دنبال کردن
Alexandre Tkatchenko
Alexandre Tkatchenko
Professor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSC
ایمیل تأیید شده در uni.lu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data‏
A Tkatchenko, M Scheffler‏
Physical Review Letters 102 (7), 073005, 2009‏
63192009
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning‏
M Rupp, A Tkatchenko, KR Müller, OA von Lilienfeld‏
Physical Review Letters 108, 058301, 2012‏
24732012
Schnet–a deep learning architecture for molecules and materials‏
KT Schütt, HE Sauceda, PJ Kindermans, A Tkatchenko, KR Müller‏
The Journal of Chemical Physics 148 (24), 2018‏
19532018
Quantum-chemical insights from deep tensor neural networks‏
KT Schütt, F Arbabzadah, S Chmiela, KR Müller, A Tkatchenko‏
Nature communications 8 (1), 13890, 2017‏
15982017
Accurate and efficient method for many-body van der Waals interactions‏
A Tkatchenko, RA DiStasio Jr, R Car, M Scheffler‏
Physical Review Letters 108 (23), 236402, 2012‏
15832012
Reproducibility in density functional theory calculations of solids‏
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...‏
Science 351 (6280), aad3000, 2016‏
1491*2016
Schnet: A continuous-filter convolutional neural network for modeling quantum interactions‏
K Schütt, PJ Kindermans, HE Sauceda Felix, S Chmiela, A Tkatchenko, ...‏
Advances in neural information processing systems 30, 2017‏
13622017
Machine learning of accurate energy-conserving molecular force fields‏
S Chmiela, A Tkatchenko, HE Sauceda, I Poltavsky, KT Schütt, KR Müller‏
Science advances 3 (5), e1603015, 2017‏
12952017
Machine learning force fields‏
OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ...‏
Chemical Reviews 121 (16), 10142-10186, 2021‏
10502021
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations‏
B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ...‏
The Journal of chemical physics 152 (12), 2020‏
9112020
Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space‏
K Hansen, F Biegler, R Ramakrishnan, W Pronobis, OA Von Lilienfeld, ...‏
The journal of physical chemistry letters 6 (12), 2326-2331, 2015‏
8722015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package‏
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...‏
The Journal of chemical physics 155 (8), 2021‏
8412021
Machine learning of molecular electronic properties in chemical compound space‏
G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ...‏
New Journal of Physics 15 (9), 095003, 2013‏
7942013
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions‏
X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ...‏
New Journal of Physics 14 (5), 053020, 2012‏
7902012
Machine learning for molecular simulation‏
F Noé, A Tkatchenko, KR Müller, C Clementi‏
Annual review of physical chemistry 71 (1), 361-390, 2020‏
7852020
Towards exact molecular dynamics simulations with machine-learned force fields‏
S Chmiela, HE Sauceda, KR Müller, A Tkatchenko‏
Nature communications 9 (1), 3887, 2018‏
7672018
Assessment and validation of machine learning methods for predicting molecular atomization energies‏
K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ...‏
Journal of chemical theory and computation 9 (8), 3404-3419, 2013‏
7112013
Long-range correlation energy calculated from coupled atomic response functions‏
A Ambrosetti, AM Reilly, RA DiStasio, A Tkatchenko‏
The Journal of chemical physics 140 (18), 2014‏
6762014
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems‏
VG Ruiz, W Liu, E Zojer, M Scheffler, A Tkatchenko‏
Physical Review Letters 108 (14), 146103, 2012‏
6462012
Report on the sixth blind test of organic crystal structure prediction methods‏
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...‏
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016‏
6242016
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20