| 1 | Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field | 2.0 | 0 | Citations (PDF) |
| 2 | Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations | 5.1 | 34 | Citations (PDF) |
| 3 | Breaking established paradigms: a tribute to Wilfried Meyer's contributions to ab initio quantum chemistry | 2.4 | 0 | Citations (PDF) |
| 4 | Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems | 5.1 | 18 | Citations (PDF) |
| 5 | Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems | 5.1 | 34 | Citations (PDF) |
| 6 | Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method | 5.1 | 41 | Citations (PDF) |
| 7 | Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory | 2.5 | 1 | Citations (PDF) |
| 8 | The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment | 2.4 | 22 | Citations (PDF) |
| 9 | Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability | 2.8 | 30 | Citations (PDF) |
| 10 | Selection of active spaces for multiconfigurational wavefunctions | 2.8 | 100 | Citations (PDF) |
| 11 | Efficient calculation of the density response function from generalized polarizabilities | 1.3 | 8 | Citations (PDF) |
| 12 | Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory | 18.9 | 66 | Citations (PDF) |
| 13 | Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes | 5.1 | 324 | Citations (PDF) |
| 14 | A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene | 15.0 | 103 | Citations (PDF) |
| 15 | Recent developments in the PQS program | 18.9 | 17 | Citations (PDF) |
| 16 | Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities | 2.8 | 16 | Citations (PDF) |
| 17 | The Ethidium–UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State | 5.1 | 8 | Citations (PDF) |
| 18 | Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer | 2.8 | 66 | Citations (PDF) |
| 19 | A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons | 1.3 | 16 | Citations (PDF) |
| 20 | A perspective on the CASPT2 method | 2.0 | 180 | Citations (PDF) |
| 21 | Accurate correlated calculation of the intermolecular potential surface in the coronene dimer | 2.4 | 81 | Citations (PDF) |
| 22 | A Reliable and Efficient First Principles-Based Method for Predicting p<i>K</i><sub>a</sub>Values. 1. Methodology | 2.5 | 77 | Citations (PDF) |
| 23 | A Reliable and Efficient First Principles-Based Method for Predicting p<i>K</i><sub>a</sub> Values. 2. Organic Acids | 2.5 | 93 | Citations (PDF) |
| 24 | Quantum chemistry in parallel with PQS | 4.9 | 108 | Citations (PDF) |
| 25 | Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes | 4.9 | 26 | Citations (PDF) |
| 26 | Efficient calculation of the energy of a molecule in an arbitrary electric field | 2.0 | 12 | Citations (PDF) |
| 27 | A potential surface for the interaction between water and coronene as a model for a hydrophobic surface | 2.4 | 14 | Citations (PDF) |
| 28 | Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation | 5.1 | 72 | Citations (PDF) |
| 29 | Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files | 5.1 | 68 | Citations (PDF) |
| 30 | Array files for computational chemistry: MP2 energies | 4.9 | 22 | Citations (PDF) |
| 31 | Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory | 4.9 | 82 | Citations (PDF) |
| 32 | New parallel algorithm for MP2 energy gradient calculations | 4.9 | 41 | Citations (PDF) |
| 33 | Parallel DFT gradients using the Fourier Transform Coulomb method | 4.9 | 8 | Citations (PDF) |
| 34 | High accuracy benchmark calculations on the benzene dimer potential energy surface | 2.8 | 271 | Citations (PDF) |
| 35 | H2, Ne, and N2Energies of Encapsulation into C60Evaluated with the MPWB1K Functional | 5.1 | 96 | Citations (PDF) |
| 36 | The Interpretation of Compliance Constants and Their Suitability for Characterizing Hydrogen Bonds and Other Weak Interactions | 15.0 | 46 | Citations (PDF) |
