Roman F. Nalewajski

Roman F. Nalewajski's AcademicInfluence.com Rankings

Roman F. Nalewajski

Chemistry

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#5287

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chemistry Degrees

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Chemistry

Roman F. Nalewajski's Degrees

PhD Chemistry University of California, Berkeley

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Roman F. Nalewajski's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

What is an atom in a molecule? (2005) (318)
Information theory, atoms in molecules, and molecular similarity. (2000) (264)
Modified valence indices from the two‐particle density matrix (1994) (198)
Two-electron valence indices from the Kohn-Sham orbitals (1997) (194)
Density Functional Theory II (1996) (160)
Electrostatic effects in interactions between hard (soft) acids and bases (1984) (148)
Information Theory of Molecular Systems (2006) (143)
Legendre transforms and Maxwell relations in density functional theory (1982) (130)
Quantum chemical valence indices from the one-determinantal difference approach (1996) (114)
A study of electronegativity equalization (1985) (112)
Non‐Born–Oppenheimer density functional theory of molecular systems (1982) (110)
Information principles in the theory of electronic structure (2003) (94)
Electron localization function as information measure. (2005) (88)
QUANTUM MECHANICAL VALENCE STUDY OF A BOND-BREAKING-BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS (1994) (85)
Entropic Measures of Bond Multiplicity from the Information Theory (2000) (82)
EXPLORING BONDING PATTERNS OF MOLECULAR SYSTEMS USING QUANTUM MECHANICAL BOND MULTIPLICITIES (1998) (80)
Hirshfeld analysis of molecular densities: subsystem probabilities and charge sensitivities (2002) (77)
Information distance analysis of molecular electron densities (2002) (77)
Use of Fisher information in quantum chemistry (2008) (75)
Molecular hardness and softness parameters and their use in chemistry (1988) (75)
Chemical valence from the two-particle density matrix (1993) (74)
Information Origins of the Chemical Bond (2010) (66)
Entropy displacement and information distance analysis of electron distributions in molecules and their Hirshfeld atoms (2003) (62)
Charge sensitivity approach to electronic structure and chemical reactivity (1997) (60)
Reactivity criteria in charge sensitivity analysis (1996) (59)
Entropic and difference bond multiplicities from the two-electron probabilities in orbital resolution (2004) (54)
Electronic Structure and Chemical Reactivity: Density Functional and Information-Theoretic Perspectives (2003) (49)
Information Theoretic Approach to Fluctuations and Electron Flows between Molecular Fragments (2003) (46)
Information theoretic approach to molecular and reactive systems (2002) (42)
Partial communication channels of molecular fragments and their entropy/information indices (2005) (41)
Reduced communication channels of molecular fragments and their entropy/information bond indices (2005) (39)
Bonded atoms in sodium chloride – the information-theoretic approach (2001) (38)
Hartree‐Fock difference approach to chemical valence: Three‐electron indices in UHF approximation (1996) (38)
Atoms-in-a-molecule model of the chemical bond (1984) (36)
Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution (2006) (36)
Reduction of derivatives and simple applications of the Legendre transformed density functional theory (1983) (35)
Bond differentiation and orbital decoupling in the orbital-communication theory of the chemical bond (2011) (34)
Information distance approach to Hammond postulate (2003) (34)
Basic concepts and illustrative applications of the sensitivity analysis of molecular charge distribution (1989) (34)
Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations (2004) (33)
Chapter 5 Multiple, Localized, and Delocalized/Conjugated Bonds in the Orbital Communication Theory of Molecular Systems (2009) (33)
Entropy/information bond indices of molecular fragments (2005) (33)
Use of non-additive Fisher information in probing chemical bonds (2010) (32)
Local information‐distance thermodynamics of molecular fragments (2004) (30)
INFORMATION DISTANCE ANALYSIS OF BOND MULTIPLICITIES IN MODEL SYSTEMS (2002) (30)
Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity (2002) (29)
