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Physical review letters, ISSN 0031-9007, 02/2020, Volume 124, Issue 8, p. 086102
We propose a scheme for global optimization with first-principles energy expressions of atomistic structure. While unfolding its search, the method actively... 
CLUSTERS | PHYSICS, MULTIDISCIPLINARY | GRAPHENE | Potential energy | First principles | Global optimization | Gaussian process | Graphene | Oxidation | Evolutionary algorithms | Optimization
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2020
Light weight and cheap electrolytes with fast multi-valent ion conductivity can pave the way for future high-energy density solid-state batteries, beyond the... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 12/2019, Volume 123, Issue 51, pp. 30903 - 30916
The characterization of the interaction between nano or subnanoparticles with a support nowadays increasingly relies on computational modeling by means of the... 
METHANOL SYNTHESIS | CRYSTAL-STRUCTURE PREDICTION | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | METAL-OXIDE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CU/ZNO/AL2O3 | CLUSTERS | CEOX/CU | CO2 HYDROGENATION | ZNO | CATALYSTS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 5, p. 54111
One endeavor of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here, we introduce an atomistic... 
OXYGEN | CHEMISTRY, PHYSICAL | DESIGN | GAME | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Grain boundaries | First principles | Atomic interactions | Artificial neural networks | Physical chemistry | Atomic properties | Chemical compounds | Organic chemistry | Algorithms | Graphene | Neural networks | Quantum mechanics | Machine learning | Organic compounds
Journal Article
07/2019
We propose a scheme for global optimization with first-principles energy expressions (GOFEE) of atomistic structure. While unfolding its search, the method... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 07/2019, Volume 21, Issue 25, pp. 13462 - 13466
Functionalization of graphene on Ir(111) is a promising route to modify graphene by chemical means in a controlled fashion at the nanoscale. Yet, the nature of... 
CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 25, pp. 13462 - 13466
Functionalization of graphene on Ir(111) is a promising route to modify graphene by chemical means in a controlled fashion at the nanoscale. Yet, the nature of... 
Standing waves | Organic chemistry | Graphene | Density functional theory | Mathematical models | Substrates
Journal Article
Physical review letters, 11/2018, Volume 121, Issue 20, p. 206003
We studied the interaction of water with the anatase TiO_{2}(001) surface by means of scanning tunneling microscopy, x-ray photoelectron spectroscopy, and... 
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2018, Volume 121, Issue 20, p. 206003
We studied the interaction of water with the anatase TiO2(001) surface by means of scanning tunneling microscopy, x-ray photoelectron spectroscopy, and density... 
Anatase | Mathematical analysis | Dependence | Density functional theory | Catalytic activity | Photoelectrons | Catalysis | X ray spectra | Titanium dioxide | Periodic structures
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2018, Volume 121, Issue 20
We studied the interaction of water with the anatase TiO2(001) surface by means of scanning tunneling microscopy, x-ray photoelectron spectroscopy, and density... 
SURFACE REACTIVITY | DEFECTS | H2O | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | TIO2 SURFACE | RECONSTRUCTION | FORMIC-ACID ADSORPTION | ELECTRONIC-STRUCTURE | TIO2 | TITANIA
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 16, p. 164710
We present an extended metal-coordinated structure obtained by deposition of trimesic acid (TMA) onto the Ag(111) surface under ultra-high vacuum conditions... 
Silver | Trimesic acid | Hydrogen storage | Annealing | Mathematical analysis | Dehydrogenation | Density functional theory | Metal clusters | Heat of formation | Hydrogen bonding | High vacuum | Free energy
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 10/2018, Volume 149, Issue 16, p. 164710
We present an extended metal-coordinated structure obtained by deposition of trimesic acid (TMA) onto the Ag(111) surface under ultra-high vacuum conditions... 
TRIMESIC ACID | DEHYDROGENATION | CU SURFACE | SUPRAMOLECULAR ASSEMBLIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SCANNING-TUNNELING-MICROSCOPY | METAL | HYBRID CHAINS | DENSITY-FUNCTIONAL THEORY | ARRAYS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 13, p. 134104
We show how to speed up global optimization of molecular structures using machine learning methods. To represent the molecular structures, we introduce the... 
CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | ALGORITHMS | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Global optimization | Searching | Machine learning | Density functional theory | Nonlinear programming | Atomic structure | Clustering | Artificial intelligence | Physics - Computational Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2018, Volume 14, Issue 7, pp. 3933 - 3942
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 24, p. 241734
We present a method for accelerating the global structure optimization of atomic compounds. The method is demonstrated to speed up the finding of the anatase... 
GENETIC ALGORITHMS | MATERIALS DESIGN | GLOBAL OPTIMIZATION | BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SURFACE | CHEMISTRY, PHYSICAL | NEURAL-NETWORK | STRUCTURE OPTIMIZATION | TITANIUM | EVOLUTIONARY ALGORITHMS | Global optimization | Anatase | Energy conservation | Machine learning | Clusters | Evolutionary algorithms | Atomic structure | Regularization | Titanium dioxide
Journal Article
by Ruderfer, Douglas M and Ripke, Stephan and McQuillin, Andrew and Boocock, James and Stahl, Eli A and Pavlides, Jennifer M. Whitehead and Mullins, Niamh and Charney, Alexander W and Ori, Anil P.S and Loohuis, Loes M. Olde and Domenici, Enrico and Di Florio, Arianna and Papiol, Sergi and Kalman, Janos L and Trubetskoy, Vassily and Adolfsson, Rolf and Agartz, Ingrid and Agerbo, Esben and Akil, Huda and Albani, Diego and Albus, Margot and Alda, Martin and Alexander, Madeline and Alliey-Rodriguez, Ney and Als, Thomas D and Amin, Farooq and Anjorin, Adebayo and Arranz, Maria J and Awasthi, Swapnil and Bacanu, Silviu A and Badner, Judith A and Baekvad-Hansen, Marie and Bakker, Steven and Band, Gavin and Barchas, Jack D and Barroso, Ines and Bass, Nicholas and Bauer, Michael and Baune, Bernhard T and Begemann, Martin and Bellenguez, Celine and Belliveau, Richard A and Bellivier, Frank and Bender, Stephan and Bene, Judit and Bergen, Sarah E and Berrettini, Wade H and Bevilacqua, Elizabeth and Biernacka, Joanna M and Bigdeli, Tim B and Black, Donald W and Blackburn, Hannah and Blackwell, Jenefer M and Blackwood, Douglas H.R and Pedersen, Carsten Bocker and Boehnke, Michael and Boks, Marco and Borglum, Anders D and Bramon, Elvira and Breen, Gerome and Brown, Matthew A and Bruggeman, Richard and Buccola, Nancy G and Buckner, Randy L and Budde, Monika and Bulik-Sullivan, Brendan and Bumpstead, Suzannah J and Bunney, William and Burmeister, Margit and Buxbaum, Joseph D and Bybjerg-Grauholm, Jonas and Byerley, William and Cahn, Wiepke and Cai, Guiqing and Cairns, Murray J and Campion, Dominique and Cantor, Rita M and Carr, Vaughan J and Carrera, Noa and Casas, Juan P and Casas, Miquel and Catts, Stanley V and Cervantes, Pablo and Chambert, Kimberley D and Chan, Raymond C.K and Chen, Eric Y.H and Chen, Ronald Y.L and Cheng, Wei and Cheung, Eric F.C and Chong, Siow Ann and Clarke, Toni-Kim and Cloninger, C. Robert and Cohen, David and Cohen, Nadine and Coleman, Jonathan R.I and Collier, David A and Cormican, Paul and Coryell, William and Craddock, Nicholas and Craig, David W and ... and Bipolar Disorder and Schizophrenia Working Group of the Psychiatric Genomics Consortium and Wellcome Trust Case-Control Consortium and Psychosis Endophenotypes International Consortium and Psychosis Endophenotypes Inter and Psychiat Genomics Consortium and Wellcome Trust Case-Control and Bipolar Disorder and Schizophrenia Working Group of the Psychiatric Genomics Consortium. Electronic address: douglas.ruderfer@vanderbilt.edu
Cell, ISSN 0092-8674, 06/2018, Volume 173, Issue 7, pp. 1705 - 1715.e16
Journal Article
Nature communications, 06/2018, Volume 9, Issue 1, p. 2211
Hydrodesulfurization catalysis ensures upgrading and purification of fossil fuels to comply with increasingly strict regulations on S emissions. The future... 
Journal Article
05/2018
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen... 
Journal Article
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