| Year |
Citation |
Score |
| 2023 |
Ko TW, Finkler JA, Goedecker S, Behler J. Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding. Journal of Chemical Theory and Computation. 19: 3567-3579. PMID 37289440 DOI: 10.1021/acs.jctc.2c01146 |
0.585 |
|
| 2021 |
Rahmatizad Khajehpasha E, Goedecker S, Ghasemi SA. New strontium titanate polymorphs under high pressure. Journal of Computational Chemistry. PMID 33556211 DOI: 10.1002/jcc.26490 |
0.315 |
|
| 2021 |
Ko TW, Finkler JA, Goedecker S, Behler J. General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer. Accounts of Chemical Research. PMID 33513012 DOI: 10.1021/acs.accounts.0c00689 |
0.591 |
|
| 2021 |
Ko TW, Finkler JA, Goedecker S, Behler J. A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer. Nature Communications. 12: 398. PMID 33452239 DOI: 10.1038/s41467-020-20427-2 |
0.601 |
|
| 2020 |
Ratcliff LE, Dawson W, Fisicaro G, Caliste D, Mohr S, Degomme A, Videau B, Cristiglio V, Stella M, D'Alessandro M, Goedecker S, Nakajima T, Deutsch T, Genovese L. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. The Journal of Chemical Physics. 152: 194110. PMID 33687268 DOI: 10.1063/5.0004792 |
0.359 |
|
| 2020 |
Finkler JA, Goedecker S. Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity. The Journal of Chemical Physics. 152: 164106. PMID 32357793 DOI: 10.1063/5.0004106 |
0.333 |
|
| 2020 |
Fisicaro G, Filice S, Scalese S, Compagnini G, Reitano R, Genovese L, Goedecker S, Deretzis I, Magna AL. Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces Journal of Physical Chemistry C. 124: 2406-2419. DOI: 10.1021/Acs.Jpcc.9B05400 |
0.307 |
|
| 2019 |
De DS, Krummenacher M, Schaefer B, Goedecker S. Finding Reaction Pathways with Optimal Atomic Index Mappings. Physical Review Letters. 123: 206102. PMID 31809087 DOI: 10.1103/Physrevlett.123.206102 |
0.355 |
|
| 2019 |
Puglisi RA, Caccamo S, Bongiorno C, Fisicaro G, Genovese L, Goedecker S, Mannino G, La Magna A. Direct observation of single organic molecules grafted on the surface of a silicon nanowire. Scientific Reports. 9: 5647. PMID 30948754 DOI: 10.1038/S41598-019-42073-5 |
0.32 |
|
| 2019 |
Andreussi O, Hormann NG, Nattino F, Fisicaro G, Goedecker S, Marzari N. Solvent-aware Interfaces in Continuum Solvation. Journal of Chemical Theory and Computation. PMID 30682250 DOI: 10.1021/Acs.Jctc.8B01174 |
0.338 |
|
| 2019 |
Dutta D, De DS, Fan D, Roy S, Alfieri G, Camarda M, Amsler M, Lehmann J, Bartolf H, Goedecker S, Jung TA. Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET Applied Physics Letters. 115: 101601. DOI: 10.1063/1.5112779 |
0.671 |
|
| 2019 |
Sun Y, Amsler M, Goedecker S, Caravella A, Yoshida M, Kato M. Surfactant-assisted synthesis of large Cu-BTC MOF single crystals and their potential utilization as photodetectors Crystengcomm. 21: 3948-3953. DOI: 10.1039/C9Ce00440H |
0.612 |
|
| 2018 |
Rucavado E, Graužinytė M, Flores-Livas JA, Jeangros Q, Landucci F, Lee Y, Koida T, Goedecker S, Hessler-Wyser A, Ballif C, Morales-Masis M. New Route for "Cold-Passivation" of Defects in Tin-Based Oxides. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 17612-17620. PMID 30258525 DOI: 10.1021/Acs.Jpcc.8B02302 |
0.349 |
|
| 2018 |
Ratcliff LE, Degomme A, Flores-Livas JA, Goedecker S, Genovese L. Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29345623 DOI: 10.1088/1361-648X/Aaa8C9 |
0.365 |
|
| 2018 |