Through-space and through-bridge components of chemical bonds (2011) (29)
Recursive combination rules for molecular hardnesses and electronegativities (1989) (29)
The hardness based molecular charge sensitivities and their use in the theory of chemical reactivity (1993) (28)
Chemical bonds from through-bridge orbital communications in prototype molecular systems (2011) (28)
Basis set dependence of molecular information channels and their entropic bond descriptors (2012) (28)
Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution (2009) (27)
Use of non-additive information measures in exploring molecular electronic structure: stockholder bonded atoms and role of kinetic energy in the chemical bond (2010) (27)
Perspectives in Electronic Structure Theory (2012) (27)
Density Functional Theory IV (1996) (27)
Optimized geometries of the saddle-point rotamers of formamide (1978) (26)
Entropic bond indices from molecular information channels in orbital resolution: ground-state systems (2008) (26)
Exploring molecular equilibria using quantum information measures (2013) (26)
Entropy/information indices of the “stockholder” atoms‐in‐molecules (2005) (26)
On geometric concepts in sensitivity analysis of molecular charge distribution (1992) (26)
On the implicit bond-dependency origins of bridge interactions (2011) (26)
Communication Theory Approach to the Chemical Bond (2004) (26)
Information principles in the loge theory (2003) (25)
Chemical bond descriptors from molecular information channels in orbital resolution (2009) (25)
Charge sensitivity analysis of oxide catalysts: TiO2 (110) and (100) surface model clusters and H2O adsorption (1993) (25)
Electronic chemical potential as information temperature (2006) (25)
Comparison between valence bond and communication theories of the chemical bond in H2 (2006) (25)
Normal (decoupled) representation of electronegativity equalization equations in a molecule (1991) (25)
Information-scattering perspective on orbital hybridization. (2007) (25)
Entropy/information descriptors of the chemical bond revisited (2011) (24)
On interference of orbital communications in molecular systems (2011) (24)
Orbital resolution of molecular information channels and stockholder atoms (2006) (24)
Use of the virial theorem in construction of potential energy functions for diatomic molecules. 3. Improved potentials from the normalized kinetic field functions (1978) (23)
Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Molecules and Reactive Systems (2006) (23)
KOHN-SHAM DESCRIPTION OF EQUILIBRIA AND CHARGE TRANSFER IN REACTIVE SYSTEMS (1998) (22)
Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments (2011) (22)
Some implications of the virial theorem for molecular force fields (1978) (22)
Chemical reactivity concepts in charge sensitivity analysis (1995) (22)
Bond-order and entropic probes of the chemical bonds (2012) (22)
Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications (1994) (22)
A coupling between the equilibrium state variables of open molecular and reactive systems (1999) (22)
Chemical bonds through probability scattering: Information channels for intermediate-orbital stages (2008) (21)
Entropic concepts in electronic structure theory (2014) (21)
Group electronegativity and Fukui function studies of the substituent effects in aromatic and inorganic systems (1992) (21)
Coupling Relations Between Molecular Electronic and Geometrical Degrees of Freedom in Density Functional Theory and Charge Sensitivity Analysis (2000) (21)
Density Functional Theory I (1996) (21)
Charge sensitivities of catalytic clusters: Model (n-Ni) and (n-Ni)CO systems (1991) (20)
Charge sensitivity analysis of oxide catalysts: V2O5 clusters and (n-V2O5)H(in2) systems (1992) (20)
Complex entropy and resultant information measures (2016) (20)
Direct (through‐space) and indirect (through‐bridge) components of the chemical bond multiplicities (2012) (20)
Additive and non-additive information channels in orbital communication theory of the chemical bond (2010) (20)
Charge sensitivity analysis of oxide catalysts: Oxidation-state dependence of the normal-mode description of V2O5 surface clusters (1993) (20)
Entropic bond indices from molecular information channels in orbital resolution: excited configurations (2006) (20)
Entropy descriptors of the chemical bond in information theory. II. Applications to simple orbital models (2004) (20)
