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Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters.
- Published in:
- Molecules, 2024, v. 29, n. 7, p. 1624, doi. 10.3390/molecules29071624
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- Publication type:
- Article
Inductive proof of Borchardt's theorem.
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- Journal of Mathematical Chemistry, 2024, v. 62, n. 3, p. 802, doi. 10.1007/s10910-023-01561-w
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- Article
Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj.
- Published in:
- 2024
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- Publication type:
- Proceeding
Something for nothing: improved solvation free energy prediction with Δ-learning.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03047-z
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- Publication type:
- Article
An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 25, p. 1998, doi. 10.1002/jcc.27170
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- Publication type:
- Article
Robert Ghormley Parr: September 22, 1921–March 27, 2017.
- Published in:
- Resonance: Journal of Science Education, 2023, v. 28, n. 7, p. 1011, doi. 10.1007/s12045-023-1634-0
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- Publication type:
- Article
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study.
- Published in:
- Molecules, 2023, v. 28, n. 6, p. 2576, doi. 10.3390/molecules28062576
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- Publication type:
- Article
Fanpy : A python library for prototyping multideterminant methods in ab initio quantum chemistry.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 697, doi. 10.1002/jcc.27034
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- Publication type:
- Article
Ranking the energy minima of the 20 natural amino acids using conceptual tools.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02929-y
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- Publication type:
- Article
A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors.
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- Scientific Data, 2021, v. 8, n. 1, p. 1, doi. 10.1038/s41597-021-01069-5
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- Publication type:
- Article
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02840-y
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- Publication type:
- Article
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 19, p. 6050, doi. 10.1002/chem.202004660
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- Publication type:
- Article
IOData : A python library for reading, writing, and converting computational chemistry file formats and generating input files.
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- Journal of Computational Chemistry, 2021, v. 42, n. 6, p. 458, doi. 10.1002/jcc.26468
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- Publication type:
- Article
Orbital energies and nuclear forces in DFT: Interpretation and validation.
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- Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 334, doi. 10.1002/jcc.26459
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- Publication type:
- Article
Reactivity and Charge Transfer Beyond the Parabolic Model: the "|Δμ| Big is Good" Principle.
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- ChemistrySelect, 2021, v. 6, n. 1, p. 96, doi. 10.1002/slct.202004055
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- Publication type:
- Article
Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2557-4
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- Publication type:
- Article
Nine questions on energy decomposition analysis.
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- Journal of Computational Chemistry, 2019, v. 40, n. 26, p. 2248, doi. 10.1002/jcc.26003
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- Publication type:
- Article
On the impossibility of unambiguously selecting the best model for fitting data.
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- Journal of Mathematical Chemistry, 2019, v. 57, n. 7, p. 1755, doi. 10.1007/s10910-019-01035-y
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- Publication type:
- Article
The "|Δμ| big is good" rule, the maximum hardness, and minimum electrophilicity principles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2435-0
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- Publication type:
- Article
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections.
- Published in:
- Chemistry - A European Journal, 2019, v. 25, n. 10, p. 2538, doi. 10.1002/chem.201804464
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- Publication type:
- Article
Temperature‐dependent approach to chemical reactivity concepts in density functional theory.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25797
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- Publication type:
- Article
Dipolar cycloadditions and the "|Δμ| big is good" rule: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2391-0
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- Publication type:
- Article
Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25706
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- Publication type:
- Article
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3823-4
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- Publication type:
- Article
Characterizing the sensitivity of bonds to the curvature of carbon nanotubes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3793-6
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- Publication type:
- Article
SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders.
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- Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3721-9
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- Publication type:
- Article
A reference‐free stockholder partitioning method based on the force on electrons.
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- Journal of Computational Chemistry, 2018, v. 39, n. 17, p. 1044, doi. 10.1002/jcc.25114
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- Publication type:
- Article
The general setting for the zero‐flux condition: The lagrangian and zero‐flux conditions that give the heisenberg equation of motion.
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- Journal of Computational Chemistry, 2018, v. 39, n. 17, p. 1051, doi. 10.1002/jcc.25135
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- Publication type:
- Article
A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2209-0
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- Publication type:
- Article
A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation.
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- Computation, 2017, v. 5, n. 4, p. 42, doi. 10.3390/computation5040042
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- Article
Interpolating Hamiltonians in chemical compound space.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 14, p. n/a, doi. 10.1002/qua.25384
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- Publication type:
- Article
The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 10, p. n/a, doi. 10.1002/qua.25364
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- Publication type:
- Article
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.
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- Journal of Computational Chemistry, 2017, v. 38, n. 2, p. 81, doi. 10.1002/jcc.24520
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- Article
The local response of global descriptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2036-0
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- Publication type:
- Article
Functional constructions with specified functional derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 12, p. 1, doi. 10.1007/s00214-016-2013-7
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- Publication type:
- Article
Smooth models for the Coulomb potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 12, p. 1, doi. 10.1007/s00214-016-2007-5
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- Publication type:
- Article
Systematic treatment of spin-reactivity indicators in conceptual density functional theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1995-5
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- Publication type:
- Article
Average electronic energy is the central quantity in conceptual chemical reactivity theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1961-2
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- Publication type:
- Article
Charge transfer and chemical potential in 1,3-dipolar cycloadditions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1924-7
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- Publication type:
- Article
Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 11, p. 852, doi. 10.1002/qua.25081
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- Publication type:
- Article
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1905-x
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- Publication type:
- Article
Using the general-purpose reactivity indicator: challenging examples.
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- Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2910-7
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- Publication type:
- Article
Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1726-3
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- Publication type:
- Article
Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling.
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- Journal of Computational Chemistry, 2014, v. 35, n. 21, p. 1545, doi. 10.1002/jcc.23652
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- Publication type:
- Article
Efficient parameterization of torsional terms for force fields.
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- Journal of Computational Chemistry, 2014, v. 35, n. 19, p. 1438, doi. 10.1002/jcc.23636
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- Publication type:
- Article
Richard Bader (1931-2012).
- Published in:
- Angewandte Chemie, 2012, v. 124, n. 19, p. 4599, doi. 10.1002/ange.201201794
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- Publication type:
- Article
Richard Bader (1931-2012).
- Published in:
- Angewandte Chemie International Edition, 2012, v. 51, n. 19, p. 4521, doi. 10.1002/anie.201201794
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- Publication type:
- Article
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3485, doi. 10.1002/jcc.21933
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- Publication type:
- Article
Empirical prediction of protein p K<sub>a</sub>values with residue mutation.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2140, doi. 10.1002/jcc.21796
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- Publication type:
- Article
A parameterized, continuum electrostatic model for predicting protein p K.
- Published in:
- Proteins, 2011, v. 79, n. 7, p. 2044, doi. 10.1002/prot.23019
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- Publication type:
- Article