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Semiempirical quantum–chemical methods
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Analytical second derivatives of the energy in MNDO methods
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Consistent modifications of SINDO1: I. Approximations and parameters
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Consistent modifications of SINDO1: II. Applications to first- and second-row elements
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199909)20:12<1220::aid-jcc3>3.0.co;2-#openalex-snapshot
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O
inferredcites →https://doi.org/10.1002/(sici)1096-987x(200005)21:7<572::aid-jcc6>3.0.co;2-xopenalex-snapshot
Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case
inferredcites →https://doi.org/10.1002/(sici)1097-461x(1996)58:2<133::aid-qua2>3.0.co;2-zopenalex-snapshot
Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations
inferredcites →https://doi.org/10.1002/9780470125786.ch2openalex-snapshot
Semiempirical Molecular Orbital Methods
inferredcites →https://doi.org/10.1002/9780470141526.ch10openalex-snapshot
Perspectives on Semiempirical Molecular Orbital Theory
inferredcites →https://doi.org/10.1002/anie.200602711openalex-snapshot
High‐Accuracy Computation of Reaction Barriers in Enzymes
inferredcites →https://doi.org/10.1002/anie.200802019openalex-snapshot
QM/MM Methods for Biomolecular Systems
inferredcites →https://doi.org/10.1002/anie.201008146openalex-snapshot
Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands
inferredcites →https://doi.org/10.1002/anie.201207628openalex-snapshot
Photoinduced Ultrafast Wolff Rearrangement: A Non‐Adiabatic Dynamics Perspective
inferredcites →https://doi.org/10.1002/anie.201300158openalex-snapshot
Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules
inferredcites →https://doi.org/10.1002/cphc.200900030openalex-snapshot
Photoinduced Nonadiabatic Dynamics of 9H‐Guanine
inferredcites →https://doi.org/10.1002/cphc.201001054openalex-snapshot
QM/MM Nonadiabatic Decay Dynamics of 9H‐Adenine in Aqueous Solution
inferredcites →https://doi.org/10.1002/cphc.201100540openalex-snapshot
Empirical Hydrogen‐Bond Potential Functions—An Old Hat Reconditioned
inferredcites →https://doi.org/10.1002/jcc.10162openalex-snapshot
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
inferredcites →https://doi.org/10.1002/jcc.10210openalex-snapshot
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach
inferredcites →https://doi.org/10.1002/jcc.10356openalex-snapshot
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
inferredcites →https://doi.org/10.1002/jcc.20425openalex-snapshot
RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
inferredcites →https://doi.org/10.1002/jcc.20495openalex-snapshot
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
inferredcites →https://doi.org/10.1002/jcc.22952openalex-snapshot
Monomeric adenine decay dynamics influenced by the DNA environment
inferredcites →https://doi.org/10.1002/jcc.540030214openalex-snapshot
Fast semiempirical calculations
inferredcites →https://doi.org/10.1002/jcc.540100208openalex-snapshot
Optimization of parameters for semiempirical methods I. Method
inferredcites →https://doi.org/10.1002/jcc.540100209openalex-snapshot
Optimization of parameters for semiempirical methods II. Applications
inferredcites →https://doi.org/10.1002/jcc.540140704openalex-snapshot
Beyond the MNDO model: Methodical considerations and numerical results
inferredcites →https://doi.org/10.1002/qua.560320209openalex-snapshot