Atomic resolution of bond descriptors in the two-orbital model (2006) (20)
Entropic representation in the theory of molecular electronic structure (2012) (19)
On molecular similarity in communication theory of the chemical bond (2009) (19)
On phase/current components of entropy/information descriptors of molecular states (2014) (18)
On phase-equilibria in molecules (2014) (18)
Collisional perturbation of regular and irregular intramolecular dynamics: A classical dynamical study (1983) (17)
Communication-theory perspective on valence-bond theory (2009) (17)
Information Theory Insights into Molecular Electronic Structure and Reactivity (2012) (17)
Virial theorem implications for the minimum energy reaction paths (1980) (17)
Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond (2010) (16)
Quantum information approach to electronic equilibria: molecular fragments and non-equilibrium thermodynamic description (2014) (16)
Charge Sensitivity and Bond-Order Analysis of Reactivity Trends in Allyl−[MoO3] Chemisorption Systems: Two-Reactant Approach (1996) (16)
General Relations between Molecular Sensitivities and Their Physical Content (1988) (16)
Phase/current information descriptors and equilibrium states in molecules (2015) (15)
Electron-Following Mapping Transformations from the Electronegativity Equalization Principle (2000) (15)
Internal density functional theory of molecular systems (1984) (15)
Orbitally resolved charge sensitivity analysis: Basic concepts and relations (1992) (15)
Use of the virial theorem in construction of potential energy functions for diatomic molecules (1977) (15)
Density functional theory: Non‐Born–Oppenheimer Legendre transforms and Maxwell relations, equilibrium and stability conditions (1982) (15)
ON THE CHEMICAL POTENTIAL/ELECTRONEGATIVITY EQUALIZATION IN DENSITY FUNCTIONAL THEORY (1998) (14)
A simple relation between the internuclear distances and force constants of diatomic molecules (1979) (14)
Quantum information descriptors and communications in molecules (2014) (14)
Qualitative charge stability and Fukui function analysis of a model system with implications for chemical reactivity (1993) (14)
Use of Harriman’s construction in determining molecular equilibrium states (2012) (14)
Entropy/information coupling between orbital-communications in molecular subsystems (2010) (14)
Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective (2019) (13)
Use of charge sensitivity analysis in diagnosing chemisorption clusters: Minimum-energy coordinate and Fukui function study of model toluene–[V2O5] systems (1995) (13)
Theory of chemical reactivity (1996) (12)
Entropic descriptors of quantum communications in molecules (2014) (12)
Entropic descriptors of the chemical bond in H2: local resolution of stockholder atoms (2009) (12)
Internal orbitally resolved charge sensitivity analysis (1992) (12)
On the fues potential and its improvement (1977) (11)
Internal and external eigenvalue problems of Hermitian operators and their use in electronic structure theory (2008) (11)
Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling (1997) (11)
Charge Sensitivity/Bond-Order Analysis of Reactivity Trends in Allyl−[MoO3] Chemisorption Systems: A Comparison between (010) and (100) Surfaces (1998) (11)
Quantum information measures and their use in chemistry (2017) (10)
Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity (1995) (10)
Charge sensitivities of the externally interacting open reactants (2000) (10)
Collisional perturbation of quantum regular and irregular intramolecular states: State-to-state study of a model (1984) (10)
Manifestations of Pauli exclusion principle in communication-theory of the chemical bond (2009) (10)
Manifestations of the maximum complementarity principle for matching atomic softnesses in model chemisorption systems (2000) (10)
Electron Communications and Chemical Bonds (2018) (9)
Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure (2018) (9)
Virial theorem decomposition as a tool for comparing and improving potential-energy surfaces: ground-state Li3 (1994) (9)
MNDO study of α vs. β protonation of pyrrole and N-methyl pyrrole (1988) (9)
Role of electronic kinetic energy and resultant gradient information in chemical reactivity (2019) (8)
Virial theorem constraints on n-body terms of potential energy surfaces (1993) (8)
Charge response study of the toluene-[V2O5] chemisorption clusters: Two reactant approach (1996) (8)
