Fernando Bernardi

Fernando Bernardi's AcademicInfluence.com Rankings

Fernando Bernardi

Chemistry

#5040

World Rank

#6144

Historical Rank

Physical Chemistry

#824

World Rank

#880

Historical Rank

Organic Chemistry

#844

World Rank

#945

Historical Rank

chemistry Degrees

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Chemistry

Fernando Bernardi's Degrees

Bachelors Chemistry University of São Paulo

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Fernando Bernardi'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

Potential energy surface crossings in organic photochemistry (1997) (576)
On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1. (2004) (366)
Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization. (2000) (255)
The C 5 H 6 NH 2 + Protonated Shiff Base: An ab Initio Minimal Model for Retinal Photoisomerization (1997) (215)
An MC-SCF Study of the S1 and S2 Photochemical Reactions of Benzene (1993) (187)
Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model (1997) (143)
Ab initio computation of force constants. The second and third period hydrides (1975) (135)
A conical intersection mechanism for the photochemistry of butadiene. A MC-SCF study (1993) (134)
Conical intersections as a mechanistic feature of organic photochemistry (1995) (131)
A Computational Strategy for Organic Photochemistry (2002) (130)
Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian (1992) (128)
A global investigation of excited state surfaces within time-dependent density-functional response theory. (2004) (127)
Photoisomerization Path for a Realistic Retinal Chromophore Model: The Nonatetraeniminium Cation (1998) (120)
The Azulene S1 State Decays via a Conical Intersection: A CASSCF Study with MMVB Dynamics (1996) (119)
MCSCF gradient calculation of transition structures in organic reactions (1984) (116)
What Happens during the Picosecond Lifetime of 2A1 Cyclohexa-1,3-diene? A CAS-SCF Study of the Cyclohexadiene/Hexatriene Photochemical Interconversion (1994) (115)
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization (2004) (114)
Solvent effects on the vibrational activity and photodynamics of the green fluorescent protein chromophore: a quantum-chemical study. (2005) (113)
Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects (1998) (106)
Simulation of MC-SCF results on covalent organic multi-bond reactions: molecular mechanics with valence bond (MM-VB) (1992) (96)
Organic sulfur chemistry : theoretical and experimental advances (1985) (94)
Excited-State Potential Surface Crossings in Acrolein - A Model for Understanding the Photochemistry and Photophysics of Alpha,Beta-Enones (1994) (93)
MC−SCF study of the Diels-Alder reaction between ethylene and butadiene (1988) (91)
The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections (1990) (88)
Irrelevance of d-orbital conjugation. I. .alpha.-Thiocarbanion. Comparative quantum chemical study of the static and dynamic properties and proton affinities of carbanions adjacent to oxygen and to sulfur (1975) (88)
DO PHOTOCHEMICAL RING-OPENINGS OCCUR IN THE SPECTROSCOPIC STATE ? 1B2 PATHWAYS FOR THE CYCLOHEXADIENE/HEXATRIENE PHOTOCHEMICAL INTERCONVERSION (1996) (86)
The retinal chromophore/chloride ion pair: structure of the photoisomerization path and interplay of charge transfer and covalent states. (2005) (86)
An MC-SCF study of the thermal cycloaddition of two ethylenes (1985) (81)
Directional effects of .sigma. conjugation on geometrical isomerism (1977) (78)
Counterion controlled photoisomerization of retinal chromophore models: a computational investigation. (2004) (76)
Importance of nonbonded attraction in the stereochemistry of the SN2' reaction (1975) (75)
A molecular orbital interpretation of the static, dynamic, and chemical properties of CH2X radicals (1976) (73)
Cooperating Rings in cis-Stilbene Lead to an S0/S1 Conical Intersection (1997) (72)
An MC-SCF study of the mechanisms for 1,3-dipolar cycloadditions (1987) (72)
Can Fulvene S1 Decay Be Controlled? A CASSCF Study with MMVB Dynamics (1996) (72)
Molecular "Trigger" for the Radiationless Deactivation of Photoexcited Conjugated Hydrocarbons (1995) (71)
‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene (1995) (67)
Excited‐state reaction pathways for s‐cis buta‐1,3‐diene (1995) (66)
The role of conical intersections and excited state reaction paths in photochemical pericyclic reactions (1997) (65)
Structure, spectroscopy, and spectral tuning of the gas-phase retinal chromophore: the beta-ionone "handle" and alkyl group effect. (2005) (63)
Force Fields for “Ultrafast” Photochemistry: The S2 (1Bu) → S1 (2Ag) → S0 (1Ag) Reaction Path for all-trans-Hexa-1,3,5-triene (1997) (63)
Conical Intersection Mechanism for Photochemical Ring Opening in Benzospiropyran Compounds (1997) (62)
DFT Study of the Olefin Metathesis Catalyzed by Ruthenium Complexes (2003) (61)
Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection (1995) (59)
Excited-state cis-trans isomerization of cis-hexatriene (1994) (59)
Nonbonded attraction in methyl vinyl ether (1976) (58)
The .pi. donating ability of heteroatoms (1977) (56)
Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol (1978) (56)
Mechanism of Carbene Formation from the Excited-States of Diazirine and Diazomethane - An MC-SCF Study (1994) (55)
An MC-SCF Study of the (Photochemical) Paterno-Buchi Reaction (1994) (54)
A theoretical analysis of the factors determining the conformations and stabilities of oxy- and thiocarbanions (1976) (54)
Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons. (2002) (54)
The Thermal Decomposition of 1,2-Dioxetane Revisited (1999) (53)
Reaction path analysis of the "tunable" photoisomerization selectivity of free and locked retinal chromophores. (2002) (52)
MCSCF study of the cycloaddition reaction between ketene and ethylene (1990) (49)
Predicting Forbidden and Allowed Cycloaddition Reactions: Potential Surface Topology and Its Rationalization (1990) (47)
Conformational studies by dynamic NMR. 7. Stereochemical processes in 2,3-dimethylbutane (1977) (45)
Modelling Photochemical Reactivity of Organic Systems — A New Challenge to Quantum Computational Chemistry (1993) (45)
MC-SCF study of the addition reaction of the 1.DELTA.g oxygen molecule to ethene (1990) (45)
A Theoretical Study of Homogeneous Ziegler−Natta Catalysis (1998) (45)
DFT Study of the Reactions between Singlet-Oxygen and a Carotenoid Model (1998) (44)
On the π-Donating Abilities of Sulfur and Oxygen. A Comparative Quantum Chemical Investigation of the Static and Dynamic Properties and Gas Phase Acidities of and (1975) (44)
Pseudopeptide foldamers: the homo-oligomers of pyroglutamic acid. (2002) (44)
The importance of .sigma. conjugative interactions in rotational isomerism (1978) (43)
Parametrization of a Heitler–London valence bond Hamiltonian from complete‐active‐space self‐consistent‐field computations: An application to chemical reactivity (1988) (43)
The Structure of the Nonadiabatic PhotochemicalTrans→CisIsomerization Channel in All-Trans Octatetraene (1996) (42)
Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons (1994) (42)
Product Distribution in the Photolysis of s-cis Butadiene: A Dynamics Simulation (2001) (42)
Mixed state `on the fly' non-adiabatic dynamics: the role of the conical intersection topology (1998) (41)
A new mechanistic scenario for the photochemical transformation of ergosterol: an MC-SCF and MM-VB [molecular mechanics-VB] study (1992) (40)
An MC-SCF study of [1,3] and [1,2] sigmatropic shifts in propene (1984) (39)
Structure of fluoromethyl radicals. Conjugative and inductive effects (1978) (39)
An MC-SCF/MP2 Study of the Photochemistry of 2,3-Diazabicyclo[2.2.1]hept-2-ene: Production and Fate of Diazenyl and Hydrazonyl Biradicals (1998) (39)
Chemiluminescent Decomposition of 1,2-Dioxetanes: An MC-SCF/MP2 Study with VB Analysis (1991) (38)
Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions (1994) (38)
Excited-state singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model. (2003) (37)
A DFT Study of the Simmons−Smith Cyclopropanation Reaction (1997) (36)
A DFT INVESTIGATION OF ETHYLENE DIMERIZATION CATALYZED BY NI(0) COMPLEXES (1998) (35)
