Roberto Lins

Dr. Roberto Lins

orcid

Research Focus & Metrics

Academic Career Length

31Years (1996-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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11 May 2020 in The Journal of Chemical Physics
Verified
Journal Article
Open access
PDF file
EAE. Aprà
E. Aprà
EBE. J. Bylaska
E. J. Bylaska
WJW. A. de Jong
W. A. de Jong
NGN. Govind
N. Govind
KKKarol Kowalski
Karol Kowalski
RHR. J. Harrison
R. J. Harrison
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

20 July 2005 in Journal of Computational Chemistry
Verified
Journal Article
Closed access
PDF file
RLRoberto Lins
Roberto Lins
PHPhilippe H. Hünenberger
Philippe H. Hünenberger

11 May 2000 in Journal of Medicinal Chemistry
Verified
Journal Article
Closed access
HCHeather A. Carlson
Heather A. Carlson
KMKevin M. Masukawa
Kevin M. Masukawa
KRKathleen Rubins
Kathleen Rubins
FBFredric D. Bushman
Fredric D. Bushman
WJWilliam L. Jorgensen
William L. Jorgensen
JMJ. Andrew McCammon
J. Andrew McCammon

20 February 2004 in Proteins: Structure, Function, and Bioinformatics
Verified
Journal Article
Closed access
PDF file
RLRoberto Lins
Roberto Lins
CPCristina S. Pereira
Cristina S. Pereira
PHPhilippe H. Hünenberger
Philippe H. Hünenberger

18 September 2024 in Nature Medicine
Verified
Journal Article
Closed access
PDF file
Felipe NavecaFelipe Naveca
Felipe Naveca
Tatiana A. Pires de AlmeidaTatiana A. Pires de Almeida
Tatiana A. Pires de Almeida
VSVictor Souza
Victor Souza
VNValdinete Nascimento
Valdinete Nascimento
DSDejanane Silva
Dejanane Silva
GBGonzalo Bello
Gonzalo Bello

21 January 2003 in European Biophysics Journal
Verified
Journal Article
Closed access
ICIndira Chandrasekhar
Indira Chandrasekhar
MKMika Kastenholz
Mika Kastenholz
RLRoberto Lins
Roberto Lins
COChris Oostenbrink
Chris Oostenbrink
LSLukas D. Schuler
Lukas D. Schuler
WGWilfred F. van Gunsteren
Wilfred F. van Gunsteren