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11 research outputs found
Capturing chemical intuition in synthesis of metal-organic frameworks
Author
A Liaw
B Maryasin
+18 more
DT Ahneman
E Biemmi
F Pedregosa
H Furukawa
JN Wei
KJ Kim
M Eddaoudi
MK Bhunia
N Stock
OM Yaghi
P Raccuglia
PZ Moghadam
SSY Chui
T Duren
TC Le
V Duros
Y Peng
ZP Zhou
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Rapid virtual screening of enantioselective catalysts using CatVS
Author
A Milo
A Tropsha
+31 more
AR Rosales
BJ Rooks
C Poree
DB Kitchen
DG Brown
DH Kwon
DN Le
DT Ahneman
E Hansen
E Lime
G Chang
GL Warren
I Kolossváry
JE Eksterowicz
JM Lee
KC Harper
KC Harper
KN Houk
MHS Segler
NL Allinger
P Fristrup
P Fristrup
P Rydberg
PJ Donoghue
PJ Donoghue
PO Norrby
PO Norrby
R Shevlin
T Klucznik
T Rasmussen
T Scior
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Machine learning-assisted systematical polymerization planning: case studies on reversible-deactivation radical polymerization
Author
A Anastasaki
B Kim
+53 more
B Lin
BA Rizkin
BP Fors
C Tian
DJ Walsh
DT Ahneman
DT Gentekos
DT Gentekos
EJ Corey
FA Leibfarth
G Moad
H Gong
H Han
IH Lee
J Nicolas
J Xu
J Xu
J Xu
K Hatakeyama-Sato
K Matyjaszewski
K Tu
K Tu
KEB Doncom
KT Butler
L Breiman
L Xia
LJ Fetters
M Chen
M Haghighatlari
M Ouchi
M Rubens
M Rubens
M Siebert
MHS Segler
MP Vega
N Corrigan
N Corrigan
N Corrigan
NA Lynd
Q Quan
R Gómez-Bombarelli
R Li
R Whitfield
S Dadashi-Silab
S Han
S Li
T Badowski
TS Lin
V Kottisch
W Ma
Y Dong
Y Gu
Y Xie
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Best practices in machine learning for chemistry
Author
A Aspuru-Guzik
A Mignan
+31 more
A Tropsha
AY-T Wang
B Meredig
B Sanchez-Lengeling
BJ Braams
C Chen
D Young
DGA Smith
DT Ahneman
FX Coudert
J Behler
J Gasteiger
JS Smith
K Lejaeghere
KT Butler
KV Chuang
M Hutson
M Olivecrona
MD Wilkinson
N Artrith
O Kononova
P Gramatica
P Raccuglia
P Riley
PMR DeVries
RP Sheridan
S Chibani
T Xie
VL Deringer
X Jia
Z Xiong
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
Author
A Cherkasov
AL Dewyer
+32 more
C Gonzalez
C Grambow
C Grambow
CA Grambow
CA Grambow
CW Coley
CW Coley
CW Gao
d Lowe
D Weininger
DT Ahneman
EO Pyzer-Knapp
F Weigend
F Weinhold
G Henkelman
G Sliwoski
J Baker
J Zádor
L Ruddigkeit
L Vereecken
MK Nielsen
N Mardirossian
P Zimmerman
PM Zimmerman
R Ramakrishnan
S Dasgupta
S Grimme
S Grimme
S Riniker
Y Shao
Y-P Li
YS Lin
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
Author
A Galano
AC Mater
+50 more
AD Becke
C Bian
CA Grambow
CS McEnally
CY Lin
D Weininger
DA Wilcox
DD Das
DS Wishart
DT Ahneman
E Giannetti
EI Izgorodina
F Neese
F Pedregosa
FA Faber
I Zamora
J-D Chai
K Yao
KLM Drew
L Goerigk
L Goerigk
L Goerigk
L Olsen
LA Curtiss
MJ de Groot
NJ Harris
O Tishchenko
P Lienard
P Rydberg
PC St John
PC St. John
R Hoffmann
R Seeger
RS Paton
S Grimme
S Kim
S Kim
S Riniker
S-W Zhao
SJ Blanksby
T Andersson
TA Halgren
TZH Gani
WA Warr
X Huo
X Li
X Qu
Y Feng
Y Zhao
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Author
A Hjorth Larsen
A Karton
+52 more
AE Sifain
AP Bartók
B Nebgen
BD Sellers
D Feller
DT Ahneman
FA Faber
GD Purvis
J Hermann
J Řezáč
JA Berson
JDa Chai
JJ Kranz
John A. Pople
JS Smith