Flores-Livas JA, Tomerini D, Amsler M, Boziki A, Rothlisberger U, Goedecker S. Emergence of hidden phases of methylammonium lead iodide
(CH3NH3PbI3)
upon compression Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.085201 |
0.714 |
|
| 2018 |
De DS, Saha S, Genovese L, Goedecker S. Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60 Physical Review A. 97: 63401. DOI: 10.1103/Physreva.97.063401 |
0.364 |
|
| 2018 |
De DS, Flores-Livas JA, Saha S, Genovese L, Goedecker S. Stable structures of exohedrally decorated C60-fullerenes Carbon. 129: 847-853. DOI: 10.1016/J.Carbon.2017.11.086 |
0.392 |
|
| 2017 |
Saha S, Genovese L, Goedecker S. Metastable exohedrally decorated Borospherene B40. Scientific Reports. 7: 7618. PMID 28790373 DOI: 10.1038/S41598-017-06877-7 |
0.412 |
|
| 2017 |
Flores-Livas JA, Sanna A, Graužinytė M, Davydov A, Goedecker S, Marques MAL. Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports. 7: 6825. PMID 28754909 DOI: 10.1038/S41598-017-07145-4 |
0.305 |
|
| 2017 |
Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N, Goedecker S. Soft-sphere continuum solvation in electronic-structure calculations. Journal of Chemical Theory and Computation. PMID 28628316 DOI: 10.1021/Acs.Jctc.7B00375 |
0.395 |
|
| 2017 |
Jensen SR, Saha S, Flores-Livas J, Huhn WP, Blum V, Goedecker S, Frediani L. The Elephant in the Room of Density Functional Theory Calculations. The Journal of Physical Chemistry Letters. PMID 28291362 DOI: 10.1021/Acs.Jpclett.7B00255 |
0.379 |
|
| 2017 |
Fisicaro G, Sicher M, Amsler M, Saha S, Genovese L, Goedecker S. Surface reconstruction of fluorites in vacuum and aqueous environment Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.033609 |
0.665 |
|
| 2017 |
Flores-Livas JA, Sanna A, Drozdov AP, Boeri L, Profeta G, Eremets M, Goedecker S. Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.024802 |
0.365 |
|
| 2017 |
Faraji S, Ghasemi SA, Rostami S, Rasoulkhani R, Schaefer B, Goedecker S, Amsler M. High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride Physical Review B. 95. DOI: 10.1103/Physrevb.95.104105 |
0.606 |
|
| 2017 |
Pawlak R, Sadeghi A, Jöhr R, Hinaut A, Meier T, Kawai S, Zajac Ł, Olszowski P, Godlewski S, Such B, Glatzel T, Goedecker S, Szymoński M, Meyer E. Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile The Journal of Physical Chemistry C. 121: 3607-3614. DOI: 10.1021/Acs.Jpcc.6B11873 |
0.308 |
|
| 2017 |
Graužinytė M, Goedecker S, Flores-Livas JA. Computational Screening of Useful Hole–Electron Dopants in SnO2 Chemistry of Materials. 29: 10095-10103. DOI: 10.1021/Acs.Chemmater.7B03862 |
0.311 |
|
| 2017 |
Eivari HA, Ghasemi SA, Tahmasbi H, Rostami S, Faraji S, Rasoulkhani R, Goedecker S, Amsler M. Two-Dimensional Hexagonal Sheet of TiO2 Chemistry of Materials. 29: 8594-8603. DOI: 10.1021/Acs.Chemmater.7B02031 |
0.711 |
|
| 2016 |
Clarke SM, Walsh JP, Amsler M, Malliakas CD, Yu T, Goedecker S, Wang Y, Wolverton C, Freedman DE. Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis. Angewandte Chemie (International Ed. in English). PMID 27666749 DOI: 10.1002/Anie.201605902 |
0.712 |
|
| 2016 |
Kawai S, Sadeghi A, Okamoto T, Mitsui C, Pawlak R, Meier T, Takeya J, Goedecker S, Meyer E. Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy. Small (Weinheim An Der Bergstrasse, Germany). PMID 27531252 DOI: 10.1002/Smll.201601216 |
0.322 |
|
| 2016 |
