieplocha, Sotiris S. Xantheas

Journal:

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

Year:

2007

Language:

english

File:

PDF, 236 KB

english, 2007

25

A molecular level study of the aqueous microsolvation of acetylene

Demeter Tzeli, Aristides Mavridis, Sotiris S. Xantheas

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 613 KB

english, 2001

26

Computational chemistry: Dances with hydrogen cations

Xantheas, Sotiris S.

Journal:

Year:

2009

Language:

english

File:

PDF, 1.12 MB

english, 2009

27

Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X-·(H2O)2 (X = F, Cl, Br, I) Clusters

Ayotte, Patrick, Nielsen, Steen B., Weddle, Gary H., Johnson, Mark A., Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 132 KB

english, 1999

28

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

Hammond, Jeff R., Govind, Niranjan, Kowalski, Karol, Autschbach, Jochen, Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 437 KB

english, 2009

29

Potential energy surfaces near intersections

Atchity, Gregory J., Xantheas, Sotirios S., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.48 MB

english, 1991

30

Theoretical Study of Hydroxide Ion-Water Clusters

Xantheas, Sotiris S.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 947 KB

english, 1995

31

A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues

Gao-Lei Hou, Hui Wen, Dr. Kenneth Lopata, Dr. Wei-Jun Zheng, Dr. Karol Kowalski, Dr. Niranjan Govind, Dr. Xue-Bin Wang, Dr. Sotiris S. Xantheas

Journal:

Angewandte Chemie

Year:

2012

Language:

english

File:

PDF, 1.10 MB

english, 2012

32

Titelbild: A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues (Angew. Chem. 26/2012)

Gao-Lei Hou, Hui Wen, Dr. Kenneth Lopata, Dr. Wei-Jun Zheng, Dr. Karol Kowalski, Dr. Niranjan Govind, Dr. Xue-Bin Wang, Dr. Sotiris S. Xantheas

Journal:

Angewandte Chemie

Year:

2012

File:

PDF, 769 KB

2012

33

A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues

Gao-Lei Hou, Hui Wen, Dr. Kenneth Lopata, Dr. Wei-Jun Zheng, Dr. Karol Kowalski, Dr. Niranjan Govind, Dr. Xue-Bin Wang, Dr. Sotiris S. Xantheas

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 1.11 MB

english, 2012

34

Cover Picture: A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues (Angew. Chem. Int. Ed. 26/2012)

Gao-Lei Hou, Hui Wen, Dr. Kenneth Lopata, Dr. Wei-Jun Zheng, Dr. Karol Kowalski, Dr. Niranjan Govind, Dr. Xue-Bin Wang, Dr. Sotiris S. Xantheas

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 788 KB

english, 2012

35

Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20

Sotiris S. Xantheas

Journal:

The Canadian Journal of Chemical Engineering

Year:

2012

Language:

english

File:

PDF, 511 KB

english, 2012

36

Enhancement of hydrogen storage capacity in hydrate lattices

Soohaeng Yoo Willow, Sotiris S. Xantheas

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 1.29 MB

english, 2012

37

Structure of the Calix[4]arene−(H 2 O) Cluster: The World’s Smallest Cup of Water †

Hontama, Naoya, Inokuchi, Yoshiya, Ebata, Takayuki, Dedonder-Lardeux, Claude, Jouvet, Christophe, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.74 MB

english, 2010

38

Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions †

Wick, Collin D., Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 550 KB

english, 2009

39

The structure of the water trimer from ab initio calculations

Xantheas, Sotiris S., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 566 KB

english, 1993

40

On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy

Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 325 KB

english, 1996

41

Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

Imoto, Sho, Xantheas, Sotiris S., Saito, Shinji

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1008 KB

english, 2013

42

Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances

Garrett, Bruce C., Dixon, David A., Camaioni, Donald M., Chipman, Daniel M., Johnson, Mark A., Jonah, Charles D., Kimmel, Gregory A., Miller, John H., Rescigno, Thomas N., Rossky, Peter J., Xantheas,

Journal:

Chemical Reviews

Year:

2005

Language:

english

File:

PDF, 402 KB

english, 2005

43

Potential energy surfaces of ozone. I

Xantheas, Sotiris S., Atchity, Gregory J., Elbert, Stephen T., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.68 MB

english, 1991

44

Dimerization of Indanedioneketene to Spiro-oxetanone: A Theoretical Study

Bakalbassis, Evangelos G., Malamidou-Xenikaki, Elizabeth, Spyroudis, Spyros, Xantheas, Sotiris S.

Journal:

Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 2.01 MB

english, 2010

45

Unusual Inorganic Biradicals: A Theoretical Analysis

Miliordos, Evangelos, Ruedenberg, Klaus, Xantheas, Sotiris S.

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 756 KB

english, 2013

46

Microhydration Effects on the Intermediates of the S N 2 Reaction of Iodide Anion with Methyl Iodide

Doi, Keisuke, Togano, Eijiro, Xantheas, Sotiris S., Nakanishi, Ryuzo, Nagata, Takashi, Ebata, Takayuki, Inokuchi, Yoshiya

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 1.13 MB

english, 2013

47

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

Miliordos, Evangelos, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 872 KB

english, 2013

48

An intersection seam between the ground state of ozone and an excited state of like symmetrya)

Xantheas, S., Elbert, S. T., Ruedenberg, K.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 461 KB

english, 1990

49

Interaction potential of Al[sup 3+] in water from first principles calculations

Wasserman, Evgeny, Rustad, James R., Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 822 KB

english, 1997

50

Ab-Initio Total Energy Studies of the Static and Dynamical Properties of Ice Ih

Morrison, I., Li, J.-C., Jenkins, S., Xantheas, S. S., Payne, M. C.

Journal:

Journal of Physical Chemistry B

Year:

1997

Language:

english

File:

PDF, 235 KB

english, 1997

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