| 37 | Ligand Redox Effects in the Synthesis, Electronic Structure, and Reactivity of an Alkyl−Alkyl Cross-Coupling Catalyst | 15.0 | 458 | Citations (PDF) |
| 38 | A new parallel algorithm of MP2 energy calculations | 4.9 | 70 | Citations (PDF) |
| 39 | Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules | 4.9 | 16 | Citations (PDF) |
| 40 | Importance of Tensor Asymmetry for the Analysis of2H NMR Spectra from Deuterated Aromatic Rings | 15.0 | 19 | Citations (PDF) |
| 41 | An efficient atomic orbital based second-order Møller–Plesset gradient program | 2.8 | 28 | Citations (PDF) |
| 42 | Fock matrix dynamics | 2.8 | 97 | Citations (PDF) |
| 43 | Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives | 2.4 | 12 | Citations (PDF) |
| 44 | The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers† | 2.5 | 57 | Citations (PDF) |
| 45 | Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method† | 2.5 | 14 | Citations (PDF) |
| 46 | Parallel stored-integral and semidirect Hartree–Fock and DFT methods with data compression | 4.9 | 11 | Citations (PDF) |
| 47 | Assessment of the OLYP and O3LYP density functionals for first-row transition metals | 4.9 | 70 | Citations (PDF) |
| 48 | An improved 6-31G* basis set for first-row transition metals | 2.8 | 169 | Citations (PDF) |
| 49 | Combined Experimental/Theoretical Refinement of Indole Ring Geometry Using Deuterium Magnetic Resonance and ab Initio Calculations | 15.0 | 25 | Citations (PDF) |
| 50 | C−H···O Hydrogen Bond between N-Methyl Maleimide and Dimethyl Sulfoxide: A Combined NMR and Ab Initio Study | 2.5 | 46 | Citations (PDF) |
| 51 | Assessment of density functional methods for nuclear magnetic resonance shielding calculations | 2.8 | 77 | Citations (PDF) |
| 52 | Second-order Møller–Plesset calculations with dual basis sets | 2.8 | 101 | Citations (PDF) |
| 53 | Assessment of the Handy–Cohen optimized exchange density functional for organic reactions | 2.8 | 137 | Citations (PDF) |
| 54 | Backbone Structure Confirmation and Side Chain Conformation Refinement of a Bradykinin Mimic BKM-824 by Comparing Calculated1H,13C and19F Chemical Shifts with Experiment | 2.8 | 3 | Citations (PDF) |
| 55 | Theoretical and Experimental Study of the Vibrational Spectra of the α, β, and δ Phases of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) | 2.7 | 71 | Citations (PDF) |
| 56 | Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory | 2.8 | 78 | Citations (PDF) |
| 57 | The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis | 2.8 | 98 | Citations (PDF) |
| 58 | Accurate prediction of proton chemical shifts. II. Peptide analogues | 4.9 | 35 | Citations (PDF) |
| 59 | An efficient parallel algorithm for the calculation of canonical MP2 energies | 4.9 | 40 | Citations (PDF) |
| 60 | Newtonian molecular dynamics in general curvilinear internal coordinates | 2.8 | 12 | Citations (PDF) |
| 61 | Reply to the comments on `Efficient calculation of canonical MP2 energies' by A. Köhn and C. Hättig | 2.8 | 3 | Citations (PDF) |
| 62 | Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I | 2.5 | 111 | Citations (PDF) |
| 63 | Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons | 4.9 | 49 | Citations (PDF) |
| 64 | Efficient calculation of canonical MP2 energies | 2.8 | 43 | Citations (PDF) |
| 65 | A low-scaling method for second order Møller–Plesset calculations | 2.8 | 91 | Citations (PDF) |
| 66 | Efficient geometry optimization of molecular clusters | 4.9 | 20 | Citations (PDF) |
| 67 | Geometry optimization of large biomolecules in redundant internal coordinates | 2.8 | 52 | Citations (PDF) |
| 68 | Density functional implementation of a Gaussian-weighted operator for spin densities | 2.7 | 7 | Citations (PDF) |
| 69 | Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules | 2.8 | 66 | Citations (PDF) |
