Paolo Lazzeretti
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Paolo Lazzeretti's Degrees
- PhD Economics University of Florence
- Masters Economics University of Florence
- Bachelors Economics University of Florence
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(Suggest an Edit or Addition)Paolo Lazzeretti's Published Works
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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
- Assessment of aromaticity via molecular response properties (2004) (310)
- Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density (1994) (234)
- IGLO STUDY OF BENZENE AND SOME OF ITS ISOMERS AND RELATED MOLECULES. SEARCH FOR EVIDENCE OF THE RING CURRENT MODEL (1994) (167)
- On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density (1994) (146)
- Electric and magnetic properties of the aromatic sixty-carbon cage (1990) (139)
- Molecular magnetic properties within continuous transformations of origin of the current density (1995) (102)
- Structure and properties of C70 (1991) (102)
- Theoretical determination of the magnetic properties of HCl, H2S, PH3, and SiH4 molecules (1980) (99)
- Six questions on topology in theoretical chemistry (2015) (81)
- Relative Weights of σ and π Ring Currents in a Few Simple Monocycles. (2010) (73)
- Are ring currents still useful to rationalize the benzene proton magnetic shielding? (2004) (71)
- On the theoretical determination of molecular first hyperpolarizability (1981) (67)
- ON THE CALCULATION OF PARITY-VIOLATING ENERGIES IN HYDROGEN PEROXIDE AND HYDROGEN DISULPHIDE MOLECULES WITHIN THE RANDOM-PHASE APPROXIMATION (1997) (65)
- Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs (1994) (63)
- Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators (2005) (57)
- Ring Current Model and Anisotropic Magnetic Response of Cyclopropane. (2010) (55)
- Current Density Maps, Magnetizability, and Nuclear Magnetic Shielding Tensors for Anthracene, Phenanthrene, and Triphenylene (1999) (54)
- Theoretical studies of the benzene molecule: Magnetic susceptibility and nuclear shielding constants (1981) (54)
- Calculations of the force field of the methane molecule (1987) (53)
- Magnetic properties of C60 and C70 (1991) (53)
- The effects of rotation and vibration on the carbon-13 shielding, magnetizabilities and geometrical parameters of some methane isotopomers (1988) (52)
- Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings. (2011) (51)
- Coupled Hartree–Fock calculations of origin‐independent magnetic properties of benzene molecule (1995) (50)
- Perturbed Hartree–Fock calculations: Electric and magnetic properties of water in static fields (1978) (49)
- Assessment of σ-Diatropicity of the Cyclopropane Molecule (2007) (49)
- Abinitio calculations of 29Si NMR chemical shifts for some gas phase and solid state silicon fluorides and oxides (1986) (49)
- On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria (2010) (48)
- Connection between the nuclear electric shielding tensor and the infrared intensity (1984) (48)
- Calculation of nuclear spin–spin coupling constants in methanol molecule (1979) (46)
- Calculation of NMR parameters for bridging oxygens in H3T—O—T′H3 linkages (T, T′=Al, Si, P), for oxygen in SiH3O−, SiH3OH and SiH3OMg+ and for bridging fluorine in H3SiFSiH3+ (1988) (44)
- An interpretation of 1H and 13C chemical shifts in substituted benzenes on the basis of M.O. charge densities (1971) (44)
- Ab initio calculations of atomic polar and axial tensors for HR, H sub 2 O, NH sub 3 , and CH sub 4 (1990) (44)
- Ring-current signatures in shielding-density maps (2005) (44)
- Topology of magnetic-field-induced current-density field in diatropic monocyclic molecules (2006) (43)
- Electromagnetic nuclear shielding tensors and their relation to other second‐order properties: A study of the ammonia molecule (1987) (43)
- Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. (2008) (41)
- Coupled Hartree-Fock calculations of magnetic properties of the benzene molecule: estimate of the hartree-fock limit for magnetic susceptibilities and (1991) (40)
- Calculations of magnetic susceptibility of polyatomic molecules (1977) (40)
- Inconsistency of the ring-current model for the cyclopropenyl cation (1981) (39)
- Nuclear spin-spin coupling density functions and the Fermi hole (2003) (39)