He J, Amsler M, Xia Y, Naghavi SS, Hegde VI, Hao S, Goedecker S, Ozoliņš V, Wolverton C. Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters. 117: 046602. PMID 27494488 DOI: 10.1103/Physrevlett.117.046602 |
0.702 |
|
| 2016 |
Schaefer B, Goedecker S. Computationally efficient characterization of potential energy surfaces based on fingerprint distances. The Journal of Chemical Physics. 145: 034101. PMID 27448868 DOI: 10.1063/1.4956461 |
0.377 |
|
| 2016 |
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Goedecker S, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000 |
0.772 |
|
| 2016 |
Zhu L, Amsler M, Fuhrer T, Schaefer B, Faraji S, Rostami S, Ghasemi SA, Sadeghi A, Grauzinyte M, Wolverton C, Goedecker S. A fingerprint based metric for measuring similarities of crystalline structures. The Journal of Chemical Physics. 144: 034203. PMID 26801027 DOI: 10.1063/1.4940026 |
0.746 |
|
| 2016 |
Flores-Livas JA, Amsler M, Heil C, Sanna A, Boeri L, Profeta G, Wolverton C, Goedecker S, Gross EKU. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure Physical Review B. 93. DOI: 10.1103/Physrevb.93.020508 |
0.677 |
|
| 2016 |
Amsler M, Goedecker S, Zeier WG, Snyder GJ, Wolverton C, Chaput L. ZnSb Polymorphs with Improved Thermoelectric Properties Chemistry of Materials. 28: 2912-2920. DOI: 10.1021/Acs.Chemmater.5B03856 |
0.721 |
|
| 2016 |
Valencia-Jaime I, Sarmiento-Pérez R, Botti S, Marques MAL, Amsler M, Goedecker S, Romero AH. Novel crystal structures for lithium-silicon alloy predicted by minima hopping method Journal of Alloys and Compounds. 655: 147-154. DOI: 10.1016/J.Jallcom.2015.09.101 |
0.767 |
|
| 2016 |
Amsler M, Goedecker S, Zeier WG, Snyder GJ, Wolverton C, Chaput L. ChemInform Abstract: ZnSb Polymorphs with Improved Thermoelectric Properties. Cheminform. 47. DOI: 10.1002/chin.201630008 |
0.355 |
|
| 2015 |
Jöhr R, Hinaut A, Pawlak R, Sadeghi A, Saha S, Goedecker S, Such B, Szymonski M, Meyer E, Glatzel T. Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110). The Journal of Chemical Physics. 143: 094202. PMID 26342363 DOI: 10.1063/1.4929608 |
0.329 |
|
| 2015 |
Pawlak R, Marot L, Sadeghi A, Kawai S, Glatzel T, Reimann P, Goedecker S, Güntherodt HJ, Meyer E. Chain-like structure elements in Ni40Ta60 metallic glasses observed by scanning tunneling microscopy. Scientific Reports. 5: 13143. PMID 26268430 DOI: 10.1038/Srep13143 |
0.382 |
|
| 2015 |
Mohr S, Ratcliff LE, Genovese L, Caliste D, Boulanger P, Goedecker S, Deutsch T. Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics : Pccp. 17: 31360-70. PMID 25958954 DOI: 10.1039/C5Cp00437C |
0.334 |
|
| 2015 |
Kawai S, Sadeghi A, Xu F, Peng L, Orita A, Otera J, Goedecker S, Meyer E. Extended halogen bonding between fully fluorinated aromatic molecules. Acs Nano. 9: 2574-83. PMID 25716456 DOI: 10.1021/Nn505876N |
0.308 |
|
| 2015 |
Schaefer B, Alireza Ghasemi S, Roy S, Goedecker S. Stabilized quasi-Newton optimization of noisy potential energy surfaces. The Journal of Chemical Physics. 142: 034112. PMID 25612694 DOI: 10.1063/1.4905665 |
0.358 |
|
| 2015 |
Sarmiento-Pérez R, Cerqueira TF, Valencia-Jaime I, Amsler M, Goedecker S, Romero AH, Botti S, Marques MA. Novel phases of lithium-aluminum binaries from first-principles structural search. The Journal of Chemical Physics. 142: 024710. PMID 25591380 DOI: 10.1063/1.4905141 |
0.736 |
|
| 2015 |
Ghasemi SA, Hofstetter A, Saha S, Goedecker S. Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.045131 |
