Related references
Note: Only part of the references are listed.New Idea for Narrowing an Energy Gap by Selective Perturbation of One Frontier Molecular Orbital
Kazuo Tanaka et al.
CHEMISTRY LETTERS (2021)
Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO-LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal
M. Buvaneswari et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids
John A. Agwupuye et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Carbon Tunneling in the Automerization of Cyclo[18]carbon
Ashim Nandi et al.
CHEMISTRY-A EUROPEAN JOURNAL (2020)
Stability of Hierarchically Formed Titanium(IV) Tris(catecholate ester) Helicates with Cyclohexyl Substituents in DMSO
Marcel Schlottmann et al.
INORGANIC CHEMISTRY (2020)
Solvent-free mechanochemical synthesis, hirshfeld surface analysis, crystal structure, spectroscopic characterization and NBO analysis of Bis(ammonium) Bis((4-methoxyphenyl) phosphonodithioato)-nickel (II) dihydrate with DFT studies
Tomilola J. Ajayi et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Substituent effects on stability, MEP, NBO analysis, and reactivity of 2,2,9,9-tetrahalosilacyclonona-3,5,7-trienylidenes, at density functional theory
Maryam Koohi et al.
MONATSHEFTE FUR CHEMIE (2020)
Conceptual density functional theory: status, prospects, issues
Paul Geerlings et al.
THEORETICAL CHEMISTRY ACCOUNTS (2020)
Recent Advances in the Total Synthesis of Natural Products Containing Eight-Membered Carbocycles (2009-2019)
Ya-Jian Hu et al.
CHEMICAL REVIEWS (2020)
Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation
Mohammad Usman et al.
CRYSTALS (2020)
Pseudorotaion in cyclooctane, using spherical conformational landscape model
Nader Sakhaee et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)
Metal-free late-stage C(sp2)-H functionalization of N-aryl amines with various sodium salts
Chandrashekar Mudithanapelli et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2020)
Effects of the N, O, and S heteroatoms on the adsorption and desorption of asphaltenes on silica surface: A molecular dynamics simulation
Yun Bai et al.
FUEL (2019)
Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function
Nicholas Dimakis et al.
MOLECULES (2019)
Facile Synthesis of Hierarchically Porous N/P Codoped Carbon with Simultaneously High-Level Heteroatom-Doping and Moderate Porosity for High-Performance Supercapacitor Electrodes
Ying Zhang et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)
PIFA-Promoted, Solvent-Controlled Selective Functionalization of C(sp2)-H or C(sp3)-H: Nitration via C-N Bond Cleavage of CH3NO2, Cyanation, or Oxygenation in Water
Chandrashekar Mudithanapelli et al.
ORGANIC LETTERS (2019)
Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling
Glib V. Baryshnikov et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Direct Synthesis of Cycloalkanes from Diols and Secondary Alcohols or Ketones Using a Homogeneous Manganese Catalyst
Akash Kaithal et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system
Rituparna Bhattacharjee et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
Bin Wang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione
P. Krishna Murthy et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Three-dimensional sulphur/nitrogen co-doped reduced graphene oxide as high-performance supercapacitor binder-free electrodes
Jinghao Huo et al.
APPLIED SURFACE SCIENCE (2018)
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative
P. Vennila et al.
JOURNAL OF MOLECULAR STRUCTURE (2018)
Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin
Juan Frau et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)
Adaptive responses of sterically confined intramolecular chalcogen bonds
Karuthapandi Selvakumar et al.
CHEMICAL SCIENCE (2018)
Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis
Jesus Jara-Cortes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Facile and controllable synthesis of N/P co-doped graphene for high-performance supercapacitors
Kaisheng Xia et al.
JOURNAL OF POWER SOURCES (2017)
Hybrid Light-Matter States in a Molecular and Material Science Perspective
Thomas W. Ebbesen
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Metal-free tandem oxidative C(sp3)-H bond functionalization of alkanes and dearomatization of N-phenyl-cinnamamides: access to alkylated 1-azaspiro[4.5]decanes
Honglin Zhang et al.
CHEMICAL COMMUNICATIONS (2016)
The Halogen Bond
Gabriella Cavallo et al.
CHEMICAL REVIEWS (2016)
A new default restraint library for the protein backbone inPhenix Phenix: a conformation-dependent geometry goes mainstream
Nigel W. Moriarty et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2016)
Optimization of constrained density functional theory
David D. O'Regan et al.
PHYSICAL REVIEW B (2016)
Dibromoindium(III) cations as a π-Lewis acid: characterization of [IPr•InBr2][SbF6] and its catalytic activity towards alkynes and alkenes
Bastien Michelet et al.
CHEMICAL COMMUNICATIONS (2015)
High-Level Doping of Nitrogen, Phosphorus, and Sulfur into Activated Carbon Monoliths and Their Electrochemical Capacitances
George Hasegawa et al.
CHEMISTRY OF MATERIALS (2015)
DFT studies on vibrational spectra, HOMO-LUMO, NBO and thermodynamic function analysis of cyanuric fluoride
M. Prabhaharan et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)
Electron density Laplacian and halogen bonds
Vincent Tognetti et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
NBO 6.0: Natural bond orbital analysis program
Eric D. Glendening et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
Tian Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD
Tian Lu et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2012)
Meaning and Functional Form of the Electron Localization Function
Lu Tian et al.
ACTA PHYSICO-CHIMICA SINICA (2011)
An Unusual Peroxide-Mediated Amination of Cycloalkanes with Nitroarenes
Guojun Deng et al.
ADVANCED SYNTHESIS & CATALYSIS (2009)
Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions.: A theoretical study
Luis R. Domingo et al.
JOURNAL OF ORGANIC CHEMISTRY (2008)
Temperature-dependent conformational analysis of cyclononane: An ab initio study
Mauro L. Franco et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Charge-shift bonding - A class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach
S Shaik et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules
P Carbonniere et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)