- Ring-current models from the differential Biot-Savart law. (2004) (38)
- Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach (2003) (38)
- Parity-violating contributions to nuclear magnetic shielding (2003) (38)
- Nuclear spin-spin coupling density in molecules (2003) (37)
- Anisotropy of the nuclear spin–spin coupling tensor in water, ammonia, and methane molecules (1982) (37)
- On the stabilization of natural L-enantiomers of α-amino acids via parity-violating effects (1998) (37)
- Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules (1986) (37)
- Theoretical studies on the benzene molecule. II. Criticism of the ring current model (1982) (36)
- Polygonal current model: an effective quantifier of aromaticity on the magnetic criterion. (2013) (36)
- Theoretical results which strengthen the hypothesis of electroweak bioenantioselection (1999) (36)
- Electric and Magnetic Properties of Molecules (2003) (36)
- Correlation between the out-of-plane components of magnetizability and central magnetic shielding in unsaturated cyclic molecules. (2011) (35)
- Vicinal proton-proton coupling constants (1989) (35)
- Magnetizability and carbon-13 shielding surfaces for the methane molecule (1987) (34)
- Calculations of proton magnetic shielding constants in polyatomic molecules (1978) (32)
- The leap-frog effect of ring currents in benzene. (2002) (31)
- Molecular magnetic properties via formal annihilation of paramagnetic contribution to electronic current density (1996) (31)
- Current density tensors. (2018) (31)
- Magnetic criteria for aromaticity (1975) (31)
- Understanding proton magnetic shielding in the benzene molecule (2004) (30)
- Ab initio calculations of oxygen nuclear quadrupole coupling constants and oxygen and silicon NMR shielding constants in molecules containing SiO bonds (1987) (30)
- Vibration-rotation effects on the polarizabilities of CH4 and CD4 calculated from an ab initio polarizability surface (1988) (29)
- Molecular response to a time-independent non-uniform magnetic-field (2004) (29)
- Theoretical Determination of Paramagnetic Susceptibilities From Nuclear Electromagnetic Shieldings (1991) (28)
- Parity-violation effect on vibrational spectra (2003) (28)
- Magnetic properties of a molecule in non-uniform magnetic field (1993) (28)
- Theoretical determination of parity-violating vibrational frequency differences between the enantiomers of the CHFClBr molecule (2000) (27)
- Understanding parity violation in molecular systems. (2001) (27)
- NMR chemical shifts of CX and XCY molecules (X, Y = O, S, Se, Te): A comparison of coupled Hartree-Fock, semi-empirical rex and experimental results (1988) (27)
- Magnetic dipole transition moments and rotational strengths of vibrational transitions: an alternative formalism (1986) (27)
- Ring Currents and Magnetic Properties of s-Indacene, an Archetypal Paratropic, Non-Antiaromatic Molecule (2002) (27)
- Calculations of the magnetic shielding constants of heavy nuclei in polyatomic molecules (1977) (26)
- Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene (2009) (26)
- General Connections Among Nuclear Electromagnetic Shieldings and Polarizabilities (2007) (26)
- Anisotropic dispersion forces in methane mixtures (1989) (26)
- Quantum mechanical approach to IR intensities via nuclear electric shielding tensors. I. Water (1985) (26)
- Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules. II. Application to two‐heavy atom molecules (1986) (25)
- Theory of nuclear electric shielding in molecules (1981) (25)
- Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron countsPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003. (2004) (25)
- Calculation of the structure, vibrational spectra, and polarizability of boroxine, H3B3O3, a model for boroxol rings in vitreous B2O3 (1990) (25)
- Coupled Hartree-Fock calculations of nuclear magnetic resonance carbon-carbon coupling constants in substituted benzenes (1976) (24)
- Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule (2005) (24)
- Parity Violation Energy Of Biomolecules – I: Polypeptides (2005) (24)
- Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory. (2007) (24)
- Topological models of magnetic field induced current density field in small molecules (2009) (24)