0.352 |
|
| 2015 |
Amsler M, Botti S, Marques MAL, Lenosky TJ, Goedecker S. Low-density silicon allotropes for photovoltaic applications Physical Review B. 92. DOI: 10.1103/Physrevb.92.014101 |
0.693 |
|
| 2015 |
Cerqueira TFT, Lin S, Amsler M, Goedecker S, Botti S, Marques MAL. Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction Chemistry of Materials. 27: 4562-4573. DOI: 10.1021/Acs.Chemmater.5B00716 |
0.686 |
|
| 2014 |
Schaefer B, Pal R, Khetrapal NS, Amsler M, Sadeghi A, Blum V, Zeng XC, Goedecker S, Wang LS. Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters. Acs Nano. 8: 7413-22. PMID 24960331 DOI: 10.1021/Nn502641Q |
0.69 |
|
| 2014 |
Schaefer B, Mohr S, Amsler M, Goedecker S. Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways. The Journal of Chemical Physics. 140: 214102. PMID 24907985 DOI: 10.1063/1.4878944 |
0.68 |
|
| 2014 |
Mohr S, Ratcliff LE, Boulanger P, Genovese L, Caliste D, Deutsch T, Goedecker S. Daubechies wavelets for linear scaling density functional theory. The Journal of Chemical Physics. 140: 204110. PMID 24880269 DOI: 10.1063/1.4871876 |
0.367 |
|
| 2014 |
Amsler M, Flores-Livas JA, Botti S, Marques MA, Goedecker S. Comment on "Towards direct-gap silicon phases by the inverse band structure design approach". Physical Review Letters. 112: 199801. PMID 24877972 DOI: 10.1103/Physrevlett.112.199801 |
0.633 |
|
| 2014 |
Tran HD, Amsler M, Botti S, Marques MA, Goedecker S. First-principles predicted low-energy structures of NaSc(BH4)4. The Journal of Chemical Physics. 140: 124708. PMID 24697471 DOI: 10.1063/1.4869194 |
0.719 |
|
| 2014 |
Kawai S, Koch M, Gnecco E, Sadeghi A, Pawlak R, Glatzel T, Schwarz J, Goedecker S, Hecht S, Baratoff A, Grill L, Meyer E. Quantifying the atomic-level mechanics of single long physisorbed molecular chains. Proceedings of the National Academy of Sciences of the United States of America. 111: 3968-72. PMID 24591611 DOI: 10.1073/Pnas.1319938111 |
0.304 |
|
| 2014 |
De S, Schaefer B, Sadeghi A, Sicher M, Kanhere DG, Goedecker S. Relation between the dynamics of glassy clusters and characteristic features of their energy landscape Physical Review Letters. 112. DOI: 10.1103/Physrevlett.112.083401 |
0.335 |
|
| 2014 |
Ghasemi SA, Lenosky TJ, Amsler M, Sadeghi A, Genovese L, Goedecker S. Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.054117 |
0.677 |
|
| 2014 |
Mohr S, Pochet P, Amsler M, Schaefer B, Sadeghi A, Genovese L, Goedecker S. Boron aggregation in the ground states of boron-carbon fullerenes Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.041404 |
0.685 |
|
| 2014 |
Kawai S, Sadeghi A, Xu F, Peng L, Pawlak R, Glatzel T, Willand A, Orita A, Otera J, Goedecker S, Meyer E. Correction to Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations Acs Nano. 8: 3099-3099. DOI: 10.1021/Nn501052V |
0.336 |
|
| 2013 |
Vergniory MG, Marques MA, Botti S, Amsler M, Goedecker S, Chulkov EV, Ernst A, Romero AH. Comment on "Topological insulators in ternary compounds with a honeycomb lattice". Physical Review Letters. 110: 129701. PMID 25166853 DOI: 10.1103/Physrevlett.110.129701 |
0.688 |
|
| 2013 |
Sadeghi A, Ghasemi SA, Schaefer B, Mohr S, Lill MA, Goedecker S. Metrics for measuring distances in configuration spaces. The Journal of Chemical Physics. 139: 184118. PMID 24320265 DOI: 10.1063/1.4828704 |
0.35 |
|
| 2013 |