The short-chain acroleiniminium and pentadieniminium cations: towards a model for retinal photoisomerization. A CASSCF/PT2 study (1999) (34)
An MCSCF ab initio study of CCl bond cleavage in H3CCl (1989) (34)
Conical Intersection Pathways in the Photocycloaddition of Ethene and Benzene: A CASSCF Study with MMVB Dynamics (1996) (33)
Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene. (1988) (33)
An ab initio investigation into the SN2 reaction: Frontside attack versus backside attack in the reaction of F− with CH3F (1977) (33)
Substituent Effects in Buta-1,3-diene Photochemistry: A CAS-SCF Study of 2,3-Dimethylbutadiene and 2-Cyanobutadiene Excited-State Reaction Paths (1994) (33)
Relaxation Paths and Dynamics of Photoexcited Polyene Chains: Evidence for Creation and Annihilation of Neutral Soliton Pairs (2000) (32)
Minimum energy paths in the excited and ground states of short protonated Schiff bases and of the analogous polyenes (1998) (31)
On the Origin of the Bohlmann Bands (1974) (31)
Bis(oxazoline)titanium Complexes as Chiral Catalysts for Enantioselective Hydrosilylation of Ketones − A Combined Experimental and Theoretical Investigation (2003) (30)
An MC-SCF Study of Styrene Singlet-State Photoisomerization (1995) (30)
D-orbital effects and the structure of the alpha-thiocarbanion (1983) (29)
Mechanism of the Oxadi-π-methane and [1,3]-Acyl Sigmatropic Rearrangements of β,γ-Enones: A Theoretical Study (1996) (28)
Modeling Photochemical [4 + 4] Cycloadditions: Conical Intersections Located with CASSCF for Butadiene + Butadiene (1997) (28)
Can a photochemical reaction be concerted? A theoretical study of the photochemical sigmatropic rearrangement of but-1-ene (1992) (27)
A simple theoretical molecular orbital model for five-membered heterocycles (1976) (27)
DFT Study of the Palladium-Catalyzed Cyclopropanation Reaction (2001) (27)
Quantitative nonempirical estimates of the effects of orbital interactions. Applications to difluoroethylenes (1978) (27)
AB INITIO STUDY OF THE MECHANISM OF THE BINDING OF TRIPLET O2 TO HEMOCYANIN (1996) (26)
A comparative quantum chemical investigation of the bonding in first and second row ylides (1977) (25)
Pseudopeptide Foldamers − The Homo‐Oligomers of Benzyl (4S,5R)‐5‐Methyl‐2‐oxo‐1,3‐oxazolidine‐4‐carboxylate (2003) (25)
The stabilization of .alpha.-substituted oxy- and thiocarbanions (1986) (25)
Benchmarking the Molecular Mechanics-Valence Bond Method: Photophysics of Styrene and Indene (1997) (25)
Conformational studies by dynamic NMR—VI1: Torsional barriers in 5-membered heteroaromatic carbamides and thiocarbamides (1977) (25)
Chemical dynamics of symmetric and asymmetric reaction coordinates (1975) (24)
The stabilization of .alpha.-substituted methyl cations by first- and second-row substituents (1986) (24)
A Correlation between Bond Length and Ionic Bond Order. Application to the Ylide–Ylene Problem (1975) (24)
An ab initio SCF-MO study of the aromaticity of some cyclic compounds (1988) (24)
PHOTOCHEMISTRY OF HIGHLY ALKYLATED DIENES : COMPUTATIONAL EVIDENCE FOR A CONCERTED FORMATION OF BICYCLOBUTANE (1999) (23)
Diabatic surface methods for the study of the reactivity of organic molecules. 1. Cycloaddition of two ethylenes (1986) (22)
Following reaction paths in organic photochemistry: The special role of surface crossings (1995) (22)
Photoisomerization mechanism of 11-cis-locked artificial retinal chromophores: acceleration and primary photoproduct assignment. (2005) (22)
Rates and Equilibria of the Michael-Type Addition of Benzenethiol to 2-Cyclopenten-1-ones. (1999) (22)
Fragment interaction analysis in the framework of ab initio UHF MO computations. I. Conformational preference in the ethyl radical (1982) (21)
Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction (1985) (21)
Fragments in molecules: the decomposition of reaction surfaces into diabatic components in the framework of an ab initio CI approach (1984) (21)
The π-donating ability of heteroatoms in α-substituted methyl cations (1975) (21)
Stereochemistry of iminoxy radicals (1981) (20)
A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s‐cis butadiene (2003) (20)
