Bernhard Schlegel
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German-born chemist
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Chemistry
Why Is Bernhard Schlegel Influential?
(Suggest an Edit or Addition)According to Wikipedia, Hans Bernhard "Berny" Schlegel is German-born computational and theoretical chemist, and distinguished professor at Wayne State University. He is a highly cited chemist, with a Thomson Reuters H-Index of 116 and citations of over 218,000 as of 2020. He is a professor of chemistry at the Wayne State University and co-author of the computational chemistry software, Gaussian. The "Berny optimization" as implemented in Gaussian is named after him. His group also created the Electronic Structure Perl Toolkit .
Bernhard Schlegel'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
- Gaussian 03, Revision E.01. (2007) (5677)
- An improved algorithm for reaction path following (1989) (4384)
- Reaction Path Following in Mass-Weighted Internal Coordinates (1990) (4360)
- Gaussian 09W, revision A. 02 (2009) (3323)
- Optimization of equilibrium geometries and transition structures (1982) (2905)
- Using redundant internal coordinates to optimize equilibrium geometries and transition states (1996) (2111)
- Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States (1993) (1534)
- Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method. (2005) (705)
- Accurate reaction paths using a Hessian based predictor-corrector integrator. (2004) (691)
- Improved algorithms for reaction path following: Higher‐order implicit algorithms (1991) (573)
- Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation (1986) (495)
- Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints (2003) (485)
- A direct method for the location of the lowest energy point on a potential surface crossing (1994) (472)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals (2001) (439)
- On the physical origin of blue-shifted hydrogen bonds. (2002) (388)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics (2002) (353)
- Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set (2001) (350)
- Identification and treatment of internal rotation in normal mode vibrational analysis (1998) (349)
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions (2001) (312)
- Ab initio Ehrenfest dynamics. (2005) (282)
- Exploring potential energy surfaces for chemical reactions: An overview of some practical methods (2003) (276)
- A combined method for determining reaction paths, minima, and transition state geometries (1997) (255)
- Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces (2005) (232)
- A REASSESSMENT OF THE BOND DISSOCIATION ENERGIES OF PEROXIDES. AN AB INITIO STUDY (1996) (212)
- Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits (1999) (212)
- An efficient algorithm for calculating ab initio energy gradients using s, p Cartesian Gaussians (1982) (201)
- Geometry Optimization on Potential Energy Surfaces (1995) (188)
- Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III) (2001) (182)
- Moeller-Plesset perturbation theory with spin projection (1988) (178)
- A direct derivative MC-SCF procedure (1996) (175)
- MC SCF gradient optimization of the H2CO→H2 + CO transition structure (1982) (168)
- Calculation of pKa values of nucleobases and the guanine oxidation products guanidinohydantoin and spiroiminodihydantoin using density functional theory and a polarizable continuum model. (2008) (163)
- An evaluation of three direct MC-SCF procedures (1992) (162)
- AMBER Force Field Parameters for the Naturally Occurring Modified Nucleosides in RNA. (2007) (159)
- A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields. (2005) (155)
- Ab initio classical trajectory study of H2CO+H2 + CO dissociation (1994) (152)
- Ab initio QM/MM study of class A beta-lactamase acylation: dual participation of Glu166 and Lys73 in a concerted base promotion of Ser70. (2005) (146)
- Geometry optimization (2011) (145)
- Estimating the hessian for gradient-type geometry optimizations (1984) (144)
- Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model (1997) (143)
- Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines (2000) (135)
- Ab initio computation of force constants. The second and third period hydrides (1975) (135)
- Transformation between Cartesian and pure spherical harmonic Gaussians (1995) (134)
- Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities (1998) (133)
- Some reasons not to use spin projected density functional theory (1996) (128)
- Methods for optimizing large molecules. II. Quadratic search (1999) (126)
