Raghunathan Ramakrishnan
机构: Tata Institute of Fundamental Research Hyderabad, India
主页: tifrh.res.in
每年引用次数
引用次数
引用: 5,015
H-指数: 17
I10-指数 : 27
出版物: 60
Fast and accurate predictions of covalent bonds in chemical space
Stijn Fias , O. Anatole von Lilienfeld , Raghunathan Ramakrishnan , K. Y. Samuel Chang
Journal of Chemical Physics 144 ( 17) 174110 -174110
27
2016
Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties
O. Anatole von Lilienfeld , O. Anatole von Lilienfeld , Raghunathan Ramakrishnan , Matthias Rupp
arXiv: Chemical Physics
224
2013
Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies.
Sambit Kumar Das , Sabyasachi Chakraborty , Raghunathan Ramakrishnan ,
Journal of Chemical Physics 154 ( 4) 044113
2021
High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials
Raghunathan Ramakrishnan , Prakriti Kayastha
Journal of Chemical Physics 154 ( 6) 061102
2021
Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
Raghunathan Ramakrishnan , Sabyasachi Chakraborty , Amit Gupta
Machine Learning: Science and Technology 2 ( 3) 035010
2021
Troubleshooting Unstable Molecules in Chemical Space
Raghunathan Ramakrishnan , Sabyasachi Chakraborty , Salini Senthil
Chemical Science 12 ( 15) 5566 -5573
2021
Machine Learning Modeling of Materials with a Group-Subgroup Structure
Raghunathan Ramakrishnan , Prakriti Kayastha
Machine Learning: Science and Technology
2021
Charge-transfer selectivity and quantum interference in real-time electron dynamics: Gaining insights from time-dependent configuration interaction simulations.
Raghunathan Ramakrishnan
Journal of Chemical Physics 152 ( 19) 194111 -194111
1
2020
Vibrational energy levels of difluorodioxirane computed with variational and perturbative methods from a hybrid force field.
Raghunathan Ramakrishnan , Tucker Carrington
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 119 107 -112
1
2014
Genetic optimization of training sets for improved machine learning models of molecular properties
Nicholas J. Browning , Raghunathan Ramakrishnan , O. Anatole von Lilienfeld , Ursula Roethlisberger
Journal of Physical Chemistry Letters 8 ( 7) 1351 -1359
39
2017
The DFT + U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3
Raghunathan Ramakrishnan , Alexei V. Matveev , Notker Rösch
Chemical Physics Letters 468 ( 4) 158 -161
18
2009
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Raghunathan Ramakrishnan , Pavlo O. Dral , Matthias Rupp , O. Anatole von Lilienfeld
Journal of Chemical Theory and Computation 11 ( 5) 2087 -2096
582
2015
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan , Pavlo O. Dral , Matthias Rupp , O. Anatole von Lilienfeld
Scientific Data 1 ( 1) 140022 -140022
1,169
2014
Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations
Raghunathan Ramakrishnan , Guntram Rauhut
Journal of Chemical Physics 142 ( 15) 154118 -154118
35
2015
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase
Ardita Kilaj , Hong Gao , Diana Tahchieva , Raghunathan Ramakrishnan
arXiv: Chemical Physics
2020
Coherent control time-dependent methods for determining eigenvalues of Hermitian matrices with applications to electronic structure computations
Raghunathan Ramakrishnan , Mathias Nest , Eli Pollak
Molecular Physics 110 861 -873
1
2012
Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations
Raghunathan Ramakrishnan , Alexei V. Matveev , Sven Krüger , Notker Rösch
Theoretical Chemistry Accounts 130 ( 2) 361 -369
6
2011
Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space
Katja Hansen , Franziska Biegler , Raghunathan Ramakrishnan , Wiktor Pronobis
Journal of Physical Chemistry Letters 6 ( 12) 2326 -2331
661
2015
Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
Matthias Rupp , Raghunathan Ramakrishnan , O. Anatole von Lilienfeld
Journal of Physical Chemistry Letters 6 ( 16) 3309 -3313
121
2015
Effects of the self-interaction error in Kohn–Sham calculations: A DFT + U case study on penta-aqua uranyl(VI)
Raghunathan Ramakrishnan , Alexei V. Matveev , Notker Rösch
Computational and Theoretical Chemistry 963 ( 2) 337 -343
9
2011