Theoretical Study of the Aromatic Character of the Transition States of Allowed and Forbidden Cycloadditions (1995) (20)
Exploring Organic Chemistry with DFT: Radical, Organo‐metallic, and Bio‐organic Applications (2002) (20)
The Structure of Acetaldehyde Enolate Anion (1975) (20)
A multi-reference approach to energy decomposition for molecular interactions (1983) (20)
Group IVB 1.3-Dithiolanes and corresponding open-chain compounds: UV pes and theoretical study of the electronic and conformational properties (1977) (19)
Photoelectron spectra of substituted anisoles and thioanisoles (1975) (19)
Origin of the nonstereospecificity in the ring opening of alkyl-substituted cyclobutenes (1992) (19)
Characterization of the indacene S0/S1 conical intersection: an MMVB and CASSCF study (1999) (18)
MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF(2) and C(OH)(2) to the Ethene Double Bond. (1997) (18)
Diastereoselective Synthesis of Thieno(3',2':4,5)cyclopenta(1,2-d)(1,3)-oxazolines-New Ligands for the Copper-Catalyzed Asymmetric Conjugate Addition of Diethylzinc to Enones (2004) (18)
Light driven molecular switches: exploring and tuning their photophysical and photochemical properties (2007) (18)
An MC-SCF study of the transition structures for the aldol reaction of formaldehyde with acetaldehyde boron enolate (1991) (18)
A hypothetical mechanism for HIV-1 integrase catalytic action: DFT modelling of a bio-mimetic environment (2002) (18)
Metal Carbene or Carbenoid Complexes? A Theoretical Study of the Active Form of Transition Metal Catalysts in Cyclopropanation and Olefin Metathesis Reactions (2000) (18)
On the stereochemistry of polar 2 + 2 cycloadditions (1976) (18)
A C-13 NMR and theoretical study of the electronic structure of acylsilanes (1986) (17)
The existence and stability of singlet tetramethylene biradicals: an ab initio MCSCF/MP2 study (1992) (17)
Protonated Cyanogen Fluoride. Structure, Stability, and Reactivity of (FCN)H+ Ions (2000) (17)
Does a concerted path exist for the head-to-tail [2.pi.S + 2.pi.S] cycloaddition of silaethylene? (1993) (17)
Quantitative nonempirical analysis of the .pi.-conjugative effects of substituents (1978) (17)
Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene (1996) (16)
Factors controlling the synchronous versus asynchronous mechanism of the Cope rearrangement (1990) (16)
Comparison between CASPT2 and DFT in the Study of Ni(C2H4)2 Complexes (1997) (16)
The electronic effect of positively charged substituents on an aromatic ring: a 13cmr and theoretical study (1978) (16)
Theoretical study of the aldol condensation with imine-type electrophiles (1993) (15)
An MC-SCF study of the thermal and photochemical cycloaddition of dewar benzene (1992) (14)
Electronic structure of phenyl cation by MC SCF ab initio calculations (1988) (14)
Structural Theory of Organic Chemistry. Part l: Theory. Part 2: Nonbonded Interactions. Part 3: Geminal Interactions. Part 4: Conjugative Interactions. Part 5: BondIonicity Effects. (1977) (14)
Theoretical study on the bridging ability of oxygen and sulphur in vinyl cations (1977) (14)
Ab initio molecular orbital calculations on thirene: The thermodynamic stability of five C2H2S isomers (1978) (14)
DIMERIZATION OF SILAETHYLENE : COMPUTATIONAL EVIDENCE FOR A NOVEL MECHANISM FOR THE FORMATION OF 1,3-DISILACYCLOBUTANE VIA A 1,2 APPROACH (1998) (13)
Computer simulation of photoinduced molecular motion and reactivity (2002) (13)
A concerted nonadiabatic reaction path for the singlet Di-π-methane rearrangement (1993) (13)
Theoretical molecular orbital study of the allyl ion pair (1975) (13)
An mo study of the substituent effect in benzene radical ions (1978) (12)
THE ROLE OF DEGENERATE BIRADICALS IN THE PHOTOREARRANGEMENT OF ACYLCYCLOPROPENES TO FURANS (1996) (12)
An ab initio study of the dioxygen binding site of hemocyanin: A comparison between CASSCF, CASPT2, and DFT approaches (1996) (12)
Trans->cis isomerization in long linear polyenes as beta-carotene models: a comparative CAS-PT2 and DFT study (1997) (12)
AbInitio Computation of Force Constants. II. The Estimation of Dissociation Energies from abinitio SCF Calculations (1975) (12)