Normalized kinetic field potentials for atom-diatom reactions. Three-dimensional surfaces from the relaxed bond energy-bond order model (1981) (8)
Self-consistent optimization of molecular geometries by semi-empirical force field method: Part I. Computational scheme (1977) (7)
Information-theoretic multiplicities of chemical bond in Shull’s model of H2 (2012) (7)
A graph approach to the gradient expansion of density functionals (1986) (7)
Molecular communication channels of model excited electron configurations (2006) (7)
Phase Equalization, Charge Transfer, Information Flows and Electron Communications in Donor–Acceptor Systems (2020) (6)
Coupling constant integration analysis of density functionals for subsystems (2000) (6)
Quantum information descriptors in position and momentum spaces (2015) (6)
Entropic bond-descriptors of molecular information systems in local resolution (2008) (6)
Resultant Information Description of Electronic States and Chemical Processes †. (2019) (6)
Density Functional Theory III (1996) (6)
Phase Description of Reactive Systems (2018) (6)
Separation of energies of the direct (through‐space) and indirect (through‐bridge) interactions in SCF LCAO MO theory* (2013) (6)
Collisional perturbation of regular and irregular intramolecular dynamics: A model quantum-mechanical study (1984) (6)
Correlations between average atomic numbers and spectroscopic constants of diatomic molecules (1983) (6)
Kinetic energy as functional of the correlation hole (2003) (6)
Resultant entropy/information, phase/entropy continuity and bond multiplicities in degenerate electronic states (2015) (6)
Fukui function as correlation hole (2005) (6)
Use of Charge Sensitivity Analysis in Testing Adequacy of Cluster Representations of Catalytic Active Sites (1995) (5)
Entropy continuity, electron diffusion and fragment entanglement in equilibrium states (2017) (5)
The virial theorem scaling model for estimating the charge sensitivities of hydrogens in molecules (1990) (5)
Geometric separation of the polarization and charge transfer components of charge sensitivities of open molecular systems (2002) (5)
Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition (2013) (5)
Density Polarization and Chemical Reactivity (1987) (5)
Compliance approach to coupling between electronic and geometric structures of open and closed molecular systems (2008) (4)
Information-Theoretic Approach to Chemical Bonds: Quantum Information Measures, Molecular Equilibria and Orbital Communications (2015) (4)
Information-Theoretic Descriptors of Molecular States and Electronic Communications between Reactants (2020) (4)
CHARGE SENSITIVITIES OF MOLECULES AND THEIR FRAGMENTS (2002) (4)
Continuity Relations, Probability Acceleration Current Sources and Internal Communications in Interacting Fragments (2020) (4)
On probability flow descriptors in position and momentum spaces (2015) (4)
Quantum Information Perspective on Chemical Reactivity † (2020) (4)
Proceedings of the satellite symposium on “thirty years of density functional theory: Concepts and applications” (Cracow, June 13–16, 1994) (1995) (4)
STUDIES OF THE NONADDITIVE KINETIC ENERGY FUNCTIONAL AND THE COUPLING BETWEEN ELECTRONIC AND GEOMETRICAL STRUCTURES (2002) (4)
Interacting Subsystems and Their Molecular Ensembles (2020) (4)
Equidensity orbitals in resultant-information description of electronic states (2019) (4)
On entropy/information continuity in molecular electronic states*† (2016) (4)
Aspects of the kinetic energy non-additivity in molecular and model subsystems (2003) (4)
N-dependence of electronic energies in atoms and molecules: Mulliken and exponential interpolations (2010) (3)
Normalized kinetic field potentials for the atom-diatom reactions. Testing the collinear surfaces (2009) (3)
Legendre transforms and constrained search constructions of density functionals (1983) (3)
Rigid and relaxed hardness parameters of molecular fragments (1990) (3)
Chemical reactivity and charge sensitivities of reactants: interaction energy and application to protonation of pyrrole and cyclopentadiene (1989) (3)
Electronic–geometric coupling in model reactive system (2010) (3)
Elements of Information Theory (2011) (2)
Modified simple bond charge model of a diatomic molecule to satisfy the virial and Hellmann—Feynman theorems (1979) (2)