Development and parametrization of sindo1 for second‐row elements
inferredcites →https://doi.org/10.1002/wcms.1094openalex-snapshot
Density‐functional tight binding—an approximate density‐functional theory method
inferredcites →https://doi.org/10.1002/wcms.1141openalex-snapshot
Intermediate neglect of differential overlap for spectroscopy
inferredcites →https://doi.org/10.1002/wcms.1156openalex-snapshot
Density functional tight binding: application to organic and biological molecules
inferredcites →https://doi.org/10.1007/128_2006_084openalex-snapshot
QM/MM Methods for Biological Systems
inferredcites →https://doi.org/10.1007/bf00128336openalex-snapshot
MOPAC: A semiempirical molecular orbital program
inferredcites →https://doi.org/10.1007/bf00528484openalex-snapshot
An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines
inferredcites →https://doi.org/10.1007/bf00547605openalex-snapshot
An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides
inferredcites →https://doi.org/10.1007/bf00548085openalex-snapshot
A semiempirical model for the two-center repulsion integrals in the NDDO approximation
inferredcites →https://doi.org/10.1007/bf00574898openalex-snapshot
SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization
inferredcites →https://doi.org/10.1007/bf01113550openalex-snapshot
Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment
inferredcites →https://doi.org/10.1007/bf01134863openalex-snapshot
Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results
inferredcites →https://doi.org/10.1007/bf01339530openalex-snapshot
Quantentheoretische Beitr�ge zum Benzolproblem
inferredcites →https://doi.org/10.1007/pl00010736openalex-snapshot
Nucleus-Independent Chemical Shifts from Semiempirical Calculations
inferredcites →https://doi.org/10.1007/s00214-004-0610-3openalex-snapshot
Theory and range of modern semiempirical molecular orbital methods
inferredcites →https://doi.org/10.1007/s00214-005-0647-yopenalex-snapshot
Generic implementation of semi-analytical CI gradients for NDDO-type methods
inferredcites →https://doi.org/10.1007/s002140050271openalex-snapshot
Analytical first derivatives of the energy for small CI expansions
inferredcites →https://doi.org/10.1007/s002149900083openalex-snapshot
Orthogonalization corrections for semiempirical methods
inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1007/s00894-012-1667-xopenalex-snapshot
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
inferredcites →https://doi.org/10.1016/0009-2614(94)01450-aopenalex-snapshot
Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions
inferredcites →https://doi.org/10.1016/0022-2836(76)90311-9openalex-snapshot
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
inferredcites →https://doi.org/10.1016/0166-1280(90)85012-copenalex-snapshot
An efficient procedure for calculating the molecular gradient, using SCF-CI semiempirical wavefunctions with a limited number of configurations
inferredcites →https://doi.org/10.1016/b978-044451719-7/50064-0openalex-snapshot
Semiempirical quantum-chemical methods in computational chemistry
inferredcites →https://doi.org/10.1016/j.chemphys.2008.01.044openalex-snapshot
Implementation of surface hopping molecular dynamics using semiempirical methods
inferredcites →https://doi.org/10.1016/s0009-2614(00)00215-3openalex-snapshot
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions
inferredcites →https://doi.org/10.1016/s0040-4020(01)86235-9openalex-snapshot
Semiempirical methods: current status and perspectives
inferredcites →https://doi.org/10.1016/s0166-1280(00)00581-9openalex-snapshot
Quo Vadis semiempirical MO-theory?