A relationship between correlation energies and sizes: the series of beryllium- and neon-like ions (1977) (12)
An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism (1986) (11)
Kinetic acidity of diastereotopic protons in sulfonium ions. 2. Thiolanium cations. X-ray molecular structure of 8-methyl-8-thioniabicyclo[4.3.0]nonane tetrafluoroborate and quantitative perturbational molecular orbital analysis of diastereomeric model sulfonium ylides (1982) (11)
Theoretical Study of the Mechanism of Carbonyl Insertion Reactions Catalyzed by Nickel Complexes (2000) (11)
Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection. (2001) (11)
Ab initio computation of force constants: III. A simple procedure for the evaluation of X-H bond dissociation energies (1976) (10)
Ab initio MO calculation of the Be(23P) + CH4 reaction (1978) (10)
Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations (1981) (10)
The manifestation of non-bonded attraction in the physical properties of cis and trans olefins (1977) (10)
Thiacyclobutadiene and thiabenzene: A comparative theoretical analysis (1977) (10)
Product Distributions from Molecular Mechanics−Valence Bond Dynamics: Modeling Photochemical [4 + 4] Cycloadditions (1998) (10)
Quantitative orbital analysis of ab initio SCFMO computations: Part II. Conformational preferences in H2NOH and H2NSH (1981) (10)
AN MC-SCF STUDY OF (1,3) AND (1,2) SIGMATROPIC SHIFTS IN PROPENE (1984) (10)
Substituent effects on subjacent orbital control (1975) (10)
Mechanism of Photodegradation of Polysilanes: A Relaxed Cross Section of the Conical Intersection Hyperline in 2-MethylTrisilane (1995) (9)
An MC-SCF Study of the S1 and S2 Photochemical Reactions of Benzene. (1993) (9)
Diabatic surfaces for two-bond addition reactions. The role of resonance interaction (1987) (9)
Angular dependence of the electron-acceptor character of alkylthio groups in organic radicals (1979) (9)
A pes study on 1,3-thiazole and its monosubstituted halogen derivatives (1976) (9)
VI. Computation of photochemical reaction mechanisms in organic chemistry (2005) (9)
THE IRRELEVANCE OF D-ORBITAL CONJUGATION PART 1, THE ALPHA-THIOCARBANION, A COMPARATIVE QUANTUM CHEMICAL STUDY OF THE STATIC AND DYNAMIC PROPERTIES AND PROTON AFFINITIES OF CARBANIONS ADJACENT TO OXYGEN AND TO SULFUR (1975) (8)
Selectivity in ketenimine-thioketone cycloadditions. 2. Kinetic and theoretical studies of the mechanism of the 1,2- and 1,4-cycloadditions (1980) (8)
A quantitative analysis of the factors controlling the inversion barriers in AH3 molecules (1985) (8)
Group function analysis of the barriers to internal rotation in propargyl alcohol and hydroxyacetonitrile (1973) (8)
Calculations of Excited‐State Conformational Properties (2002) (8)
Transition structure in a diabatic surface formalism (1987) (8)
Theory of structural isomerism. Vicinal vs. geminal homodisubstituted molecules (1977) (8)
Correlation effects in conformational problems (1979) (8)
XENO3+: A GASEOUS CATION CHARACTERIZED BY A REMARKABLY STRONG XE-O BOND (1998) (8)
The addition of 1Δg oxygen molecule and ethene to give dioxetane: An MCSCF study and characterization of some previously proposed pathways (1986) (8)
Ab initio computation of force constants: Part VI. Applications of the force relaxation method for geometry optimization1 (1978) (8)
Importance of nonbonded attraction in 2-butene (1975) (8)
An effective hamiltonian formalism for the computation of diabatic surfaces (1986) (8)
Gaseous [N2O5]H+, [N2O4]H+, and Related Species from the Addition of NO2+ and NO+ Ions to Nitric Acid and Its Derivatives (1998) (8)
KINETIC ACIDITY OF DIASTEREOTOPIC PROTONS IN SULFONIUM IONS. A TRANSITION STATE CONFORMATIONAL EFFECT (1978) (8)
Theoretical interpretation of the rotational barrier in benzophenone ketyl (1974) (7)
A comparative theoretical study of the effects of first- and second-row substituents in α-substituted carbanions (1985) (7)
An ab initio study of the structural properties of -substituted ethyl-free radicals (1988) (7)
Vibronic effects on the hyperfine splitting constants of pyridinyl radicals (1977) (7)