- Coupled and uncoupled Hartree-Fock calculations of ring currents and proton chemical shifts: the aromatic character of five-membered heterocycles (1973) (23)
- Equation-of-motion approach to frequency-dependent nuclear electric shielding tensors in the HF molecule (1983) (23)
- The 1H NMR spectra of quinoline, quinoline N‐oxide, the quinolinium ion and of their monomethyl derivatives (1975) (23)
- Magnetic-field induced electronic anapoles in small molecules (2011) (23)
- Ring current models for acetylene and ethylene molecules (2009) (23)
- Coupled Hartree-Fock calculations of the electric dipole polarizability and first hyperpolarizability of some “inorganic benzenes” (1991) (23)
- Calculations of electric dipole polarizabilities of polyatomic molecules (1976) (22)
- Semi-empirical calculations of the magnetic properties of condensed hydrocarbons. Part 2 (1972) (22)
- Calculation of paramagnetic susceptibilities using electronic atomic axial tensors (or nuclear shielding tensors) and the distributed origin gauge: Ethylene oxide (1989) (22)
- Methods of continuous translation of the origin of the current density revisited (2012) (22)
- Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT (1989) (22)
- Geometric approximation to nuclear spin–spin coupling constants in the water molecule (1979) (21)
- Calculations of nuclear electric shielding in molecules (1980) (21)
- Magnetic response of dithiin molecules: is there anti-aromaticity in nature? (2003) (20)
- The theory of sternheimer shielding in molecules in external fields (1989) (20)
- Charge density and NMR parameters. Aliphatic derivatives (1971) (20)
- Response tensors for chiral discrimination in NMR spectroscopy (2008) (20)
- Effects of a static electric field on molecular magnetic properties: an approach using continuous transformation of origin of current density (1996) (20)
- Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy: Theoretical study of (Ra)‐1,3‐dimethylallene, (2R)‐2‐methyloxirane, and (2R)‐N‐methyloxaziridine (2007) (20)
- Polarization propagator approach to the dynamic nuclear electric shielding in LiH molecule (1983) (20)
- Bond length dependence of first hyperpolarisabilities in HF and HCl molecules (1981) (20)
- Nuclear magnetic shielding in cyclopropane and cyclopropenyl cation (1983) (20)
- Spatial ring current model of the [2.2]paracyclophane molecule. (2007) (19)
- Ring current model of the naphthalene molecule (1997) (19)
- Coupled Hartree-Fock calculations of atomic polar tensors and the dipole polarisability of the benzene molecule (1990) (19)
- Anisotropy of the nuclear spin coupling in PH−2, PH3, and PH+4 molecules (1982) (19)
- Random phase approximation calculations of K-edge rotational strengths of chiral molecules: propylene oxide (1994) (19)
- Stagnation graphs and topological models of magnetic-field induced electron current density for some small molecules in connection with their magnetic symmetry (2011) (19)
- On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide (2002) (19)
- Electronic current density induced by nuclear magnetic dipoles (1994) (18)
- On the determination of the diagonal components of the optical activity tensor in chiral molecules. (2014) (18)
- Calculation of the fourth-rank molecular hypermagnetizability of some small molecules. (2004) (18)
- Magnetizabilities of diatomic and linear triatomic molecules in a time-independent nonuniform magnetic field. (2014) (18)
- On the CH bond dipole moment in alkanes (1987) (18)
- Induced orbital paramagnetism and paratropism in closed-shell molecules. (2009) (18)
- Dipole moments and polarizabilities of some substituted pyridine-1-oxides for optoelectronics (1992) (17)
- Chiral discrimination in NMR spectroscopy: computation of the relevant molecular pseudoscalars† (2015) (17)
- Calculation of dipole-shielding polarizabilities (sigma(alphabetagamma)I): the influence of uniform electric field effects on the shielding of backbone nuclei in proteins. (2003) (17)
- Topology of magnetic-field induced electron current density in the cubane molecule. (2008) (17)
- Parity violation energy of biomolecules – II: DNA (2005) (17)
- On the existence of a natural common gauge-origin for the calculation of magnetic properties of atoms and molecules via gaugeless basis sets. (2012) (17)
- On the “sagging pattern” of29 Si NMR shieldings in the series SiHaFb, a+b = 4 (1986) (16)