inferredcites →https://doi.org/10.1021/cr0505627openalex-snapshot
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
inferredcites →https://doi.org/10.1021/ct100030jopenalex-snapshot
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
inferredcites →https://doi.org/10.1021/ct200199wopenalex-snapshot
Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
inferredcites →https://doi.org/10.1021/ct200434aopenalex-snapshot
Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules
inferredcites →https://doi.org/10.1021/ct2004808openalex-snapshot
Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface
inferredcites →https://doi.org/10.1021/ct3001798openalex-snapshot
Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU–GPU Computing Platform
inferredcites →https://doi.org/10.1021/ct300303sopenalex-snapshot
Cooperating Dinitrogen and Phenyl Rotations in trans- Azobenzene Photoisomerization
inferredcites →https://doi.org/10.1021/ct3004645openalex-snapshot
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
inferredcites →https://doi.org/10.1021/ct400224nopenalex-snapshot
Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models
inferredcites →https://doi.org/10.1021/ct700248kopenalex-snapshot
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
inferredcites →https://doi.org/10.1021/ct900489gopenalex-snapshot
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
inferredcites →https://doi.org/10.1021/ct900541nopenalex-snapshot
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
inferredcites →https://doi.org/10.1021/j100017a017openalex-snapshot
Excited States of the Bacteriochlorophyll b Dimer of Rhodopseudomonas viridis: A QM/MM Study of the Photosynthetic Reaction Center That Includes MM Polarization
inferredcites →https://doi.org/10.1021/j100165a009openalex-snapshot
Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters
inferredcites →https://doi.org/10.1021/ja00010a012openalex-snapshot
MNDO study of large carbon clusters
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/ja00396a021openalex-snapshot
The MNDOC method, a correlated version of the MNDO model
inferredcites →https://doi.org/10.1021/ja00457a004openalex-snapshot
Ground states of molecules. 38. The MNDO method. Approximations and parameters
inferredcites →https://doi.org/10.1021/ja00457a005openalex-snapshot
Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen
inferredcites →https://doi.org/10.1021/ja00839a001openalex-snapshot
Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method
inferredcites →https://doi.org/10.1021/ja039556nopenalex-snapshot
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
inferredcites →https://doi.org/10.1021/ja208496sopenalex-snapshot
Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore
inferredcites →https://doi.org/10.1021/ja2103839openalex-snapshot
Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer–Villiger Reaction
inferredcites →https://doi.org/10.1021/jp0700130openalex-snapshot
Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective
inferredcites →https://doi.org/10.1021/jp2117888openalex-snapshot
Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile
inferredcites →https://doi.org/10.1021/jp8033402openalex-snapshot
Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study
inferredcites →https://doi.org/10.1021/jp809085hopenalex-snapshot
Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods
inferredcites →https://doi.org/10.1021/jp952148oopenalex-snapshot
Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group
inferredcites →https://doi.org/10.1021/jp980966lopenalex-snapshot
Electronic Excitations in Aggregates of Bacteriochlorophylls
inferredcites →https://doi.org/10.1021/jz200474gopenalex-snapshot
Chiral Pathways and Periodic Decay in cis -Azobenzene Photodynamics
inferredcites →https://doi.org/10.1039/b718795eopenalex-snapshot
OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
inferredcites →https://doi.org/10.1039/c2cp40300eopenalex-snapshot
Nonadiabatic decay dynamics of 9H-guanine in aqueous solution
inferredcites →https://doi.org/10.1039/c2cp41817gopenalex-snapshot
Photochemical dynamics of E-iPr-furylfulgide
inferredcites →https://doi.org/10.1039/c2cp41867copenalex-snapshot
Nonadiabatic dynamics of a truncated indigo model
inferredcites →https://doi.org/10.1039/tf9534901375openalex-snapshot
Electron interaction in unsaturated hydrocarbons
inferredcites →https://doi.org/10.1063/1.1497645openalex-snapshot
A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian
inferredcites →https://doi.org/10.1063/1.1698929openalex-snapshot
A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.