- COMPARISON STUDY OF THE PREDICTION OF RAMAN INTENSITIES USING ELECTRONIC STRUCTURE METHODS (1999) (126)
- Theoretical aspects of physical organic chemistry : the S[N]2 mechanism (1992) (121)
- Mechanistic insights into cobalt( II / III )-catalyzed C – H oxidation: a combined theoretical and experimental study † (2015) (120)
- Ascorbic Acid: The Chemistry Underlying Its Antioxidant Properties. (2020) (118)
- MCSCF gradient calculation of transition structures in organic reactions (1984) (116)
- Geometry optimization with QM/MM methods II: Explicit quadratic coupling (2006) (116)
- Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model. (2016) (113)
- Chemistry Inside Carbon Nanotubes: the Menshutkin SN2 Reaction (2002) (112)
- Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach (2004) (111)
- Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study (1982) (109)
- Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory (2000) (108)
- First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials (1984) (108)
- Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) α-Aluminum Oxide Surface (1998) (107)
- Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment (1982) (103)
- Ab initio classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators (1999) (103)
- Ab initio study of the reactions between methane and OH, H, and 3O (1990) (102)
- Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation. (2015) (98)
- Electronic structure and reactivity of dioxirane and carbonyl oxide (1992) (95)
- Molecular Orbitals from Group Orbitals. 3. Quantitative Perturbational Molecular Orbital Analysis of ab Initio SCF-MO Wave Functions' (1977) (94)
- Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS) (2002) (93)
- Theoretical studies of SN2 transition states. 1. Geometries (1981) (92)
- Evaluation of S2 for correlated wave functions and spin projection of unrestricted Mo/ller–Plesset perturbation theory (1994) (92)
- Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. (2002) (89)
- 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)
- Combined Experimental and Computational Investigation of the Mechanism of Nickel-Catalyzed Three-Component Addition Processes (2004) (83)
- Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches. (2007) (82)
- An exploration of mechanisms for the transformation of 8-oxoguanine to guanidinohydantoin and spiroiminodihydantoin by density functional theory. (2008) (81)
- An MC-SCF study of the thermal cycloaddition of two ethylenes (1985) (81)
- NO affinities of s-nitrosothiols: a direct experimental and computational investigation of RS-NO bond dissociation energies. (2001) (80)
- Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations (2004) (78)
- Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential. (2014) (77)
- Surprising Titanium Complexes Bearing η2-Pyrazolato Ligands: Synthesis, Structure, and Molecular Orbital Studies (1997) (77)
- Sequential nonadiabatic excitation of large molecules and ions driven by strong laser fields (2004) (74)
- A molecular orbital interpretation of the static, dynamic, and chemical properties of CH2X radicals (1976) (73)
- Theoretical studies of SN2 transition states. 2. Intrinsic barriers, rate-equilibrium relationships, and the Marcus equation (1981) (73)
- An MC-SCF study of the mechanisms for 1,3-dipolar cycloadditions (1987) (72)
- Calculated barrier heights for OH + C2H2 and OH + C2H4 using unrestricted Moeller-Plesset perturbation theory with spin annihilation (1987) (71)
- Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids (2000) (71)
- Oxidation of Amines and Sulfides with Hydrogen Peroxide and Alkyl Hydrogen Peroxide. The Nature of the Oxygen-Transfer Step (1994) (70)
- IMPROVED METHOD FOR CALCULATING PROJECTED FREQUENCIES ALONG A REACTION PATH (1997) (68)
- Influence of ligand rigidity and ring substitution on the structural and electronic behavior of trivalent iron and gallium complexes with asymmetric tridentate ligands. (2005) (68)
- A theoretical study of ascorbic acid oxidation and HOO˙/O2˙- radical scavenging. (2017) (67)
- Heats of formation of silicon hydride oxide (SiHnO and SiHnO2) calculated by ab initio molecular orbital methods at the G-2 level of theory (1993) (67)
- Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection (1986) (66)
- Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde (1989) (65)
- A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical (1998) (65)
- Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis. (2006) (64)
- Relationships between geometries and energies of identity SN2 transition states: the dominant role of the distortion energy and its origin (1985) (64)