| 70 | GIAO Nuclear Magnetic Shielding Tensors in Free Base Porphyrin and in Magnesium and Zinc Metalloporphyrins | 2.5 | 25 | Citations (PDF) |
| 71 | DFT-SQM Force Field for Nickel Porphine: Intrinsic Ruffling | 2.5 | 110 | Citations (PDF) |
| 72 | Stability of Novel Oxo- and Chloro-Substituted Trioxanes | 15.0 | 7 | Citations (PDF) |
| 73 | Multipole approximation of distant pair energies in local MP2 calculations | 2.8 | 196 | Citations (PDF) |
| 74 | Raman spectrum of coronene: a scaled quantum mechanical force field study | 1.9 | 23 | Citations (PDF) |
| 75 | Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants | 4.9 | 38 | Citations (PDF) |
| 76 | Integral transformation with low-order scaling for large local second-order M�ller-Plesset calculations | 4.9 | 78 | Citations (PDF) |
| 77 | The unrestricted natural orbital-restricted active space method: methodology and implementation | 1.3 | 19 | Citations (PDF) |
| 78 | Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory | 2.8 | 213 | Citations (PDF) |
| 79 | Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields | 2.5 | 501 | Citations (PDF) |
| 80 | An efficient direct method for geometry optimization of large molecules in internal coordinates | 2.8 | 54 | Citations (PDF) |
| 81 | The size consistency of multi-reference Møller–Plesset perturbation theory | 2.4 | 35 | Citations (PDF) |
| 82 | The inner-hydrogen migration in free base porphyrin | 1.3 | 65 | Citations (PDF) |
| 83 | Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan | 4.9 | 40 | Citations (PDF) |
| 84 | Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization | 4.9 | 76 | Citations (PDF) |
| 85 | Ab initio geometry optimization for large molecules | 4.9 | 161 | Citations (PDF) |
| 86 | Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals | 3.1 | 208 | Citations (PDF) |
| 87 | Considerations regarding the local treatment of Laplace transform MPPT | 2.8 | 15 | Citations (PDF) |
| 88 | Geometry optimization of atomic microclusters using inverse‐power distance coordinates | 2.8 | 24 | Citations (PDF) |
| 89 | Vibrational Assignment and Definite Harmonic Force Field for Porphine. 2. Comparison with Nonresonance Raman Data | 3.1 | 95 | Citations (PDF) |
| 90 | Chemical shift anisotropies in silicon containing three-membered rings. An ab initio study | 2.8 | 13 | Citations (PDF) |
| 91 | An accurate in-plane force field for porphine. A scaled quantum mechanical study | 2.8 | 66 | Citations (PDF) |
| 92 | Possibilities and limitations of ab initio calculation of vibrational spectra | 4.2 | 57 | Citations (PDF) |
| 93 | A new grid-based method for the direct computation of excited molecular vibrational states: test application to formaldehyde | 1.3 | 39 | Citations (PDF) |
| 94 | Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results | 2.8 | 85 | Citations (PDF) |
| 95 | Modeling localized electron pair correlation energies | 2.8 | 15 | Citations (PDF) |
| 96 | Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins | 15.0 | 94 | Citations (PDF) |
| 97 | Basis set and correlation effects in the calculation of selenium NMR shieldings | 2.8 | 37 | Citations (PDF) |
| 98 | Can (semi)local density functional theory account for the London dispersion forces? | 2.8 | 990 | Citations (PDF) |
| 99 | Structure and fundamental vibrations of phenoxyl radical | 2.8 | 84 | Citations (PDF) |
| 100 | Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection | 4.9 | 288 | Citations (PDF) |
| 101 | Building a database of force constants based on scaled ab initio (SQM) results. I. Chlorobenzenes | 0.2 | 16 | Citations (PDF) |
| 102 | Complete assignment of vibrational spectra of 1,5-cyclooctadiene—a theoretical and experimental infrared and Raman study | 0.2 | 13 | Citations (PDF) |
| 103 | Half-projected Hartree-Fock natural orbitals for definingCAS-SCF active spaces | 2.0 | 33 | Citations (PDF) |