Gaseous Ethylenexenonium Ions (C2H4Xe+) and Ethylenefluoroxenonium Ions (C2H4XeF+): A Joint Mass Spectrometric and Theoretical Study (1999) (7)
A Conical Intersection Mechanism for the Photochemistry of Butadiene. A MC‐SCF Study. (1993) (7)
Mechanism for electrophilic nitration (1973) (7)
A relationship between correlation energies and sizes: The helium-like ions (1975) (6)
A Model Study of the Mechanism of the Type B (Di-π-methane) and Lumiketone Rearrangement in Rotationally Constrained α,β-Enones (1997) (6)
ab initio Molecular orbital investigations of free radicals. Part I. Structure and reactivity of the ‘open-chain’ C3H3 radical (1974) (6)
Conformational preferences in methylsilane and disilane. A quantitative non-empirical analysis of the importance of the hyperconjugative interactions (1979) (6)
A VB model of transition structure regions of the potential energy surfaces for forbidden and allowed cycloaddition reactions (1989) (6)
Theoretical studies on ion pairs. An ab-initio investigation of the lithium–formaldehyde ion pair (1975) (6)
Theoretical study of substituent-effect on the stability of enolate ions (1993) (6)
Through space and through bond interactions in [2,2] metacyclo-2,6-pyridinophane studied by ultraviolet photoelectron spectroscopy (1975) (6)
Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity I Theory (1989) (6)
The structure of the singlet tetramethylene diradical intermediate (1984) (5)
The capability of oxy and thio groups to behave as .pi. donors or .pi. acceptors. The limiting case of the radical anions of monosubstituted benzenes (1979) (5)
Ab initio computation of force constants. V. The theoretical anharmonic force fields and vibrational frequencies of methyl fluoride and methyl chloride (1999) (5)
Excited orbitals of sulphur in aliphatic and unsaturated sulphides (1970) (5)
Conical Intersections in the Theory of Organic Singlet Photochemistry (1996) (5)
The relationship between the nature of the critical points and the shape of the diabatic surfaces in multicenter reactions (1986) (4)
UPS Study of [2,2] (2,5)Furanophane and [2,2] (2,5)Thiophenophane Evidence Regarding the Importance of Through Bond and Through Space Interactions (1978) (4)
4s-Orbitals in sulphur (1968) (4)
Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two‐electron integrals (1971) (4)
An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde (1988) (4)
An ab initio MC-SCF study of the solvent effects in polar and non-polar [2 + 2] cycloadditions (1995) (4)
A multireference energy decomposition scheme with respect to fragment valence states (1984) (4)
Potential energy surfaces of cycloaddition reactions (1988) (4)
Isotropic hyperfine coupling constants for NH2, OH and SH radicals (1972) (4)
Ab initio study of the potential energy surface of the reaction of ethylene with nitronium ion (1993) (3)
Photoelectron spectra of substituted dialkylphenylthioboranes (1977) (3)
The valence state of sulphur in sulphoxides: the role of 3d-orbitals (1968) (3)
Quantitative orbital analysis of ab initio SCF-MO computations. Part 3. Torsional isomerisms in but-2-enes (1983) (3)
Falling Down the Singlet Manifold. A CAS-SCF Mechanistic Study of the Far-UV Photochemistry of Hexa-1,5-dienes (1995) (3)
MC-SCF Study of the Diels-Alder Reaction Between Ethylene and Butadiene. (1988) (3)
Fragment interaction analysis in the framework of ab-initio UHF-MO computations: Part 5. Analysis of the conformational preferences in β-substituted ethyl radicals in terms of orbital interaction (1989) (3)
Exploring Organic Chemistry with DFT: Radical, Organometallic, and Bioorganic Applications (2003) (3)
On the fragmentation modes in PMO analyses (1979) (3)
THE Π DONATING ABILITY OF HETEROATOMS (1978) (3)
A molecular orbital study of triplet state [beryllium.cntdot.ethylene] exciplexes and their reaction hypersurfaces (1987) (3)
The 1,3-dimethyltriazaallyl radical (1978) (3)
Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity II an Illustrative Application to the Diels Alder Reaction (1989) (3)
Selectivity in Ketenimine Cycloadditions. Photoelectron Hel Spectra of Ketenimines (1980) (3)