- Ab initio potential energy curve for CH bond dissociation in methane (1982) (63)
- Ab initio molecular orbital calculations on F+H2→HF+H and OH+H2→H2O+H using unrestricted Møller-Plesset perturbation theory with spin projection (1988) (62)
- Some thoughts on reaction-path following (1994) (61)
- An ab initio MO study of the thermal decomposition of chlorinated monosilanes, SiH4-nCln (n = 0-4) (1993) (61)
- Ab initio study of the CO2 dimer and the CO2 ion complexes (CO2)2+ and (CO2)3+ (1987) (61)
- Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases. (2012) (60)
- Nonbonded attraction in methyl vinyl ether (1976) (58)
- Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study (1989) (58)
- Matrix metalloproteinase 2 inhibition: combined quantum mechanics and molecular mechanics studies of the inhibition mechanism of (4-phenoxyphenylsulfonyl)methylthiirane and its oxirane analogue. (2009) (58)
- Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol (1978) (56)
- A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier (1993) (56)
- Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces (1998) (56)
- Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics (2002) (55)
- Nonadiabatic dynamics of polyatomic molecules and ions in strong laser fields (2003) (54)
- Following Reaction Pathways Using a Damped Classical Trajectory Algorithm (2002) (54)
- Heats of formation of fluorine-substituted silylenes, silyl radicals, and silanes (1984) (54)
- Steepest descent reaction path integration using a first-order predictor-corrector method. (2010) (54)
- An ab initio study of the reaction pathways for OH + C2H4 → HOCH2CH2 → products (1987) (54)
- Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model. (2017) (54)
- A toolkit to assist ONIOM calculations (2010) (53)
- Structure and infrared (IR) assignments for the OLED material: N,N′-diphenyl-N,N′-bis(1-naphthyl)-1,1′-biphenyl-4,4″-diamine (NPB) (2001) (53)
- TAUTOMERIZATION OF FORMAMIDE, 2‐PYRIDONE, AND 4‐PYRIDONE: AN AB INITIO STUDY (1983) (52)
- Ligand transformations and efficient proton/water reduction with cobalt catalysts based on pentadentate pyridine-rich environments. (2015) (52)
- Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics † (2003) (51)
- Carbene and Silylene Insertion Reactions. Ab Initio Calculations on the Effects of Fluorine Substitution (1984) (51)
- An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 ⇌ H + C2H4 (1996) (50)
- X-ray crystal structure of the acylated beta-lactam sensor domain of BlaR1 from Staphylococcus aureus and the mechanism of receptor activation for signal transduction. (2004) (49)
- Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential. (2015) (49)
- TD-CI simulation of the electronic optical response of molecules in intense fields: comparison of RPA, CIS, CIS(D), and EOM-CCSD. (2011) (49)
- A single transition state serves two mechanisms: an ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides. (2001) (48)
- Nature of the transition structure for oxygen atom transfer from a hydroperoxide. Theoretical comparison between water oxide and ammonia oxide (1991) (48)
- A redundant internal coordinate algorithm for optimization of periodic systems (2001) (48)
- A definitive example of a geometric "entatic state" effect: electron-transfer kinetics for a copper(II/I) complex involving A quinquedentate macrocyclic trithiaether-bipyridine ligand. (2007) (46)
- Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians. (2006) (46)
- Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations (2003) (46)
- The structure of (H3O2) (1983) (45)
- MC-SCF study of the addition reaction of the 1.DELTA.g oxygen molecule to ethene (1990) (45)
- Bioinspired five-coordinate iron(III) complexes for stabilization of phenoxyl radicals. (2012) (45)
- 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)
- THE ORIGIN OF THE BARRIERS TO THERMALLY ALLOWED, SIX-ELECTRON, PERICYCLIC REACTIONS: THE EFFECT OF HOMO-HOMO INTERACTIONS ON THE TRIMERIZATION OF ACETYLENE (1985) (44)
- Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN'O ligands as archetypes for metallomesogens. (2006) (43)
- Exploration of mechanisms for the transformation of 8-hydroxy guanine radical to FAPyG by density functional theory. (2007) (43)
- Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. (2010) (43)
- Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation (1989) (43)
- Computational prediction of one-electron reduction potentials and acid dissociation constants for guanine oxidation intermediates and products. (2013) (43)
- Analytic Function for the H + CH3 CH4 Potential Energy Surface (1984) (43)