Amsler M, Botti S, Marques MA, Goedecker S. Conducting boron sheets formed by the reconstruction of the α-boron (111) surface. Physical Review Letters. 111: 136101. PMID 24116795 DOI: 10.1103/Physrevlett.111.136101 |
0.68 |
|
| 2013 |
Kawai S, Sadeghi A, Xu F, Feng X, Peng L, Lifen P, Pawlak R, Glatzel T, Willand A, Orita A, Otera J, Goedecker S, Meyer E. Obtaining detailed structural information about supramolecular systems on surfaces by combining high-resolution force microscopy with ab initio calculations. Acs Nano. 7: 9098-105. PMID 23991942 DOI: 10.1021/Nn403672M |
0.346 |
|
| 2013 |
Huan TD, Amsler M, Marques MA, Botti S, Willand A, Goedecker S. Low-energy polymeric phases of alanates. Physical Review Letters. 110: 135502. PMID 23581335 DOI: 10.1103/Physrevlett.110.135502 |
0.68 |
|
| 2013 |
Willand A, Kvashnin YO, Genovese L, Vázquez-Mayagoitia Á, Deb AK, Sadeghi A, Deutsch T, Goedecker S. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. The Journal of Chemical Physics. 138: 104109. PMID 23514467 DOI: 10.1063/1.4793260 |
0.371 |
|
| 2013 |
Cerqueira TFT, Sarmiento-Perez R, Trani F, Amsler M, Goedecker S, Marques MAL, Botti S. The crystal structure of p-type transparent conductive oxide CuBO2 Mrs Communications. 3: 157-160. DOI: 10.1557/Mrc.2013.21 |
0.685 |
|
| 2013 |
Amsler M, Flores-Livas JA, Marques MA, Botti S, Goedecker S. Prediction of a novel monoclinic carbon allotrope The European Physical Journal B. 86. DOI: 10.1140/Epjb/E2013-40639-4 |
0.667 |
|
| 2013 |
Huan TD, Amsler M, Sabatini R, Tuoc VN, Le NB, Woods LM, Marzari N, Goedecker S. Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.024108 |
0.695 |
|
| 2013 |
Botti S, Amsler M, Flores-Livas JA, Ceria P, Goedecker S, Marques MAL. Carbon structures and defect planes in diamond at high pressure Physical Review B. 88. DOI: 10.1103/Physrevb.88.014102 |
0.676 |
|
| 2013 |
Sarmiento-Pérez R, Cerqueira TFT, Valencia-Jaime I, Amsler M, Goedecker S, Botti S, Marques MAL, Romero AH. Sodium–gold binaries: novel structures for ionic compounds from anab initiostructural search New Journal of Physics. 15: 115007. DOI: 10.1088/1367-2630/15/11/115007 |
0.759 |
|
| 2012 |
Amsler M, Flores-Livas JA, Huan TD, Botti S, Marques MA, Goedecker S. Novel structural motifs in low energy phases of LiAlH4. Physical Review Letters. 108: 205505. PMID 23003156 DOI: 10.1103/Physrevlett.108.205505 |
0.718 |
|
| 2012 |
Flores-Livas JA, Amsler M, Lenosky TJ, Lehtovaara L, Botti S, Marques MA, Goedecker S. High-pressure structures of disilane and their superconducting properties. Physical Review Letters. 108: 117004. PMID 22540502 DOI: 10.1103/Physrevlett.108.117004 |
0.673 |
|
| 2012 |
Amsler M, Flores-Livas JA, Lehtovaara L, Balima F, Ghasemi SA, Machon D, Pailhès S, Willand A, Caliste D, Botti S, San Miguel A, Goedecker S, Marques MA. Crystal structure of cold compressed graphite. Physical Review Letters. 108: 065501. PMID 22401083 DOI: 10.1103/Physrevlett.108.065501 |
0.665 |
|
| 2012 |
Amsler M, Flores-Livas JA, Huan TD, Botti S, Marques MAL, Goedecker S. Novel structural motifs in low energy phases of LiAlH 4 Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.205505 |
0.658 |
|
| 2012 |
Huan TD, Amsler M, Tuoc VN, Willand A, Goedecker S. Low-energy structures of zinc borohydride Zn(BH4)2 Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.224110 |
0.705 |
|
| 2012 |