- Magnetic properties and induced current density in acetylene (1984) (16)
- Resolution of alkane molecular polarizabilities into atomic terms (1998) (16)
- The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C*–CO bending mode (2004) (16)
- Invariance of molecular response properties under a coordinate translation (2014) (16)
- Magnetic properties of C60 calculated by continuous transformation of the origin of the current density (1997) (15)
- Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields (1994) (15)
- Uncoupled Hartree-Fock perturbation theory for the density matrix: the second-order properties of conjugated molecules (1974) (15)
- Anisotropic nuclear magnetic shielding in footballene (C60) (1991) (15)
- Bond length dependence of the electric properties of lithium hydride (1982) (15)
- Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules (2016) (15)
- Coupled Hartree–Fock calculations of 31P NMR shieldings in phosphorous fluorides and PO3−4 (1987) (15)
- The validity of Musher's model for the magnetic properties of aromatic molecules (1983) (15)
- Calculation of the diamagnetic spin‐orbit contribution to the nuclear spin–spin coupling tensors in the water molecule (1983) (15)
- Uncoupled Hartree-Fock calculation of ring currents in substituted benzenes (1971) (15)
- Resolution of molecular polarizability into atomic terms (1984) (15)
- The gradient of a molecular wavefunction and its relation to the nuclear electric shielding (1985) (15)
- Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. I. Di-hydro-pyrrolo-pyrrole isomers (2003) (14)
- Ab initio coupled Hartree-Fock calculation of the phosphorus-31 NMR shielding constants in phosphorus molecules (P4 and P2) and phosphorous nitride (PN) (1987) (14)
- Theory of magnetic susceptibility in terms of atomic quantities (1986) (14)
- Critique of the multipath model for 1J(C,C) nuclear spin-spin coupling via electron current induced by 13C nuclear magnetic dipoles. (2006) (14)
- Electromagnetic moments and fields induced by nuclear spin, vibrational electric and magnetic field at the nuclei, and nuclear electromagnetic couplings in molecules (1989) (14)
- Singularities of magnetic‐field induced electron current density: A study of the ethylene molecule (1984) (14)
- From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures. (2006) (14)
- Interpretation of vicinal spin–spin coupling constants in ethane via the current-density induced by nuclear magnetic dipoles (2005) (14)
- Chiral discrimination in nuclear magnetic resonance spectroscopy (2017) (14)
- Ab initio calculation of nuclear quadrupole coupling constants and NMR shieldings in SiF4 and BF3 (1986) (14)
- Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system (2006) (14)
- Chiral discrimination via nuclear magnetic resonance spectroscopy (2013) (13)
- Magnetotropicity of phosphole and its arsenic analogue (2007) (13)
- Theoretical estimates of the anapole magnetizabilities of C₄H₄X₂ cyclic molecules for X=O, S, Se, and Te. (2014) (13)
- Spatial ring current model for the prismane molecule. (2008) (13)
- The nuclear electromagnetic shielding approach to IR and VCD intensities: a theoretical study of ethylene oxide and cyclopropane (1988) (13)
- Theoretical determination of magnetic properties of planar benzene isomers (2002) (13)
- A proof of pitzer's theorem for abelian groups and its application to two-electron integral transformation (1980) (13)
- Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane (1995) (13)
- Rototranslational and Virial Sum Rules for Geometrical Derivatives of Second-Order Properties and Nuclear Electric Hypershieldings (1995) (13)
- Energetic stabilization of d-camphor via weak neutral currents. (1999) (13)
- On the use of symmetry in first‐order perturbed HF theory. II (1979) (13)
- Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations (1993) (13)
- Resolution of molecular polarizabilities of CH3–X and CH3–CH2–X derivatives into atomic terms (2001) (12)
- Topological definition of ring currents. (2016) (12)
- The ring-current model of the paratropic pentalene molecule (2005) (12)
- Nuclear Magnetoelectric Shieldings for Chiral Discrimination in NMR Spectroscopy. Theoretical Study of (Ra)-1,3-Dimethylallene, (2R)-2-Methyloxirane, and (2R)-N-Methyloxaziridine Molecules. (2007) (12)
