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S

Shampa Raghunathan

mahindra university

12H指数
39论文数
622被引数
收录论文 11
发表时间
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Machine-learned potentials for solvation modeling机器学习方法用于溶剂化建模
errJournal of Physics-Condensed Matter
IF2.6
err2026-01-09
err1
PREAI
errBanchode, Roopshree; Das, Surajit; Raghunathan, Shampa; Ramakrishnan, Raghunathan
err分享
err收藏
Graph Neural Network for 3-Dimensional Structures Including Dihedral Angles for Molecular Property Prediction包含二面角的三维结构图神经网络用于分子性质预测
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-05-14
err0
PREAI
errSangala, Sri Abhirath Reddy; Raghunathan, Shampa
err分享
err收藏
Intramolecular proton transfer reaction dynamics using machine-learned ab initio potential energy surfaces使用机器学习的从头算势能表面的分子内质子转移反应动力学
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2023-07-13
err2
errOAAI
errRaghunathan, Shampa; Nakirikanti, Sai Ajay Kashyap
err分享
err收藏
MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-12-06
err31
errOAAI
errGoel, Manan; Raghunathan, Shampa; Laghuvarapu, Siddhartha; Priyakumar, U. Deva
err分享
err收藏
Desolvation of Peptide Bond by O to S Substitution Impacts Protein Stability
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2021-10-20
err17
PREAI
errKhatri, Bhavesh; Raghunathan, Shampa; Chakraborti, Sohini; Rahisuddin, R.; Kumaran, S.; Tadala, Raghu; Wagh, Padmakar; Priyakumar, U. Deva; Chatterjee, Jayanta
err分享
err收藏
Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-11-27
err14
errOAAI
errDevereux, Mike; Pezzella, Marco; Raghunathan, Shampa; Meuwly, Markus
err分享
err收藏
Urea-water solvation of protein side chain models蛋白质侧链模型的尿素-水溶剂化
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2020-08-01
err5
PREAI
errJaganade, Tanashree; Chattopadhyay, Aditya; Raghunathan, Shampa; Priyakumar, U. Deva
err分享
err收藏
A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2014-09-16
err38
PREAI
errDevereux, Mike; Raghunathan, Shampa; Fedorov, Dmitri G.; Meuwly, Markus
err分享
err收藏
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2012-02-22
err50
PREAI
errRaghunathan, Shampa; Nest, Mathias
err分享
err收藏
Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2012-02-10
err24
PREAI
errRaghunathan, Shampa; Nest, Mathias
err分享
err收藏
Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2011-07-13
err51
PREAI
errRaghunathan, Shampa; Nest, Mathias
err分享
err收藏

研究方向

暂无研究方向
合作学者
合作期刊
D
Dmitri G. Fedorov
H 指数: 51 · 论文数: 229
M
Markus Meuwly
H 指数: 49 · 论文数: 500
U
U. Deva Priyakumar
H 指数: 37 · 论文数: 258
J
Jayanta Chatterjee
H 指数: 34 · 论文数: 185
M
Mathias Nest
H 指数: 24 · 论文数: 91
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