Botti S, Flores-Livas JA, Amsler M, Goedecker S, Marques MAL. Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications Physical Review B. 86. DOI: 10.1103/Physrevb.86.121204 |
0.671 |
|
| 2012 |
Sadeghi A, Baratoff A, Ghasemi SA, Goedecker S, Glatzel T, Kawai S, Meyer E. Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution Physical Review B. 86. DOI: 10.1103/Physrevb.86.075407 |
0.333 |
|
| 2012 |
Flores-Livas JA, Lehtovaara L, Amsler M, Goedecker S, Pailhès S, Botti S, San Miguel A, Marques MAL. Raman activity of sp3 carbon allotropes under pressure: A density functional theory study Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.155428 |
0.646 |
|
| 2011 |
Ghazi SM, De S, Kanhere DG, Goedecker S. Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters Na(N) (N = 40-147): comparison with the experimental photoelectron spectra. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 405303. PMID 21937791 DOI: 10.1088/0953-8984/23/40/405303 |
0.366 |
|
| 2011 |
Heidari I, De S, Ghazi SM, Goedecker S, Kanhere DG. Growth and structural properties of Mg(N) (N = 10-56) clusters: density functional theory study. The Journal of Physical Chemistry. A. 115: 12307-14. PMID 21936511 DOI: 10.1021/Jp204442E |
0.346 |
|
| 2011 |
Ghasemi SA, Goedecker S. An enhanced splined saddle method. The Journal of Chemical Physics. 135: 014108. PMID 21744889 DOI: 10.1063/1.3605539 |
0.324 |
|
| 2011 |
De S, Willand A, Amsler M, Pochet P, Genovese L, Goedecker S. Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon. Physical Review Letters. 106: 225502. PMID 21702613 DOI: 10.1103/Physrevlett.106.225502 |
0.69 |
|
| 2011 |
Okawa Y, Mandal SK, Hu C, Tateyama Y, Goedecker S, Tsukamoto S, Hasegawa T, Gimzewski JK, Aono M. Chemical wiring and soldering toward all-molecule electronic circuitry. Journal of the American Chemical Society. 133: 8227-33. PMID 21548552 DOI: 10.1021/Ja111673X |
0.316 |
|
| 2011 |
De S, Ghasemi SA, Willand A, Genovese L, Kanhere D, Goedecker S. The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters. The Journal of Chemical Physics. 134: 124302. PMID 21456657 DOI: 10.1063/1.3569564 |
0.362 |
|
| 2011 |
Sicher M, Mohr S, Goedecker S. Efficient moves for global geometry optimization methods and their application to binary systems. The Journal of Chemical Physics. 134: 044106. PMID 21280686 DOI: 10.1063/1.3530590 |
0.354 |
|
| 2011 |
Pochet P, Genovese L, De S, Goedecker S, Caliste D, Ghasemi SA, Bao K, Deutsch T. Low-energy boron fullerenes: Role of disorder and potential synthesis pathways Physical Review B. 83. DOI: 10.1103/Physrevb.83.081403 |
0.356 |
|
| 2011 |
Heidari I, De S, Ghazi SM, Goedecker S, Kanhere DG. Correction to “Growth and Structural Properties of MgN (N = 10–56) Clusters: Density Functional Theory Study” The Journal of Physical Chemistry A. 116: 798-798. DOI: 10.1021/Jp211558E |
0.314 |
|
| 2011 |
Genovese L, Videau B, Ospici M, Deutsch T, Goedecker S, Méhaut J. Daubechies wavelets for high performance electronic structure calculations: The BigDFT project Comptes Rendus Mecanique. 339: 149-164. DOI: 10.1016/J.Crme.2010.12.003 |
0.357 |
|
| 2011 |
Du YA, Lenosky TJ, Hennig RG, Goedecker S, Wilkins JW. Energy landscape of silicon tetra‐interstitials using an optimized classical potential Physica Status Solidi B-Basic Solid State Physics. 248: 2050-2055. DOI: 10.1002/Pssb.201147137 |
0.445 |
|
| 2010 |
