Citation Impact
Citing Papers
QM/MM Methods for Biomolecular Systems
2009 Standout
Accurate description of van der Waals complexes by density functional theory including empirical corrections
2004 Standout
On the Nature of Blueshifting Hydrogen Bonds
2014
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
2009 StandoutNobel
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
2006 Standout
How do electron localization functions describe π-electron delocalization?
2011
Interactions with Aromatic Rings in Chemical and Biological Recognition
2003 Standout
”Developing paradigms of chemical bonding: adaptive natural density partitioning
2008 Standout
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
2009 StandoutNobel
Magnetic Spin Susceptibility of AsF 5
1978 StandoutNobel
Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
2012
Hydrogen Physisorption on Metal–Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength
2014
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane
2009
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
Theoretical analysis of electronic delocalization
1998
Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding
2003
Simplifications in the generation and transformation of two‐electron integrals in molecular calculations
1977
Electronic structure of polyenes and polyacetylene
1978 StandoutNobel
Sliding-Ring Catenanes
2016 StandoutNobel
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction.
2000
Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
2008 StandoutNobel
A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water–water interaction
2000
Roles of Water for Chemical Reactions in High-Temperature Water
2002 Standout
Extremely localized molecular orbitals: theory and applications
2007
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
2007
Hydrogen bonding, stacking and cation binding of DNA bases
2001
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
2009 Standout
Metal-Insulator Transition and Antiferromagnetism in a One-Dimensional Organic Solid
1972 StandoutNobel
Vibrational structure of electronic transitions in conjugated molecules
1972 StandoutNobel
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
2011 StandoutNobel
Theoretical studies of the visual chromophore
1975 StandoutNobel
Localized Orbitals for Molecular Quantum Theory. I. The Hückel Theory
1969 StandoutNobel
Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases
2001
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2017 Standout
Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level
2007
Quantum theory of molecular electronic structure
1980
The empirical valence bond model: theory and applications
2011 StandoutNobel
Aromaticity as a Cornerstone of Heterocyclic Chemistry
2004 Standout
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane
2008
On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It
2009 StandoutNobel
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Coupled-cluster theory in quantum chemistry
2007 Standout
Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water
2000
New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions
1998
On the origin of a low-lying forbidden transition in polyenes and related molecules
1972
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
2007 Standout
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations
1999
Role of Frontier Orbitals in Chemical Reactions
1982 StandoutScienceNobel
Polarizable Force Fields: History, Test Cases, and Prospects
2007 StandoutNobel
Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces
2009
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
Spiers Memorial Lecture: : Progress and prospects of reticular chemistry
2017 StandoutNobel
Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases
2006 StandoutNobel
CF2H, a Hydrogen Bond Donor
2017 Standout
An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution
2000
Singlet Fission
2010 Standout
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
2000
Works of E. Gianinetti being referenced
Valence-Bond Theory for Simple Hydrocarbon Molecules, Radicals, and Ions
1968
Hartree–Fock limit properties of the water dimer in absence of BSSE
1998
Real efficiency of different strategies for the design of ab initio valence-bond algorithms
1988
Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations
1996
Spin-coupled study of hydrogen-bonded systems: The Nucleic Acid Pairs
1999
A detailed analysis of error bounds for approximated coulombic integrals
1976
Implementation of gradient-optimization algorithms and force constant computations in BSSE-free direct and conventional SCF approaches
1998
Effects of hydrated Mg++ interacting with the guanine site in cytosine–guanine nucleic acid–base pair: an ab initio Hartree–Fock study in the absence of basis set superposition error
2000