Fernando Bernardi
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Physical Chemistry
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Chemistry
Fernando Bernardi's Degrees
- Bachelors Chemistry University of São Paulo
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(Suggest an Edit or Addition)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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What Schools Are Affiliated With Fernando Bernardi?
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