Amsler M, Goedecker S. Crystal structure prediction using the minima hopping method. The Journal of Chemical Physics. 133: 224104. PMID 21171680 DOI: 10.1063/1.3512900 |
0.696 |
|
| 2010 |
Pochet P, Genovese L, Caliste D, Rousseau I, Goedecker S, Deutsch T. First-principles prediction of stable SiC cage structures and their synthesis pathways Physical Review B. 82. DOI: 10.1103/Physrevb.82.035431 |
0.335 |
|
| 2010 |
Ghasemi SA, Amsler M, Hennig RG, Roy S, Goedecker S, Lenosky TJ, Umrigar CJ, Genovese L, Morishita T, Nishio K. Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods Physical Review B. 81. DOI: 10.1103/Physrevb.81.214107 |
0.758 |
|
| 2010 |
Willand A, Gramzow M, Alireza Ghasemi S, Genovese L, Deutsch T, Reuter K, Goedecker S. Structural metastability of endohedral silicon fullerenes Physical Review B. 81. DOI: 10.1103/Physrevb.81.201405 |
0.44 |
|
| 2009 |
Amsler M, Alireza Ghasemi S, Goedecker S, Neelov A, Genovese L. Adsorption of small NaCl clusters on surfaces of silicon nanostructures. Nanotechnology. 20: 445301. PMID 19801776 DOI: 10.1088/0957-4484/20/44/445301 |
0.658 |
|
| 2009 |
Pou P, Ghasemi SA, Jelinek P, Lenosky T, Goedecker S, Perez R. Structure and stability of semiconductor tip apexes for atomic force microscopy. Nanotechnology. 20: 264015. PMID 19509446 DOI: 10.1088/0957-4484/20/26/264015 |
0.34 |
|
| 2009 |
Roy S, Goedecker S, Field MJ, Penev E. A minima hopping study of all-atom protein folding and structure prediction. The Journal of Physical Chemistry. B. 113: 7315-21. PMID 19391598 DOI: 10.1021/Jp8106793 |
0.392 |
|
| 2009 |
Schönborn SE, Goedecker S, Roy S, Oganov AR. The performance of minima hopping and evolutionary algorithms for cluster structure prediction. The Journal of Chemical Physics. 130: 144108. PMID 19368430 DOI: 10.1063/1.3097197 |
0.339 |
|
| 2009 |
Bao K, Goedecker S, Koga K, Lançon F, Neelov A. Structure of large gold clusters obtained by global optimization using the minima hopping method Physical Review B. 79. DOI: 10.1103/Physrevb.79.041405 |
0.407 |
|
| 2009 |
Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Côté M, Deutsch T, Genovese L, Ghosez P, Giantomassi M, Goedecker S, et al. ABINIT: First-principles approach to material and nanosystem properties Computer Physics Communications. 180: 2582-2615. DOI: 10.1016/J.Cpc.2009.07.007 |
0.355 |
|
| 2008 |
Ghasemi SA, Goedecker S, Baratoff A, Lenosky T, Meyer E, Hug HJ. Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy. Physical Review Letters. 100: 236106. PMID 18643523 DOI: 10.1103/Physrevlett.100.236106 |
0.38 |
|
| 2008 |
Roy S, Goedecker S, Hellmann V. Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 77: 056707. PMID 18643195 DOI: 10.1103/Physreve.77.056707 |
0.331 |
|
| 2008 |
Genovese L, Neelov A, Goedecker S, Deutsch T, Ghasemi SA, Willand A, Caliste D, Zilberberg O, Rayson M, Bergman A, Schneider R. Daubechies wavelets as a basis set for density functional pseudopotential calculations. The Journal of Chemical Physics. 129: 014109. PMID 18624472 DOI: 10.1063/1.2949547 |
0.381 |
|
| 2007 |
Hellmann W, Hennig RG, Goedecker S, Umrigar CJ, Delley B, Lenosky T. Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)] Physical Review B. 76. DOI: 10.1103/physrevb.76.159903 |
0.59 |
|
| 2007 |
Hellmann W, Hennig RG, Goedecker S, Umrigar CJ, Delley B, Lenosky T. Questioning the existence of a unique ground-state structure for Si clusters Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.085411 |