A New Mechanistic Scenario for the Photochemical Transformation of Ergosterol: An MC‐SCF and MM‐VB Study. (1993) (2)
4s Orbitals in sulphur: the perturbation by ligands in SF4 and SF6 (1969) (2)
A THEORETICAL MOLECULAR ORBITAL STUDY OF THE ALLYL ION PAIR (1975) (2)
Do Supra‐Antara Paths Really Exist for 2 + 2 Cycloaddition Reactions? Analytical Computation of the MC‐SCF Hessians for Transition States of C2H4 with C2H4, Singlet O2, and Ketene. (1988) (2)
Quantitative Orbital Analysis of Structural Problems at the Ab-Initio Scf-Mo Level (1981) (2)
The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry (1998) (2)
Bond ionicity and the strength of carbon-carbon bonds (1981) (2)
Relative stability of isomeric methyl nitrate cations (CH3NO3)H (1989) (2)
An MO study of solvent effects in substituted benzene radical anions (1981) (2)
Computational methods in mechanistic and exploratory photochemistry (1999) (2)
The computation of accurate correlation energies using “strong-orthogonal” correlation functions (1972) (1)
Transition Structure Computations and their Analysis (2007) (1)
Interatomic exchange and π-bonding involving outer d-orbitals (1970) (1)
An ab-initio SCF-MO study of the solvent effect in α-substituted carbanions (1989) (1)
Oemo analysis of ab inttio scf—mo computations. conformational preferences and asymmetries in methyl derivatives (1981) (1)
A quantitative analysis of the importance of π-non-bonded interactions in double rotors (1980) (1)
Origin of the Nonstereospecificity in the Ring Opening of Alkyl- Substituted Cyclobutenes. (1992) (1)
ON THE PI-DONATING ABILITIES OF SULFUR AND OXYGEN. A COMPARATIVE QUANTUM CHEMICAL INVESTIGATION OF THE STATIC AND DYNAMIC PROPERTIES AND GAS PHASE ACIDITIES OF CH2OH(+) AND CH2SH(+) (1975) (1)
Theoretical Modelling as a Possible Tool in the Design of Photochromic Systems (2000) (1)
A comparative analysis of various gradient methods for geometry optimization at the ab initio SCF-MO level (1981) (1)
Interatomic exchange and σ-bonding of outer 3d and 4s-orbitals (1972) (1)
Ab-Initio Modelling of Chemical Reactivity Using MC-SCF and VB Methods (1991) (1)
A.M.O. calculations for some first row diatomic molecules (1972) (1)
Diastereoselective Synthesis of Thieno[3′,2′:4,5]cyclopenta[1,2-d][1,3]oxazolines — New Ligands for the Copper-Catalyzed Asymmetric Conjugate Addition of Diethylzinc to Enones. (2005) (1)
An MCSCF/MP2 study of methylene insertion-abstraction reactions with C-H and C-Cl bonds (1992) (1)
Atomic wave functions by rotational projections of floating orbitals (1973) (1)
Quantitative PMO Analysis of a Free Radical Reaction Pathway (2010) (0)
The Supra-Supra Mechanism of Forbidden and Allowed Cycloaddition Reactions: An Analysis Using a VB Model (1991) (0)
Applications of computational chemistry to the modelling of organic reactivity in ground and excited states (2008) (0)
The Stabilization of α-Substituted Methyl Cations by First- andSecond-Row Substituents (1987) (0)
An Ab initio theoretical study of the eliminative ring fission in cyclopropylmethanide and cyclobutylmethanide (1988) (0)
Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations (1981) (0)
The Stabilization of α-Substituted Oxy- and Thiocarbanions. (1987) (0)
A Strategy for Modelling of Chemical Reactivity using MC-SCF and MM-VB Methods (1992) (0)
An MC-SCF Study of the Mechanisms for 1,3-Dipolar Cycloadditions. (1987) (0)
Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), and HFSP (RG 0229/2000-M). (2001) (0)
KINETIC ACIDITY OF DIASTEREOTOPIC PROTONS IN SULFONIUM IONS. 2. THIOLANIUM CATIONS. X-RAY MOLECULAR STRUCTURE OF 8-METHYL-8-THIONIABICYCLO(4.3.0)NONANE TETRAFLUOROBORATE AND QUANTITATIVE PERTURBATIONAL MOLECULAR ORBITAL ANALYSIS OF DI (1982) (0)
Bis(oxazoline)titanium Complexes as Chiral Catalysts for Enantioselective Hydrosilylation of Ketones — A Combined Experimental and Theoretical Investigation. (2003) (0)
CONFORMATIONAL DEPENDENCE OF THE ELECTRON ACCEPTOR CHARACTER OF ALKYLTHIOGROUPS IN ORGANIC RADICALS (1979) (0)
Potential Energy Surfaces for Ultrafast Photochemistry: Short Chain Polyenes and Protonated Schiff Bases (1998) (0)