- Lysine carboxylation in proteins: OXA‐10 β‐lactamase (2005) (42)
- Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand. (2006) (42)
- Characteristics and properties of metal-to-ligand charge-transfer excited states in 2,3-bis(2-pyridyl)pyrazine and 2,2'-bypyridine ruthenium complexes. Perturbation-theory-based correlations of optical absorption and emission parameters with electrochemistry and thermal kinetics and related Ab initi (2002) (41)
- Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies (1982) (40)
- THERMOCHEMISTRY OF IRON CHLORIDES AND THEIR POSITIVE AND NEGATIVE IONS (1996) (39)
- Following gradient extremal paths (1992) (39)
- An MC-SCF study of [1,3] and [1,2] sigmatropic shifts in propene (1984) (39)
- Bond angle variations in XCY fragments and their relationship to the anomeric effect (1987) (38)
- TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD. (2011) (38)
- Characterization of low energy charge transfer transitions in (terpyridine)(bipyridine)ruthenium(II) complexes and their cyanide-bridged bi- and tri-metallic analogues. (2011) (37)
- The Energetics of Valence Isomerization in the Norbornadiene-Quadricyclane System. (1996) (37)
- Resolution of a paradox concerning the forward and reverse rate constants for ethyl .dblarw. atomic hydrogen + ethylene (1982) (37)
- Theoretical studies of the gas-phase proton affinities of molecules containing phosphorus-carbon multiple bonds (1984) (37)
- Thermochemistry, energy comparisons, and conformational analysis of hydrazine, triazane, and triaminoammonia (1993) (36)
- Early transition metal complexes containing 1,2,4-triazolato and tetrazolato ligands: synthesis, structure, and molecular orbital studies. (2001) (36)
- Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths (1997) (36)
- Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing eta(2)-Pyrazolato Ligands: Development of a New Class of Precursors for Doping Semiconductors. (1999) (35)
- Heats of Formation of SiHmCln Calculated by ab Initio Molecular Orbital Methods (1993) (34)
- An ab initio molecular orbital calculation of the structure of silabenzene (1978) (33)
- Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory. (2015) (33)
- An ab initio investigation into the SN2 reaction: Frontside attack versus backside attack in the reaction of F− with CH3F (1977) (33)
- Kinetics of the reaction between hydroxyl and hydroperoxyl on the singlet potential energy surface (1991) (33)
- Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential. (2014) (32)
- para-Substituted N-nitroso-N-oxybenzenamine ammonium salts: a new class of redox-sensitive nitric oxide releasing compounds. (2000) (32)
- A numerical simulation of nonadiabatic electron excitation in the strong field regime: Linear polyenes. (2005) (32)
- Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions (1987) (32)
- Theoretical studies of An(II)(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) complexes: the search for double-stuffed actinide metallocenes. (2010) (32)
- Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Hydrolysis of Diethyl Zinc, Elimination Reactions, and Formation of Dimers and Tetramers (2003) (32)
- Structures and Energetics of Some Silicon-Phosphorus Compounds: SiHmPHn, SiHmPHnSiHo, and (SiH3)3P. An ab Initio Molecular Orbital Study (1996) (31)
- On the Origin of the Bohlmann Bands (1974) (31)
- Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations. (2009) (30)
- Computational Study of Oxidation of Guanine by Singlet Oxygen (1 Δg ) and Formation of Guanine:Lysine Cross-Links. (2017) (30)
- A theoretical study of the CSH4 and CPH5 hypersurfaces. Geometries, tautomerization, and dissociation of sulfonium and phosphonium ylides (1981) (30)
- Effects of electronic mixing in ruthenium(II) complexes with two equivalent acceptor ligands. spectroscopic, electrochemical, and computational studies. (2010) (29)
- Heats of formation of SiHmFn calculated by ab initio molecular orbital methods (1990) (29)
- Growth and characterisation of Pb1-xEuxTe (1985) (29)
- Thermochemistry of BHmCln calculated at the G-2 level of theory (1994) (29)
- Optical excitations in carbon architectures based on dodecadehydrotribenzo[18]annulene. (2006) (29)
- Geometry optimization methods for modeling large molecules (2003) (28)
- Attosecond Electron Correlation Dynamics in Double Ionization of Benzene Probed with Two-Electron Angular Streaking. (2017) (28)
- Theoretical Calculation of pKa's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules. (2016) (28)
- Numerical simulation of nonadiabatic electron excitation in the strong field regime. 2. Linear polyene cations. (2005) (28)