0.649 |
|
| 2006 |
Neelov A, Goedecker S. An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis Journal of Computational Physics. 217: 312-339. DOI: 10.1016/J.Jcp.2006.01.003 |
0.375 |
|
| 2005 |
Goedecker S, Hellmann W, Lenosky T. Global minimum determination of the Born-Oppenheimer surface within density functional theory. Physical Review Letters. 95: 055501. PMID 16090887 DOI: 10.1103/Physrevlett.95.055501 |
0.35 |
|
| 2004 |
Goedecker S. Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. The Journal of Chemical Physics. 120: 9911-7. PMID 15268009 DOI: 10.1063/1.1724816 |
0.355 |
|
| 2003 |
Goedecker S, Scuseria G. Linear scaling electronic structure methods in chemistry and physics Computing in Science & Engineering. 5: 14-21. DOI: 10.1109/Mcise.2003.1208637 |
0.309 |
|
| 2003 |
Goedecker S, Boulet M, Deutsch T. An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes Computer Physics Communications. 154: 105-110. DOI: 10.1016/S0010-4655(03)00287-X |
0.315 |
|
| 2002 |
Csányi G, Goedecker S, Arias TA. Improved tensor-product expansions for the two-particle density matrix Physical Review a - Atomic, Molecular, and Optical Physics. 65: 032510/1-032510/5. DOI: 10.1103/Physreva.65.032510 |
0.345 |
|
| 2001 |
Goedecker S, Lançon F, Deutsch T. Linear scaling relaxation of the atomic positions in nanostructures Physical Review B. 64. DOI: 10.1103/Physrevb.64.161102 |
0.311 |
|
| 1999 |
Goedecker S. Linear scaling electronic structure methods Reviews of Modern Physics. 71: 1085-1123. DOI: 10.1103/Revmodphys.71.1085 |
0.324 |
|
| 1998 |
Goedecker S, Umrigar CJ. Natural Orbital Functional for the Many-Electron Problem Physical Review Letters. 81: 866-869. DOI: 10.1103/Physrevlett.81.866 |
0.648 |
|
| 1998 |
Hartwigsen C, Goedecker S, Hutter J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Physical Review B. 58: 3641-3662. DOI: 10.1103/Physrevb.58.3641 |
0.546 |
|
| 1998 |
Kress J, Goedecker S, Hoisie A, Wasserman H, Lubeck O, Collins L, Holian B. Journal of Computer-Aided Materials Design. 5: 295-316. DOI: 10.1023/A:1008637113920 |
0.337 |
|
| 1997 |
Goedecker S, Umrigar CJ. Critical assessment of the self-interaction-corrected–local-density-functional method and its algorithmic implementation Physical Review A. 55: 1765-1771. DOI: 10.1103/Physreva.55.1765 |
0.669 |
|
| 1996 |
Goedecker S, Teter M, Hutter J. Separable dual-space Gaussian pseudopotentials Physical Review B. 54: 1703-1710. PMID 9986014 DOI: 10.1103/Physrevb.54.1703 |
0.56 |
|
| 1995 |
Goedecker S. Low Complexity Algorithms for Electronic Structure Calculations Journal of Computational Physics. 118: 261-268. DOI: 10.1006/Jcph.1995.1097 |
0.364 |
|
| 1994 |
Goedecker S, Colombo L. An Efficient Linear Scaling Algorithm for Tight Bonding Molecular Dynamics Physical Review Letters. 73: 122-125. PMID 10056735 DOI: 10.1103/Physrevlett.73.122 |
0.341 |
|
| 1994 |
Goedecker S, Teter M. Tight Binding Electronic Structure Calculations and Tight Binding Molecular Dynamics with Localized Orbitals Physical Review B. 51: 9455-9464. PMID 9977606 DOI: 10.1103/Physrevb.51.9455 |
0.328 |
|
| 1992 |
Goedecker S, Maschke K. Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces. Physical Review B. 45: 1597-1604. PMID 10001657 DOI: 10.1103/Physrevb.45.1597 |
0.303 |
|
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