- Variable temperature n.m.r. behaviour of 1,5-benzodiazepinones and 1,5-benzodiazepinthiones (1976) (12)
- Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan isomers. (2004) (12)
- Delocalized currents without a ring of bonded atoms: strong delocalized electron currents induced by magnetic fields in noncyclic molecules. (2014) (12)
- Carbon-proton and proton-proton spin-spin coupling surfaces for the methane molecule (1989) (12)
- Calculation of Infrared and Vibrational Circular-dichroism Intensities Via Nuclear Electromagnetic Shieldings (1993) (12)
- Ab initio coupled Hartree-Fock calculation of the 29Si NMR shielding constants in SiH4, Si2H6, Si2H4 and H2SiO (1986) (12)
- Calculation of 33S NMR chemical shieldings for the polysulfur ions S22−, S42+, and S42− and for S2−, H2S, HS−, SO2, and SO42− (1987) (11)
- Ab initio calculation of the 31P NMR shielding tensor for the series POaFb−(2a+b−5), a+b=4 and for HPO42− (1987) (11)
- Why downfield proton chemical shifts are not reliable aromaticity indicators. (2005) (11)
- The ring current model of the pentaprismane molecule (2011) (11)
- Effects of strong magnetic fields on the electron distribution and magnetisability of rare gas atoms (2004) (11)
- Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene (2005) (11)
- Magnetotropicity of five-membered heterocyclic molecules (2007) (11)
- Theory of the carbon-13 proton spin-spin coupling and the proton shielding surfaces of the methane molecule (1987) (11)
- Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2,F2,H2C2,H2CO,NH3, HCN, and HNC (2000) (11)
- Parity violation energies of C4H4X2 molecules for X = O, S, Se, Te and Po † (2013) (11)
- Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules (1993) (11)
- Gauge invariance and origin independence of electronic charge density and current density induced by optical fields. (2018) (11)
- Gauge invariance of the nuclear spin/electron orbit interaction and NMR spectral parameters. (2012) (11)
- Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study (2012) (11)
- Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation. (2004) (11)
- Ab initio calculation of B and O nuclear quadrupole coupling constants and NMR shielding constants in molecular models for B2O3 glass (1988) (11)
- Polygonal current models for polycyclic aromatic hydrocarbons and graphene sheets of various shapes (2018) (10)
- The abstract GPT and GCPT groups of discrete C,P and T symmetries (2017) (10)
- Two methods of computing molecular dipole and quadrupole derivatives (1988) (10)
- Theoretical determination of the nuclear spin–spin coupling tensors in NH−2, NH+4, BH−4 molecular ions (1982) (10)
- NMR study of tautomerism in substituted 2-chlorobenzimidazoles. (1971) (10)
- Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules (2006) (10)
- Parity violation energy of 5-pyrimidyl alkanol, a chiral autocatalytic molecule (2007) (10)
- Nonlinear response of the benzene molecule to strong magnetic fields. (2005) (10)
- Frequency-dependent current density tensors as density functions of dynamic polarizabilities. (2019) (10)
- Coupled Hartree–Fock study of nuclear electric shielding in SF6 molecule (1983) (10)
- Calculations of electric dipole hyperpolarizability of polyatomic molecules (1976) (10)
- Substituent effect on the 1H NMR Spectra of trans aryl methyl oxiranes and arylpropenes (1973) (9)
- Chapter 29 – On the Stabilization of Natural l-α-Amino Acids and d-Sugars via Parity-Violating Effects (1999) (9)
- Calculations of vertical ionization potentials of CF4 and SiF4 by the green-function method (1976) (9)
- Sum rules related to third-order properties: a numerical check (2003) (9)
- First‐order polarization propagator approach to nuclear spin–spin coupling tensors in SiH4 and AlH−4 (1984) (9)
- Theory of the proton-proton spin-spin coupling surface of the methane molecule (1986) (9)
- Near equivalence of axial and equatorial 19F NMR chemical shifts and NQR coupling constants in PF5 (1986) (9)
- Ab initio calculation of 77Se NMR shielding constants in H2Se and SeF6 and other second-order properties of H2Se (1988) (9)
- Chapter 7 - Electronic Current Densities Induced by Magnetic Fields and Nuclear Magnetic Dipoles: Theory and Computation of NMR Spectral Parameters (2013) (9)