- Insight into the complex and dynamic process of activation of matrix metalloproteinases. (2001) (28)
- Phenanthroline-Catalyzed Stereoretentive Glycosylations. (2019) (27)
- Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation (2016) (27)
- Mechanistic aspects of the formation of guanidinohydantoin from spiroiminodihydantoin under acidic conditions. (2009) (27)
- The mechanism of oxygen transfer from an oxaziridine to a sulfide and a sulfoxide : a theoretical study (1990) (27)
- Bond lengthening and through-bond interactions in p,p'-dibenzene and related molecules (1978) (27)
- 1,2,5-Thiadiazole 1-oxides. 3. An experimental and theoretical investigation of the inversion barrier (1982) (27)
- Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions (1994) (26)
- DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+ Complexes. (2018) (26)
- Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity of the Bridging Hydride in Pyrazolate-Bridged Dialuminum Complexes (2001) (26)
- Inversion versus retention of configuration for nucleophilic substitution at vinylic carbon. (2001) (26)
- QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S)-SB-3CT and its Oxirane Analogue. (2010) (26)
- Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O ¥- + CH3Cl (2004) (25)
- Computational modeling of the triplet metal-to-ligand charge-transfer excited-state structures of mono-bipyridine-ruthenium(II) complexes and comparisons to their 77 K emission band shapes. (2013) (25)
- Theoretical studies of SN2 transition states, the alpha effect (1982) (25)
- Angle-Dependent Ionization of Hydrides AHn Calculated by Time-Dependent Configuration Interaction with an Absorbing Potential. (2015) (25)
- Are Brønsted Acids the True Promoter of Metal-Triflate-Catalyzed Glycosylations? A Mechanistic Probe into 1,2-cis-Aminoglycoside Formation by Nickel Triflate. (2019) (25)
- A comparative quantum chemical investigation of the bonding in first and second row ylides (1977) (25)
- Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 2. Comparison of the energetics (1982) (25)
- Chemical dynamics of symmetric and asymmetric reaction coordinates (1975) (24)
- DFT studies of the ring-opening mechanism of SB-3CT, a potent inhibitor of matrix metalloproteinase 2. (2009) (24)
- Numerical simulation of nonadiabatic electron excitation in the strong-field regime. 3. Polyacene neutrals and cations. (2007) (24)
- An ab initio quasi-classical direct dynamics investigation of the F + C2H4 → C2H3F + H product energy distributions (1999) (24)
- Matrix metalloproteinase 2 (MMP2) inhibition: DFT and QM/MM studies of the deprotonation-initialized ring-opening reaction of the sulfoxide analogue of SB-3CT. (2010) (24)
- Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra. (2005) (24)
- A Reaction Accelerator: Mid-infrared Strong Field Dissociation Yields Mode-Selective Chemistry. (2012) (24)
- An ab initio study of the structures and heats of formation of SiHmFn+ (m + n = 1-4) (1990) (24)
- Dissociation of benzene dication [C6H6]2+: exploring the potential energy surface. (2005) (23)
- Spin Contamination in Inorganic Chemistry Calculations (2009) (23)
- Ab initio study of the structures, properties, and heats of formation of fluorochloromethanes and -silanes, CH4-m-nFmCln and SiH4-m-nFmCln (m + n = 0-4) (1992) (23)
- Ab initio calculation of the interaction potential and vibrational levels of (2001) (23)
- Selective Release of Aromatic Heterocycles from Ruthenium Tris(2-pyridylmethyl)amine with Visible Light. (2016) (23)
- Ab initio molecular dynamics study of the reaction between Th(+) and H(2)O. (2010) (22)
- Theoretical study of borohydride addition to formaldehyde. A one-step, nonsynchronous transition state (1982) (22)
- Disentangling Strong-Field Multielectron Dynamics with Angular Streaking. (2018) (22)
- Ab initio molecular orbital studies of atomic chlorine + ethylene and atomic hydrogen + chloroethylene (1984) (22)
- Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions (2003) (22)
- Unusually Stable Pyrazolate-Bridged Dialuminum Complexes Containing Bridging Methyl Groups (2000) (22)
- Ab initio classical trajectory study of the dissociation of neutral and positively charged methanimine (CH2NHn+ n = 0-2). (2009) (22)
- The Bond Dissociation Energy of Peroxides Revisited. (2020) (22)
- Weak carbon-hydrogen-nitrogen interactions affect the heterocyclic ligand bonding modes in barium complexes containing eta2-tetrazolato and eta2-pentazolato ligands. (2005) (22)
- Ab Initio Study of the Initial Reactions in Silane Combustion: SiH3 + O2 .fwdarw. Products (1994) (21)