JS Smith
Jörg Behler
K Yao
KA Dill
KS Thanthiriwatte
KT Schütt
L Rosenbaum
M Gastegger
M Ragoza
M Rupp
MA Meyers
ME Taylor
MI Jordan
N Mardirossian
O Isayev
OB Ramsay
P Bleiziffer
P Hobza
P Raccuglia
R Peverati
R Ramakrishnan
R Ramprasad
RJ Bartlett
RO Dror
S Chmiela
S Grimme
S Luo
S Rauscher
SJ Pan
T Daniel Crawford
T Klucznik
T Turki
TB Adler
W Kohn
Y Gil
YA LeCun
Z Li
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides
Author
A Farragher
A Grimaud
+59 more
A Grimaud
AC Garcia
B Ravel
C Roy
C Wei
C Wei
C Wei
C Wei
C Yang
C Yang
D Friebel
D Jha
DT Ahneman
F Abild-Pedersen
G Kresse
G Kresse
H Dau
H Li
H Liao
HJ Monkhorst
I Staffell
IC Man
J Suntivch
J Suntivch
JB Goodenough
JK Nørskov
JP Perdew
JY Chen
KA Stoerzinger
L Laffont
L Yang
LC Seitz
M Görlin
M Islam
MB Gawande
NS Lewis
O Diaz-Morales
PE Blöchl
PE Blöchl
Q Zhao
R Dong
RC Armstrong
RK Mishra
S Dudarev
S Jung
S Sun
S Sun
T Reier
V Svetnik
WT Hong
X Rong
X Yu
Y Du
Y Duan
Y Lee
Y Zhou
Y Zhou
Y-L Lee
ZW Seh
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Asymmetric benzylic C(sp3)−H acylation via dual nickel and photoredox catalysis
Author
A Dewanji
A Lipp
+61 more
AH Cherney
AW Rand
BJ Shields
C Le
C Zhao
C-J Yang
CCC Johansson
CL Joe
DR Heitz
DT Ahneman
F Bellina
FG Bordwell
GS Lee
H Hu
H Yin
H-P Deng
IB Perry
J Amani
J Ma
J Mao
J Twilton
JA Milligan
JK Matsui
JR Clark
JS Bandar
KM Nakafuku
L Ye
LJ Gooßen
LJ Gooßen
LKG Ackerman
MH Shaw
MK Nielsen
O Gutierrez
P Zhang
PE Krach
PJ Harrington
PM Lundin
R Cannalire
R Oost
S Das
S Lou
SM Thullen
SO Badir
T Cernak
T Kano
T Kawasaki
T Kawasaki
TG Saint-Denis
V Bacauanu
W Zhang
W Zhang
X Bao
X Cheng
X Dai
X Shu
Y Li
Y Shen
Y Tan
Y Zhou
Z Sun
Z-H Zhang
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Synthetic organic chemistry driven by artificial intelligence
Author
A Aspuru-Guzik
A Cadeddu
+122 more
A Gaulton
A Grisafi
A Lavecchia
A McNally
AB Henson
AC Bedard
AR Rosales
AS Rich
B Liu
B Sanchez-Lengeling
BA Grzybowski
BA Grzybowski
C Browne
CM Gothard
CW Coley
CW Coley
CW Coley
CW Coley
D Caramelli
D Fooshee
D Lowe
D Reker
D Reker
D Reker
D Reker
D Reker
D Silver
DC Blakemore
DE Fitzpatrick
DE Fitzpatrick
DG Truhlar
DS Wishart
DT Ahneman
EJ Corey
F Häse
G Hegde
G Hessler
G Schneider
G Skoraczynski
GS Halford
H Altae-Tran
H Chen
H Chermette
H Gao
H Struebing
HL Gelernter
I Wallach
IV Tetko
JG Estrada
JL Baylon
JM Granda
JM Wolfe
JN Wei
JS Schreck
JS Smith
JW Lehmann
K Burke
K Molga
KC Nicolaou
KT Butler
KV Chuang
KV Chuang
L Breiman
L Friedrich
LM Roch
M Ahmadi
M Fialkowski
M Hartenfeller
M Kowalik
M Reutlinger
MA Kayala
MA Sellwood
MF Richter
MHS Segler
MHS Segler
MI Jordan
MK Nielsen
MS Lajiness
N Schneider
ND Austin
P Raccuglia
P Sadowski
P Schwaller
PC Patil
PG Nantermet
PM Murray
PS Baran
PS Gromski
R Leardi
RG Bergman
S Davey
S Ekins
S Kim
S Steiner
S Szymkuc
SD Roughley
SJ Lusher
SM Moosavi
SV Ley
SV Ley
T Badowski
T Ching
T Klucznik
T Rodrigues
T Rodrigues
T Rodrigues
T Rodrigues
T Rodrigues
TA Ban
TB Hughes
TB Hughes
TK Ho
V Dragone
V Duros
V Sans
W Beker
WT Wipke
XQ Lewell
Y Cao
Y Wang
Z Amara
Z Zhou
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
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