Citation Impact
Citing Papers
The doubly regularized support vector machine
2006
1-norm Support Vector Machines
2003
Covalent radii revisited
2008 Standout
The importance of discerning shape in molecular pharmacology
2009
Catalytic Carbophilic Activation: Catalysis by Platinum and Gold π Acids
2007 Standout
Approaching the Schottky–Mott limit in van der Waals metal–semiconductor junctions
2018 StandoutNature
Accelerating materials property predictions using machine learning
2013
Chemogenomic approaches to rational drug design
2007
Machine learning for molecular and materials science
2018 StandoutNature
Designing antimicrobial peptides: form follows function
2011 Standout
Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design
2010
A new tool for the evaluation of the analytical procedure: Green Analytical Procedure Index
2018 Standout
Robust enumeration of cell subsets from tissue expression profiles
2015 Standout
Relating protein pharmacology by ligand chemistry
2007 Standout
Photocatalytic Reduction of CO2 on TiO2 and Other Semiconductors
2013 Standout
Discovery and resupply of pharmacologically active plant-derived natural products: A review
2015 Standout
Important aspects of behaviour of organic energetic compounds: a review
2001
Rational design of all organic polymer dielectrics
2014
Life cycle management of analytical methods
2017
Bioseparations
2004
Sparsity and Smoothness Via the Fused Lasso
2004 Standout
Periodic Hartree–Fock study of the adsorption of molecular oxygen on a reduced TiO2 (110) surface
2001
Theoretical study of the UV-induced desorption of molecular oxygen from the reduced TiO2 (110) surface
2003
Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise
2015
Computational study of charge accumulation at SnO2(110) surface
2005
Identification of Neutral and Charged NxOySurface Species by IR Spectroscopy
2000 Standout
The surface and materials science of tin oxide
2005 Standout
Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold
2018 StandoutNobel
Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3Perovskites
2016
Big Data Creates New Opportunities for Materials Research: A Review on Methods and Applications of Machine Learning for Materials Design
2019
Azole-Based Energetic Salts
2011 Standout
Ab initiostudy of the thermopower of biphenyl-based single-molecule junctions
2012 StandoutNobel
Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
2008 Standout
Ab‐initio‐Studien anN‐ Acyliminium‐Ionen
1992
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
2015
Global Bayesian Models for the Prioritization of Antitubercular Agents
2008
Formation of CuI—N2adducts at 298 and 77 K in CuI-ZSM-5: an FTIR investigation
1995
Challenges for Density Functional Theory
2011 Standout
Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom
1995
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Docking and scoring in virtual screening for drug discovery: methods and applications
2004 Standout
Conceptual Density Functional Theory
2003 Standout
Band Bending in Semiconductors: Chemical and Physical Consequences at Surfaces and Interfaces
2012 Standout
Electrophilicity Index
2006 Standout
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Standout
The Cation−π Interaction
1997 Standout
Understanding TiO2Photocatalysis: Mechanisms and Materials
2014 Standout
Extended-Connectivity Fingerprints
2010 Standout
PipPhos and MorfPhos: Privileged Monodentate Phosphoramidite Ligands for Rhodium-Catalyzed Asymmetric Hydrogenation
2005 StandoutNobel
Does a More Precise Chemical Description of Protein–Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?
2014
Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
2014 StandoutNobel
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
2003
Computational predictions of energy materials using density functional theory
2016
In Silico-Guided Target Identification of a Scaffold-Focused Library: 1,3,5-Triazepan-2,6-diones as Novel Phospholipase A2 Inhibitors
2006
Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures
2010
Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview
2015 Standout
Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii
2002
Surface Science Studies of the Photoactivation of TiO2New Photochemical Processes
2006 Standout
Recent Progress on Ferroelectric Polymer-Based Nanocomposites for High Energy Density Capacitors: Synthesis, Dielectric Properties, and Future Aspects
2016 Standout
New Developments in the Chemistry of N-Acyliminium Ions and Related Intermediates
2000 Standout
Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening
2006
Structures and Reaction Pathways in Rhodium(I)-Catalyzed Hydrogenation of Enamides: A Model DFT Study
1999
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Review on Modified TiO2Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics
2011 Standout
Advanced functional polymer membranes
2006 Standout
Computational strategies for polymer dielectrics design
2014
Final State Distributions of O2 Photodesorbed from TiO2(110)
2009
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies
2000
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
A Novel Electrostatic Approach to Substituent Constants: Doubly Substituted Benzenes
1998
Applications of 2D MXenes in energy conversion and storage systems
2018 Standout
First-principles study of the interaction of oxygen with the SnO2(110) surface
2001
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
2021 Standout
Ab initio and AM1 calculations on model systems of Acctylcholine binding: complexes of tetramethylammonium with aromatics, neutral and ionic formic acid
1993
Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface
2002
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
A surface science perspective on TiO2 photocatalysis
2011 Standout
Electronic Effect on Rhodium Diphosphine Catalyzed Hydroformylation: The Bite Angle Effect Reconsidered
1998
Phospholipase A2Enzymes: Physical Structure, Biological Function, Disease Implication, Chemical Inhibition, and Therapeutic Intervention
2011 Standout
Quantum fluid dynamics of a classically chaotic oscillator
1993
Generation and Detection of Reactive Oxygen Species in Photocatalysis
2017 Standout
Consistent van der Waals Radii for the Whole Main Group
2009
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
Artificial photosynthesis for solar water-splitting
2012 Standout
Applied Hydroformylation
2012 Standout
Perovskite lead-free dielectrics for energy storage applications
2018 Standout
Mechanical properties and deformation mechanisms of gradient nanostructured metals and alloys
2020 Standout
Works of N. Sukumar being referenced
Predictive Cheminformatics in Drug Discovery: Statistical Modeling for Analysis of Micro-array and Gene Expression Data
2012
Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods
2011
New developments in PEST shape/property hybrid descriptors
2003
Transferable atom equivalent multicentered multipole expansion method
2003
Prediction of Protein Retention in Ion-Exchange Systems Using Molecular Descriptors Obtained from Crystal Structure
2001
An examination of some effects of OH rotation in phenol and p-nitrophenol
1988
Phase associated with the single‐particle density of many‐electron systems
1991
A universal density criterion for correlating the radii and other properties of atoms and ions
1992
MQSPR modeling in materials informatics: a way to shorten design cycles?
2012
Adsorption of O2 on TiO2(110): A theoretical study
1999
Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression
2002
Prediction of polymer properties using infinite chain descriptors (ICD) and machine learning: Toward optimized dielectric polymeric materials
2016
Computational evaluation and comparison of some nitramine properties
1988
Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)
2006
New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene
2013