Resultant Information Descriptors, Equilibrium States and Ensemble Entropy † (2021) (2)
Electronic Structure and Chemical Reactivity: Density Functional and Information‐Theoretic Perspectives (2004) (2)
Virial theorem decomposition of potential-energy surfaces. Analysis of the double many-body expansion ground-state surface of Li3 (1993) (2)
On phases and interference of local communications in molecules (2013) (2)
On entropy-continuity descriptors of molecular equilibrium states (2016) (2)
Integral constraint on the density functional for nonadditive kinetic energy in Kohn–Sham theory for subsystems (2000) (2)
Use of the virial theorem in modeling the potential energy surfaces for triatomic collinear reactions (2009) (2)
Orthonormal orbitals from the overlapping densities of subsystems (2000) (2)
Geometric interpretation of density displacements and charge sensitivities (2005) (2)
Electron Density as Carrier of Information (2011) (1)
On the electronic chemical potential of atomic systems at T=0 K (1986) (1)
Probing the Molecular Electron Distributions (2006) (1)
Intermediate hardness decoupling schemes for chemical reactivity (1994) (1)
General relations between sensitivities of atoms and atoms-in-a-molecule (1988) (1)
Quantum information description of reactive systems (2014) (1)
Information exploration of chemical bonds (2012) (1)
AComparative Study of Approximate Treatments of the Density Polarization in CN- (1988) (1)
Chemical potential (electronegativity) -related quantities in a model multilevel system (1992) (1)
Resultant gradient information, kinetic energy and molecular virial theorem (2019) (1)
Relativistic and time dependent extensions (1996) (0)
Approximating Molecular Schrödinger Equation (2011) (0)
Entropic concepts in electronic structure theory (2012) (0)
Bonded Atoms from Information Theory (2011) (0)
Local information‐distance thermodynamics of molecular fragments (2004) (0)
Electron Communications and Correlations in Subsystems‡ (2022) (0)
Basic Concepts and Axioms (2011) (0)
Solid State Coordination Chemistry and Supramolecular Assemblies of (II)/Benzilato/2,2'Dipyridylamine Systems (2017) (0)
Alternative Perspectives and Representations (2006) (0)
Some applications of the virial theorem to molecular force fields: the zero virial reaction coordinate and diatomic potentials from the normalized kinetic field functions (2009) (0)
Atoms-In-Molecules from the Information Theory (2006) (0)
65th Birthday of Andrzej Sadlej—A Laudatio (2006) (0)
On Temporal Evolution of Information-Theoretic Descriptors of Molecular Electronic Structure (2018) (0)
ELEMENTS OF THE ORBITALLY-RESOLVED CSA (1997) (0)
CHARGE SENSITIVITIES IN KOHN-SHAM THEORY (1997) (0)
On the virial theorem and the Pauli potential for slater orbitals (1990) (0)
Interpretation, atoms, molecules and clusters (1996) (0)
ATOMIC CHARGE SENSITIVITIES (1997) (0)
Functionals and effective potentials (1996) (0)
Hydrogen-Like Atom (2011) (0)
Communication Theory of the Chemical Bond (2006) (0)
Entropy, Information and Communication Channels (2006) (0)
Wave Function Methods (2011) (0)
Elements of the Information–Distance Thermodynamics (2006) (0)
Illustrative Applications to Model Catalytic Systems (1997) (0)
Walter Kohn in Cracow (2003) (0)
Orbital Communication Theory of the Chemical Bond (2011) (0)
8 – Entropy/Information Indices of Molecular Fragments (2006) (0)
Effect of basis set non-orthogonality in the Wigner R-matrix theory of scattering (1988) (0)
CONCEPTS FOR CHEMICAL REACTIVITY (1997) (0)
Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems (2009) (0)
Alternative Perspectives in Chemical Theories (2011) (0)
9 – Reactive Systems (2006) (0)
Additions and Corrections - Optimized Geometries of the Saddle-Point Rotamers of Formamide (1982) (0)
Selfconsistent Optimization of Molecular Geometries by Semi-empirical Force Field MethodII. Relaxational Effects Accompanying Torsion in Formamide (1977) (0)
Coupling Between Electronic and Geometrical Structures (2011) (0)
Qualitative Approaches to Reactivity Phenomena (2011) (0)
Other Properties of Stockholder Subsystems (2006) (0)
CONCEPTS AND RELATIONS OF MOLECULAR CHARGE SENSITIVITY ANALYSIS (1997) (0)
Density-potential relation and the Pauli potential for model systems (1988) (0)
Schrödinger Equations from Information Principles (2011) (0)

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Roman F. Nalewajski's AcademicInfluence.com Rankings