- A theoretical study of the infrared vibrational intensities of CH3F (1987) (21)
- The mechanisms of rectification in Au|molecule|Au devices based on Langmuir-Blodgett monolayers of iron(III) and copper(II) surfactants. (2014) (21)
- Structure and reactivity of diamidoiron(III) hydroperoxide. The mechanism of oxygen-atom transfer to ammonia (1993) (21)
- Synthesis, Structure, and Molecular Orbital Calculations of Chromium(III) and Iron(III) Complexes Containing η2‐Pyrazolato Ligands (2002) (21)
- A comparison of geometry optimization with internal, cartesian, and mixed coordinates (1992) (21)
- Theoretical ab initio study of 1,3-dipolar cycloaddition of fulminic acid to acetylene. Support for Firestone's mechanism (1983) (21)
- Fluorophore-labeled S-nitrosothiols. (2001) (21)
- Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine Photocaging Groups for Nitriles. (2016) (20)
- Molecular orbitals from group orbitals. IX. The problem of hybrid lone pairs (1979) (20)
- The Structure of Acetaldehyde Enolate Anion (1975) (20)
- Protonated acetylene revisited (2007) (20)
- Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation, Ligand Exchange, and Elimination Reactions (2000) (20)
- A direct dynamics study of the F + C2H4 → C2H3F + H product energy distributions (1998) (19)
- Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential. (2017) (19)
- Experimental and DFT characterization of metal-to-ligand charge-transfer excited states of (rutheniumammine)(monodentate aromatic ligand) chromophores. (2013) (19)
- Photodissociation of glyoxal: Resolution of a paradox (2001) (19)
- Experimental and theoretical study of the coordination of 1,2,4-triazolato, tetrazolato, and pentazolato ligands to the [K(18-crown-6)]+ fragment. (2006) (19)
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- Synthesis, Characterization, and Hydrolysis Products of (η2‐tBu2pz)AlH(μ:η1,η1‐tBu2pz)2AlH2 − Structural Characterization of a Complex Containing η1‐, η2‐, and μ:η1,η1‐Pyrazolato Ligands and a Complex Containing a Terminal Hydroxo Ligand (2005) (8)
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- An ab initio study of the thermal decomposition of dichlorosilane (Chem. Phys. Letters 265 (1997) 527) (1997) (0)
- Calculated pKa Values for a Series of Aza- and Deaza-Modified Nucleobases (2023) (0)
- Title: Bimetallic Cooperativity in Proton Reduction with an Amido- (2017) (0)
- Perturbation Expansion of a Simple Disordered System (1988) (0)
- Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra (2005) (0)
- Attosecond Pump-Probe Spectroscopy of Electron Correlation Dynamics in the Double Ionization of Benzene (2016) (0)
- Study of the Structures , Properties , and Heats of Formation of Fluorochloromethanes and-silanes , CH ,-, F , CI , and SiH ,-, F , CI , ( m + n = 0-4 ) (2001) (0)
- A Numerical Study of Pulse-Shape Control of Non-Adiabatic Electron Excitation in the Strong-Field Regime (2007) (0)
- An Ab initio theoretical study of the eliminative ring fission in cyclopropylmethanide and cyclobutylmethanide (1988) (0)
- An MC-SCF Study of the Mechanisms for 1,3-Dipolar Cycloadditions. (1987) (0)
- Attosecond Imaging of Electronic Wave Packets. (2023) (0)
- Back Cover: Bioinspired Five‐Coordinate Iron(III) Complexes for Stabilization of Phenoxyl Radicals (Angew. Chem. Int. Ed. 13/2012) (2012) (0)
- Kinetics of the Reaction between OH and HO , on the Triplet Potentiai Energy Surface (2001) (0)
- Ab initio M0 Studies of H + C2H4and F + C2H4. Part 1. Comparison of the Equilibrium Geometries, Transition Structures, and Vibrational Frequencies. Part 2. Comparison of the Energetics. (1983) (0)
- RESOLUTION OF A PARADOX CONCERNING THE FORWARD AND REVERSE RATE CONSTANTS FOR ETHYL ⇄ ATOMIC HYDROGEN + ETHYLENE (1983) (0)
- An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C 2 H 5 h H + C 2 H 4 (0)
- Synthesis, characterization, and hydrolysis products of (eta(2)-tBu(2)pz)AlH(mu :eta(1),eta(1)-tBu(2)pz)(2)AlH2 - Structural characterization of a complex containing eta(1)-, eta(2)-, and mu :eta(1),eta(1)-pyrazolato ligands and a complex containing a terminal hydroxo ligand (2005) (0)
- 1,2,5‐THIADIAZOLE 1‐OXIDES. 3. AN EXPERIMENTAL AND THEORETICAL INVESTIGATION OF THE INVERSION BARRIER (1982) (0)
- An ab initio quasi-classical direct dynamics investigation of the product energy distributions F + C 2 H 4 ˙ C 2 H 3 F + H (1999) (0)
- An ab initio molecular orbital study of SiHz + F2+ SiH2F2 (1994) (0)
- Torsional Barriers in a-Keto Amides . Model Studies Related to the Binding Site of FK 506 (2001) (0)
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