THIACYCLOBUTADIENE AND THIABENZENE. A COMPARATIVE THEORETICAL ANALYSIS (1978) (0)
An ab-initio study of the electronic structure and conformational preferences of malonyl radical (1989) (0)
Cover Picture: Eur. J. Org. Chem. 2/2003 (2003) (0)
Applications of Density Functional Theory in the Study of Organometallic Reactivity Problems (2002) (0)
Photoelectron (HeI) Spectra of Aromatic Thiocarbonyls and Corresponding S-Oxides (1978) (0)
AB-INITIO SCF-MO LEVEL (1981) (0)
Diabatic Surface Methods for the Study of the Reactivity of Organic Molecules. (1986) (0)
THE ROLE OF CONICAL INTERSECTIONS IN PHOTOCHEMISTRY, ELECTRONIC ENERGY TRANSFER AND ELECTRON TRANSFER (2000) (0)
Retinal chromophore photoinduced molecular motion and reactivity: isolated conditions and counterion effects (2002) (0)
A quantitative analysis of the factors controlling the structure of AH2 and AH3 molecules (1982) (0)
A QUANTITATIVE ANALYSIS OF THE IMPORTANCE OF Π NONBONDED INTERACTIONS IN DOUBLE ROTORS (1980) (0)
Light-Driven Molecular Switches: Exploring and Tuning Their Photophysical and Photochemical Properties (2008) (0)
XeNO3+: A Gaseous Cation Characterized by a Remarkably Strong Xe—O Bond. (1998) (0)
A.M.O. study of solvent effects in substituted benzene radical anions (1980) (0)
OEMO ANALYSIS OF AB INITIO SCF-MO COMPUTATIONS, CONFORMATIONAL PREFERENCES AND ASYMMETRIES IN METHYL DERIVATIVES (1981) (0)
The diabatic surface method: A model for chemical reactivity (1988) (0)
Can a Photochemical Reaction Be Concerted? A Theoretical Study of the Photochemical Sigmatropic Rearrangement of But-1-ene. (1992) (0)
Modelling Photochemical Reactivity of Organic Systems - A New Challenge to Quantum Computational Chemistry. (1994) (0)
THEORETICAL STUDIES ON ION PAIRS, AN AB-INITIO INVESTIGATION OF THE LITHIUM-FORMALDEHYDE ION PAIR (1975) (0)
Stereochemical Processes in 2 , 3-Dimethylbutane (2001) (0)
FRAGMENT INTERACTION ANALYSIS IN THE FRAMEWORK OF AB INITIO UHF MO COMPUTATIONS. PART II. CONFORMATIONAL PREFERENCES IN SUBSTITUTED ETHYL RADICALS (1985) (0)
ChemInform Abstract: Computer Simulation of Photoinduced Molecular Motion and Reactivity (2002) (0)
On the zinc-dependent activation of the DNA methylphosphotriester repair domain of the Escherichia coli ADA (2000) (0)
AB INITIO MOLECULAR ORBITAL INVESTIGATIONS OF FREE RADICALS PART 1, STRUCTURE AND REACTIVITY OF THE ′OPEN‐CHAIN′ C3H3 RADICAL (1974) (0)
Ab initio MC‐SCF Study of Thermal and Photochemical (2 + 2) Cycloadditions. (1994) (0)
GROUP IVB 1,3-DITHIOLANES AND CORRESPONDING OPEN-CHAIN COMPOUNDS- UV PES (ULTRAVIOLET PHOTOELECTRON SPECTRA) AND THEORETICAL STUDY OF THE ELECTRONIC AND CONFORMATIONAL PROPERTIES (1977) (0)
THEORETICAL STUDY ON THE BRIDGING ABILITY OF OXYGEN AND SULFUR IN VINYL CATIONS (1977) (0)
SELECTIVITY IN KETENIMINE CYCLOADDITIONS. PHOTOELECTRON HELIUM(HE I) SPECTRA OF KETENIMINES (1980) (0)
SULPHUR CONTAINING HETERODIPOLAROPHILES. VARIABLE STEREOCHEMISTRY OF THE CYCLOADDITION OF THIOBENZOPHENONES TO KETENIMINES (1979) (0)
Applications of Computational Chemistry to the Modeling of Organic Reactivity in the Ground and Excited States (1996) (0)
The Analysis of Potential Energy Surfaces in Terms of the Diabatic Surface Model (1991) (0)
GEOMETRICAL FACTORS AFFECTING THE STABILITY OF SULFONIUM YLIDES. AN EXPERIMENTAL STUDY AND A MO RATIONALIZATION OF THE KINETIC ACIDITY OF DIASTEREOTOPIC PROTONS ALPHA TO -S+R1R2 (1979) (0)
A quantitative diabatic surface analysis of basis set effects in reactivity problems (1986) (0)
AB INITIO COMPUTATION OF FORCE CONSTANTS. V. THE THEORETICAL ANHARMONIC FORCE E FIELDS AND VIBRATIONAL FREQUENCIES OF METHYL FLUORIDE AND METHYL CHLORIDE (1978) (0)
Bond lengths in transition structures and intermediates of cycloaddition reactions (1989) (0)
A THEORETICAL INTERPRETATION OF THE ROTATIONAL BARRIER IN BENZOPHENONE KETYL (1974) (0)
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION (1994) (0)

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Wayne State University
University of Valencia
University of Bologna
King's College London
King's College, Aberdeen

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