Search CORE

11 research outputs found

Quixote: An Internet project to build a distributed Open Knowledgebase for quantum chemistry

Author: Adams SE
Echenique P
Estrada J
Hanwell MD
Murray-Rust P
Phadungsukanan W
Thomas J
Westerhoff L
Publication venue
Publication date: 01/01/2011
Field of study

ePubs: the open archive for STFC research publications

Memex for computational chemistry

Author: Beke-Somfai T
Echenique P
Hanwell M
Murray-Rust P
Phadungsukanan W
Rzepa H
Thomas J
Westerhoff L
Publication venue
Publication date: 01/01/2011
Field of study

ePubs: the open archive for STFC research publications

Open Chemistry, JupyterLab

Author: Hanwell M. D.
Heller S. R.
Kluyver T.
Merkel D.
Murray‐Rust P.
Murray‐Rust P.
Phadungsukanan W.
Smith D.
Publication venue: 'Wiley'
Publication date
Field of study

Cheminformatics: Mobile Workflows and Data Sources

Author: Bolton E. E.
Brecher J.
Canny S. A.
Clark A. M.
Clark A. M.
Clark A. M.
Clark A. M.
Clark A. M.
Ekins S.
Ekins S.
Ertl P.
Heller S.
Jeliazkova N.
McNaught A.
Phadungsukanan W.
Warr W. A.
Weininger D.
Williams A. J.
Willighagen E. L.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Managing the Computational Chemistry Big Data Problem: The ioChem-BD

Author: Adams S.
Allinson J.
C. Bo
C. de Graaf
Chen M.
F. Maseras
Frey J. G.
Hanson R. M.
Hummelshøj J. S.
J. M. Poblet
Lagoze C.
Lynch C.
M. Álvarez-Moreno
Murray-Rust P.
N. López
Ortiz I. M.
Phadungsukanan W.
Smith M.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Sol–gel preparation of NixCu1–x/silica nanocomposites using different silica precursors

Author: A Natarajan
AB Salunkhe
AH Lu
AK Gupta
G Ferk
G Ferk
I Ban
I Ban
J Ahmed
J Herzler
J Stergar
J Stergar
J Stregar
K Simeodinis
K Xia
Kumar CSSR
L Durivault
LL Qiao
LR Avila
M Salvador
M Wen
MZ Wu
R Parimaladevi
R Takahashi
S Mornet
SP Wu
T Ogi
T Yamauchi
U Maver
V Leontyev
W Phadungsukanan
W Songping
W Wang
YJ Eo
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Open-Source Tools, Techniques, and Data in Chemoinformatics

Author: A Dalby
AJ Saldanha
AS Cline
AT Valko
B Bienfait
C Steinbeck
CM Song
D Weininger
DJ Gluck
G Weiss
IV Filippov
JD Holliday
JE Ash
JM Barnard
K D Grave
LE Fritts
LN Santagata
M Karthikeyan
M Karthikeyan
M Karthikeyan
M Vogt
MC Schatz
MJL Hoon
NM O’Boyle
P Ertl
PAP Bath
PF Sorter
RA Sayle
S Krause
W Phadungsukanan
W T Wipke
WA Warr
X Chen
Y Takahashi
Y Wang
Z Huang
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing

Author: A Abouzied
A Herráez
A Hospital
A McNaught
A Rajasekar
A Thusoo
AM Simms
B Hess
CJ Cramer
D Weininger
DA Case
Daniel R Roe
DR Roe
FC Bernstein
G Terstyanszky
G Tillmann
I Foster
J Saltz
J Šponer
JC Thibault
Julien C Thibault
Julio C Facelli
K Degtyarenko
K Kawamoto
KL Schuchardt
M Svensson
M Valiev
MH Ng
MJ Frisch
N Hardiker
N Michaud‒Agrawal
NF Noy
O Bodenreider
P Murray-Rust
R Goni
R Guha
RD Toofanny
RO Dror
S Adams
SF Altschul
T Meyer
T Schlick
Thomas E Cheatham
W Humphrey
W Nadler
W Phadungsukanan
WA de Jong
WL Jorgensen
Y Sun
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

A possible extension to the RInChI as a means of providing machine readable process data

Author: A McNaught
AJ Lawson
AJ Williams
Alexei A. Lapkin
BA Grzybowski
CM Gothard
D Weininger
DV Bavykin
F Roschangar
G Grethe
HL Morgan
I Pletnev
J Andraos
J Gasteiger
J Zakrzewski
Jonathan M. Goodman
LC Ray
M Fialkowski
M Jang
M Kowalik
MA Miller
N Brown
P Murray-Rust
P Murray-Rust
P Willett
P Willett
P-M Jacob
PE Fuller
Philipp-Maximilian Jacob
RA Sheldon
RGA Bone
S Bauerschmidt
S Beisken
S Heller
S Soh
SJ Coles
SR Heller
Tian Lan
W Phadungsukanan
WA Jong de
WA Warr
WA Warr
WA Warr
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Si−Ge-based Oxynitrides: From Molecules to Solids

Author: Al Derzi A. R.
Almenningen A.
Basch H.
Birch F. J.
Ching W. Y.
Chizmeshya A. V. G.
Chui C. O.
Cox J. D.
Cradock S.
Ellis K. A.
Frisch M. J.
Glidwell C.
Green M. L.
Gusev E. P.
Haines J.
Hillert H.
Idrestedt I.
Ivanovskii A. L.
Jensen J. O.
Kresse G.
Kresse G.
Kresse G.
Kresse G.
Kroll P.
Labbe J. C.
Livant P.
Martin J. M. L.
Montgomery J. A.
Osinsky A. V.
Perdew J. P.
Phadungsukanan W.
Ritter C. J.
Srinivasa S. R.
Srinivasa S. R.
Stephens P. J.
Sugawara T.
Tice J. B.
Tice J. B.
Tice J. B.
Tice J. B.
Togo A.
Tong Q.
Torrison L.
Torrison L.
Wallace D.C.
Xu Y.-N.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

core

core