- Paramagnetic vortices and proton magnetic shielding in aromatic molecules (1982) (8)
- Conditions for invariance of molecular magnetic properties in Landau gauge transformations (1995) (8)
- Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments (1991) (8)
- Semi-empirical MO calculations of nuclear spin coupling constants (1975) (8)
- Critical examination of the 1H NMR spectra of aryl epoxides (1973) (8)
- Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle. (2017) (8)
- Random phase approximation calculations of vibrational circular dichroism: trans-2,3-dideuteriooxirane (1989) (8)
- The fast CI method for second-order properties (1979) (8)
- On the use of symmetry in first‐order perturbed Hartree–Fock theory (1978) (8)
- Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy (2011) (7)
- Diatropicity of tetraazanaphthalenes (2006) (7)
- Sum rules for invariance of the fourth-rank hypermagnetisability in a gauge translation (2005) (7)
- Electric field gradient effects on nuclear magnetic shieldings (2003) (7)
- LONGITUDINAL VECTOR POTENTIALS FOR MOLECULAR MAGNETIC PROPERTIES (1995) (7)
- Calculation of Hypershielding Contribution to Isotropic Nitrogen Shielding in Strong Magnetic Fields. (2009) (7)
- Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field. (2007) (7)
- Rototranslational sum rules for geometrical derivatives of expectation values (1989) (7)
- Structure, magnetizability, and nuclear magnetic shielding tensors of bis‐heteropentalenes. IV. Dihydrophospholophosphole isomers (2006) (7)
- Momentum theorems for electrons in the presence of monochromatic radiation and intramolecular perturbations (1987) (7)
- Further comments on ring currents in five-membered heterocyclic molecules (1974) (7)
- Forces on the Nuclei of a Molecule in Optical Fields (2006) (7)
- Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules (2002) (6)
- The zero point vibrational contribution to the 13C–H spin–spin coupling constant in methane. An ab initio result (1986) (6)
- Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules (2021) (6)
- Calculation of dynamic electric dipole polarizability, nuclear electric shieldings, and their Cauchy moments in benzene (1993) (6)
- Resolution of molecular magnetic susceptibility into atomic terms (1985) (6)
- Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methods. (2010) (6)
- The proton spin–spin coupling surface in methane. A test of the J(H,H)=(γH/γD)J(H,D) rule for geminal protons (1985) (6)
- Erratum to: Methods of continuous translation of the origin of the current density revisited (2013) (6)
- Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields? (2009) (6)
- Uncoupled and coupled Hartree–Fock calculations of dipole polarizabilities of condensed hydrocarbons (1974) (6)
- Thomas–Reiche–Kuhn populations in alkanes (1999) (6)
- Analytic geometrical derivatives of second-order molecular properties from perturbation theory (1987) (5)
- Proton chemical shift-charge density correlations for positions in substituted benzenes. (1970) (5)
- Ab initio coupled Hartree–Fock calculation of the 19F and 33S NMR parameters of SF4 (1988) (5)
- Geometry distortion of the benzene molecule in a strong magnetic field (2011) (5)
- Assessment of the performance of DFT functionals in the fulfillment of off-diagonal hypervirial relationships. (2021) (5)
- THEORETICAL DETERMINATION OF THE ELECTRIC DIPOLE AND QUADRUPOLE RESPONSE PROPERTIES OF C60 (1992) (5)
- On the track of absolute enantioselective catalysis (2008) (5)
- Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study. (2019) (5)
- On the Traces of Absolute Enantioselective Synthesis (2008) (5)
- Continuity equations for electron charge densities and current densities induced in molecules by electric and magnetic fields. (2019) (5)
- On the origin independence of the Verdet tensor† (2013) (5)
- 1 H nuclear magnetic resonance spectra of the imidazo[2,1-b]thiazole system (1973) (5)
- Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy (2011) (5)
- Aromaticity of α-Oligothiophenes and Equivalent Oligothienoacenes. (2009) (4)
- Electric Field Gradient Effects on Magnetic Susceptibility (2004) (4)
- Thomas–Reiche–Khun populations in X–CH3 and X–C2H5 series of molecules (2000) (4)
- ERRATUM: Theory of nuclear electric shielding in molecules (1982) (4)
