(Q30600498)

19 October 2017

Discovering chemistry with an ab initio nanoreactor (English)

1 reference

Erratum: Corrigendum: Discovering chemistry with an ab initio nanoreactor

19 October 2017

corrigendum / erratum

0 references

author

Lee-Ping Wang

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

Fang Liu

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

5

Vijay S Pande

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

3

Robert McGibbon

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

6

Todd J Martínez

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

author name string

Alexey Titov

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

language of work or name

English

0 references

publication date

2 November 2014

1 reference

19 October 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

volume

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

issue

12

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

page(s)

1044-1048

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

9 June 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Generating Efficient Quantum Chemistry Codes for Novel Architectures

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Automated discovery of chemically reasonable elementary reaction steps

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Pathways for the formation and evolution of peptides in prebiotic environments.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Synthesis of glycine-containing complexes in impacts of comets on early Earth

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

A reassessment of prebiotic organic synthesis in neutral planetary atmospheres

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

General performance of density functionals

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Advances in methods and algorithms in a modern quantum chemistry program package.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Metadynamics as a tool for exploring free energy landscapes of chemical reactions

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

A growing string method for determining transition states: comparison to the nudged elastic band and string methods

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Organic compound synthesis on the primitive earth

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

20 June 2018

Earth's early atmosphere

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4239668

Ab initio quantum chemistry for protein structures

20 June 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Formation of hollow nanocrystals through the nanoscale Kirkendall effect

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Ab initio simulation of the equation of state and kinetics of shocked water

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Graphical Processing Units for Quantum Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Convergence acceleration of iterative sequences. the case of scf iteration

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Archetypal energy landscapes

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean?

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25411881

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25411881

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Gas-phase reaction of N2O5with water vapor: Importance of heterogeneous hydrolysis of N2O5and surface desorption of HNO3in a large Teflon chamber

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.2099

inferred from DOI database lookup

7 January 2021

based on heuristic

Identifiers

DOI

10.1038/NCHEM.2099

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

Dimensions Publication ID

9 June 2020

ADS bibcode

2014NatCh...6.1044W

0 references

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25411881%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

PubMed publication ID

25411881

1 reference