| 104 | The tautomers of uracil: A local correlation treatment | 2.0 | 36 | Citations (PDF) |
| 105 | Theoretical study on the structures, force field, and vibrational spectra of cyclooctatetraene and cyclooctatetraene-d8 | 0.2 | 8 | Citations (PDF) |
| 106 | Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer | 2.8 | 227 | Citations (PDF) |
| 107 | Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the31P nuclear magnetic resonance shielding tensor in PH3 | 2.8 | 21 | Citations (PDF) |
| 108 | The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces | 15.0 | 943 | Citations (PDF) |
| 109 | The geometries of chlorobenzenes as obtained from ab initio calculations empirically corrected by offset forces | 1.3 | 4 | Citations (PDF) |
| 110 | Ab initio evidence for the stepwise mechanism of the McLafferty rearrangement of the butanal radical cation | 4.9 | 11 | Citations (PDF) |
| 111 | A space-saving modification of Davidson's eigenvector algorithm | 4.9 | 106 | Citations (PDF) |
| 112 | Ab initio prediction of vibrational spectra: A database approach | 2.6 | 71 | Citations (PDF) |
| 113 | Methods for finding unrestricted Hartree-Fock solutions and multiple solutions | 3.1 | 30 | Citations (PDF) |
| 114 | Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations | 15.0 | 6,657 | Citations (PDF) |
| 115 | Characters for symmetric and antisymmetric higher powers of representations: Application to the number of anharmonic force constants in symmetrical molecules | 4.9 | 13 | Citations (PDF) |
| 116 | The 7-Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure | 4.7 | 38 | Citations (PDF) |
| 117 | Natural charge densities for the evaluation of MC-SCF energy derivatives without density matrix transformation | 2.8 | 1 | Citations (PDF) |
| 118 | Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions | 2.8 | 224 | Citations (PDF) |
| 119 | The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method | 2.8 | 217 | Citations (PDF) |
| 120 | Das 7‐Norbornadienyl‐Kation: die NMR/IGLO‐Bestätigung seiner mit ab‐initio‐Methoden berechneten Struktur | 1.4 | 26 | Citations (PDF) |
| 121 | UHF natural orbitals for defining and starting MC‐SCF calculations | 2.8 | 258 | Citations (PDF) |
| 122 | The local correlation treatment. II. Implementation and tests | 2.8 | 262 | Citations (PDF) |
| 123 | Vibrational energy levels of methyl fluoride | 2.8 | 48 | Citations (PDF) |
| 124 | Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method | 2.8 | 457 | Citations (PDF) |
| 125 | Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene | 1.3 | 35 | Citations (PDF) |
| 126 | Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory | 2.8 | 167 | Citations (PDF) |
| 127 | Direct inversion in the iterative subspace (DIIS) optimization of open‐shell, excited‐state, and small multiconfiguration SCF wave functions | 2.8 | 140 | Citations (PDF) |
| 128 | The ring puckering potential of oxetane: local correlation results | 2.8 | 12 | Citations (PDF) |
| 129 | A test of the approximate coupled cluster doubles approximation | 2.8 | 14 | Citations (PDF) |
| 130 | Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory | 0.0 | 533 | Citations (PDF) |
| 131 | Vibrational energy levels of hydrogen cyanide | 2.8 | 76 | Citations (PDF) |
| 132 | Local configuration interaction: An efficient approach for larger molecules | 2.8 | 444 | Citations (PDF) |
| 133 | Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene | 15.0 | 125 | Citations (PDF) |
| 134 | An efficient reformulation of the closed‐shell self‐consistent electron pair theory | 2.8 | 179 | Citations (PDF) |
| 135 | The adiabatic correction to molecular potential surfaces in the SCF approximation | 2.8 | 111 | Citations (PDF) |
| 136 | The computed force constants and vibrational spectra of cubane | 1.3 | 25 | Citations (PDF) |