- Origin independent current density vector fields induced by time-dependent magnetic field. I. The LiH molecule. (2022) (4)
- On the stabilization of natural L-alpha-amino acids and D-sugars via parity-violating effects (1999) (4)
- Dynamic toroidizability as ubiquitous property of atoms and molecules in optical electric fields. (2022) (4)
- Electromagnetic moments and fields induced by nuclear vibrational motion in molecules (1991) (4)
- Localized second-order electric properties in water, ammonia and methane (1984) (4)
- On the definition of molecular dynamic magnetizability (2015) (4)
- Molecular Magnetic Properties (2002) (3)
- Stagnation graphs and separatrices of local bifurcations in velocity and current density planar vector fields (2019) (3)
- Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations (2016) (3)
- Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density (2007) (3)
- Dependence of geminal1H−1H and31P−1H spin-spin coupling constants on the specific intramolecular C−H...X interaction (1997) (3)
- Unified Approach to Intensities in Vibrational Spectroscopies VIA Dynamic Electromagnetic Shieldings at the Nuclei of a Molecule (2004) (3)
- Calculation of third-rank molecular hypermagnetizabilities by continuous transformation of the origin of the current density (2002) (3)
- Static and optical anapole magnetizabilities and polarizabilities. (2020) (3)
- Theoretical Prediction of the Optical Rotation of Chiral Molecules in Ordered Media: A Computational Study of (R a )-1,3-Dimethylallene, (2R)-2-Methyloxirane, and (2R)-N-Methyloxaziridine (2015) (3)
- Electronic Current Densities Induced by Magnetic Fields and Nuclear Magnetic Dipoles (2013) (3)
- Magnetic Field-Induced Alignment of Molecular Rotor-Shaped Cyclophanes (2010) (3)
- Some mathematical properties of gauge transformations with respect to the Coulomb gauge: Variational analysis of an energy functional (2000) (2)
- Electronic structure of the ground and excited states of beta-carboline. (2008) (2)
- Theoretical determination of the magnetic properties of 2-pyrone and 4-pyrone, and o-benzoquinone and p-benzoquinone (2003) (2)
- Use of Symmetry in Coupled Hartree-Fock Calculations of Non-linear Response Tensors in Molecules (1993) (2)
- Ab initio study of a 32-boron cluster: B32H322− (1988) (2)
- Structure and protonation study of the imidazo [1,2‐a]‐pyrimidine system in 1H nuclear magnetic resonance (1975) (2)
- CALCULATION OF MAGNETIC PROPERTIES OF HF, H2O, NH3, AND CH4 MOLECULES USING A LONGITUDINAL GAUGE FOR THE VECTOR POTENTIAL (1998) (2)
- Orbital hybridization and proton chemical shifts in substituted methanes (1972) (2)
- Electronic Currents and Anapolar Response Induced in Molecules by Monochromatic Light (2021) (2)
- Anapolar interaction of aminoacids and sugars in nonuniform magnetic fields (2018) (2)
- Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules (2021) (2)
- Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power. (2008) (2)
- Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide (1993) (2)
- Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules. (2008) (2)
- Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field (1996) (2)
- Paramagnetic contributions to the NMR shielding constants of 1H and 17O in water by triple perturbation theory (1978) (2)
- Rototranslational sum rules for static and dynamic polarisabilities (2005) (1)
- Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+ (1993) (1)
- Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules (2004) (1)
- CALCULATION OF NUCLEAR SPIN‐SPIN COUPLING CONSTANTS IN METHANOL MOLECULE (1980) (1)
- On the Chan-Das gauge for the calculation of molecular magnetizabilities. (2012) (1)
- Shielding in Small Molecules (2007) (1)
- Nuclear electromagnetic shieldings via charge and current density functions (2002) (1)
- Proton chemical shift-charge density correlations in substituted alkyl derivatives. (1969) (1)
- An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules (2002) (1)
- Aromaticity: Quo Vadis (2023) (1)
- THEORETICAL STUDIES ON THE BENZENE MOLECULE: MAGNETIC SUSCEPTIBILITY AND NUCLEAR SHIELDING CONSTANTS (1982) (1)
- The intermolecular electrostatic and magnetic effects of the carbonyl group on the shielding constant of proton (1973) (1)
- Origin-Independent Densities of Static and Dynamic Molecular Polarizabilities (2021) (1)
- Assessment of sigma-diatropicity of the cyclopropane molecule. (2007) (1)
- Cubic magnetic response of diamagnetic molecules via third-order electronic current density. (2020) (1)
- Localization and Reversal of Paratropic Ring Currents in Molecules with Formal Antiaromatic Electron Counts (2004) (1)
- Coupled Hartree‐Fock electric polarizabilities of second‐row fluorides (2008) (0)
- Chapter 5 Molecular Magnetic Properties (2003) (0)
- Fock similarity transformation of the electronic Hamiltonian. (2022) (0)
- Aromaticity of alpha-Oligothiophenes and EquivalentOligothienoacenes (2009) (0)
- Nuclear electric shielding and its connections with other second-order properties (1985) (0)
- (1)H NUCLEAR MAGNETIC RESONANCE SPECTRA OF THE IMIDAZO(2,1-B)THIAZOLE SYSTEM (1974) (0)
- Paramagnetic vortices, proton magnetic shieldingin aromatic molecules (1982) (0)
- Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: HCN, and HNC (2000) (0)
- Theoretical determination of parity-violating frequency differencesbetween the enantiomers of the CHFClBr molecule (2000) (0)
- Near Equivalence of Axial and Equatorial 19F NMR Chemical Shifts and NQR Coupling Constants in Phosphorus Pentafluoride (1987) (0)
- Calculation of vertical ionization potentials of CF_4 and SiF_4 by the Green-Function method (1976) (0)
- QUANTUM-MECHANICAL VIRIAL SUM RULES FOR A MOLECULE IN ELECTRIC AND MAGNETIC FIELDS (1996) (0)
- Correction: Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity. (2020) (0)
- Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity. (2019) (0)
- Semiempirical calculations of nuclear spin-spin coupling constants (1975) (0)
- Proton chemical shift and localization in aliphatic open-chain hydrocarbons (1973) (0)
- Semiempirical computation of magnetic susceptibility and NMR shielding constants of aromatic molecules (1973) (0)
- A PMR investigation of organic cations—II: Mixed p‐tolyl‐thienyl carbonium ions (1972) (0)
- Nuclear electric shielding tensor and its connections with the second-order properties (1984) (0)
- Non physical aspects of the Ring-Current Model (1982) (0)
- Nuclear magnetic shielding density function (1992) (0)
- Theoretical determination of the electric and magnetic properties of fullerenes C_{60} and C_{70}. (1992) (0)
- VICINAL PROTON-PROTON COUPLING-CONSTANTS .4. EFFECT OF INDIVIDUAL SUBSTITUENTS WITH 2ND ROW ALPHA-ATOMS (1994) (0)
- Forces at the nuclei of a molecule in the presence of non-uniform electric field (1997) (0)
- On the axial chirality of leucoindigo. (2023) (0)
- On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities (2023) (0)
- THE THEORY OF VIBRATIONAL CIRCULAR DICHROISM: ALTERNATIVE REPRESENTATIONS OF ATOMIC POLAR AND AXIAL TENSORS (1988) (0)
- Frequency-dependence of the nuclear electric shielding in the HF molecule via equation-of-motion-approaches (1983) (0)
- Calculation of Infrared and Vibrational Circular Dichroism Intensities via Nuclear Electromagnetic Shieldings (1993) (0)
- Assessment of the Performance of DFT Functionals Using Off-Diagonal Hypervirial Relationships (2021) (0)
- Calculation of magnetic properties within thw Landau gauge (1991) (0)
- Ab initio computation of atomic and molecular polarizability (1977) (0)
- Vibrational effects on the polarizabilities, magnetizabilities and carbon-13 shielding constants of the methane isotopomers (1987) (0)
- The CH Bond Dipole Moment in Alkanes. (1987) (0)
- Ab initio Study of a 32-Boron Cluster: B32H2- 32. (1988) (0)
- Spectroscopic investigation of C60 interaction with GaAs, Bi (1992) (0)
- CALCULATIONS OF VIBRATIONAL ROTATIONAL STRENGTHS (1987) (0)
- Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene (1996) (0)
- THEORETICAL DETERMINATION OF THE MAGNETIC PROPERTIES OF HYDROGEN CHLORIDE, HYDROGEN SULFIDE, PHOSPHINE AND SILANE MOLECULES (1980) (0)
- Vibration-rotation effects on the polarizabilities of CH_4 and CD_4 from an ab intio polarizability surface (1988) (0)
- Semiempirical calculations of second-order properties of aromatic molecules (1974) (0)
- Tests of accuracy for computed magnetic properties via off-diagonal hypervirial relations. (2020) (0)
- AN INTERPRETATION OF IR AND VCD INTENSITIES BASED ON NUCLEAR ELECTROMAGNETIC SHIELDINGS (1987) (0)
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