| 137 | Geometry optimization by direct inversion in the iterative subspace | 4.2 | 525 | Citations (PDF) |
| 138 | On the calculation of elastic electron scattering cross sections from molecular wavefunctions: CF4 and CH4 | 1.3 | 10 | Citations (PDF) |
| 139 | Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine | 15.0 | 134 | Citations (PDF) |
| 140 | Localizability of dynamic electron correlation | 2.8 | 798 | Citations (PDF) |
| 141 | Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene | 15.0 | 1,517 | Citations (PDF) |
| 142 | A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3 | 2.8 | 107 | Citations (PDF) |
| 143 | Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions | 2.8 | 227 | Citations (PDF) |
| 144 | Ab initio Hartree–Fock calculation of the elastic electron scattering cross section of sulphur hexafluoride | 2.8 | 19 | Citations (PDF) |
| 145 | Theoretical equilibrium geometry, vibrational frequencies and the first electronic transition energy of HCC | 2.4 | 36 | Citations (PDF) |
| 146 | Variational formulation and gradient evaluation for coupled electron pair approximations: A model study | 2.0 | 1 | Citations (PDF) |
| 147 | The molecular structure, vibrational force field, spectral frequencies, and infrared intensities of CH3POF2 | 1.3 | 32 | Citations (PDF) |
| 148 | The structure of some nitrogen heteroaromatics | 1.3 | 41 | Citations (PDF) |
| 149 | Force field and vibrational assignment for cyclobutane from a combination of ab initio calculations and experimental data | 1.3 | 36 | Citations (PDF) |
| 150 | Structures of some fluorinated benzenes determined byab initio computation | 4.9 | 55 | Citations (PDF) |
| 151 | Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information | 2.8 | 440 | Citations (PDF) |
| 152 | Convergence acceleration of iterative sequences. the case of scf iteration | 2.8 | 2,369 | Citations (PDF) |
| 153 | The molecular structure of toluene | 4.2 | 73 | Citations (PDF) |
| 154 | Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN | 15.0 | 32 | Citations (PDF) |
| 155 | The geometry of some amides obtained from ab initio calculations | 4.2 | 79 | Citations (PDF) |
| 156 | Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives | 15.0 | 2,090 | Citations (PDF) |
| 157 | Investigation of the basis of the valence shell electron pair repulsion model by ab initio calculation of geometry variations in a series of tetrahedral and related molecules | 15.0 | 71 | Citations (PDF) |
| 158 | Cubic force constants and equilibrium geometry of methane from Hartree–Fock and correlated wavefunctions | 2.8 | 236 | Citations (PDF) |
| 159 | Ab initio investigation of geometry changes during inversion of NH3, NH2F, NHF2, NF3 and PH3, PH2F, PHF2, PF3 | 2.8 | 49 | Citations (PDF) |
| 160 | Ab initioHartree-Fock calculation of the force constants and geometry of HNF2and H2NF | 2.4 | 37 | Citations (PDF) |
| 161 | The tilt and asymmetry of methyl groups in asymmetric environments | 15.0 | 66 | Citations (PDF) |
| 162 | The in-plane force field of nitryl fluoride | 2.4 | 8 | Citations (PDF) |
| 163 | Force constants, vibrational assignment and geometry of methyl amine from hartree—fock calculations | 4.2 | 38 | Citations (PDF) |
| 164 | Ab initiocalculation of force constants for the linear molecules HCN, FCN, (CN)2and the ion N2F+ | 2.4 | 38 | Citations (PDF) |
| 165 | Ab initio study of the force constants of inorganic molecules ONF and NF3 | 1.3 | 30 | Citations (PDF) |
| 166 | Vibrational assignment of SF4 | 4.2 | 12 | Citations (PDF) |
| 167 | Comparison of theab initioforce constants of ethane, ethylene and acetylene | 2.4 | 122 | Citations (PDF) |
| 168 | Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method | 0.0 | 15 | Citations (PDF) |
| 169 | Force Constants and Dipole Moment Derivatives of Ammonia from Hartree‐Fock Calculations | 2.8 | 80 | Citations (PDF) |