inferredcites →https://doi.org/10.1063/1.1699030openalex-snapshot
A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II
inferredcites →https://doi.org/10.1063/1.1701475openalex-snapshot
Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures
inferredcites →https://doi.org/10.1063/1.1712233openalex-snapshot
Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap
inferredcites →https://doi.org/10.1063/1.1727227openalex-snapshot
Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems
inferredcites →https://doi.org/10.1063/1.1734456openalex-snapshot
An Extended Hückel Theory. I. Hydrocarbons
inferredcites →https://doi.org/10.1063/1.2889385openalex-snapshot
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
inferredcites →https://doi.org/10.1063/1.2973541openalex-snapshot
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.447489openalex-snapshot
On the evaluation of analytic energy derivatives for correlated wave functions
inferredcites →https://doi.org/10.1063/1.459170openalex-snapshot
Molecular dynamics with electronic transitions
inferredcites →https://doi.org/10.1063/1.470549openalex-snapshot
A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules
inferredcites →https://doi.org/10.1063/1.471382openalex-snapshot
Semiempirical molecular orbital calculations with linear system size scaling
inferredcites →https://doi.org/10.1063/1.472136openalex-snapshot
Linear-scaling semiempirical quantum calculations for macromolecules
inferredcites →https://doi.org/10.1063/1.473579openalex-snapshot
Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations
inferredcites →https://doi.org/10.1063/1.474404openalex-snapshot
Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms
inferredcites →https://doi.org/10.1103/physrevb.47.10891openalex-snapshot
Density-matrix electronic-structure method with linear system-size scaling
inferredcites →https://doi.org/10.1103/physrevb.58.7260openalex-snapshot
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
inferredcites →https://doi.org/10.1139/v09-092openalex-snapshot
Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Molecular Modelling of Structure Direction Phenomena
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From Chemical Similarity to Ionization Efficiency and Beyond: Toward Semi-Quantitative Analysis of Small Molecules and Its Integration in Non-targeted Screening
inferred← citeshttps://doi.org/10.1007/978-3-031-51443-2_6openalex-snapshot
Semiempirical Calculations
inferred← citeshttps://doi.org/10.1007/978-3-319-30916-3_6openalex-snapshot
Semiempirical Calculations
inferred← citeshttps://doi.org/10.1007/978-81-322-1780-0_6openalex-snapshot
Representation, Fingerprinting, and Modelling of Chemical Reactions
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A Theoretical Review on Challenges and Solutions of the Free Radical Scavenging Capability of Single-Walled Carbon Nanotubes (SWCNTs)
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Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge
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Spectral and Thermal Analysis of the Morse Potential within the Dunkl Formalism: Analytical Approximations and Applications
inferred← citeshttps://doi.org/10.1007/s00894-015-2694-1openalex-snapshot
Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes
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EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics
inferred← citeshttps://doi.org/10.1007/s00894-026-06653-3openalex-snapshot
Computational chemistry methods based on MNDO and tools for improving their accuracy
inferred← citeshttps://doi.org/10.1007/s10698-018-09329-wopenalex-snapshot
Re-evaluating semi-empirical computer simulations in quantum chemistry
inferred← citeshttps://doi.org/10.1007/s10822-025-00701-5openalex-snapshot
Evaluation of Protein-Ligand binding interactions of alkaline phosphatase inhibitors by Quantum-Mechanical methods
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Empirical charge model taking into account the inductive effect to describe electrostatic interactions in compounds relevant to medicinal chemistry: assessment of applicability
inferred← citeshttps://doi.org/10.1007/s11224-022-02102-yopenalex-snapshot
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules
inferred← citeshttps://doi.org/10.1007/s11244-021-01493-2openalex-snapshot
Computational Study of Homogeneous Multimetallic Cooperative Catalysis
inferred← citeshttps://doi.org/10.1007/s11704-024-3784-yopenalex-snapshot
MetaGIN: a lightweight framework for molecular property prediction
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Two-color spectroscopy of UV excited ssDNA complex with a single-wall nanotube photoluminescence probe: Fast relaxation by nucleobase autoionization mechanism
inferred← citeshttps://doi.org/10.1007/s12633-025-03378-5openalex-snapshot
Comprehensive Analysis of Silane Coatings on Carbon Steel: From Microscopy to Quantum Chemistry
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Nonadiabatic molecular dynamics with classical trajectories
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Electronic structure approximations: Semiempirical, ab initio, and density functional theory
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Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs)
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Computational Glycobiology: Mechanistic Studies of Carbohydrate-Active Enzymes and Implication for Inhibitor Design
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QM/MM Calculations on Proteins
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Toward Determining ATPase Mechanism in ABC Transporters
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Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation
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Recent advances in machine learning and coarse-grained potentials for biomolecular simulations
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Characterization of the binding interaction between atrazine and human serum albumin: Fluorescence spectroscopy, molecular dynamics and quantum biochemistry
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The chemical consequences of the gradual decrease of the ionic radius along the Ln-series
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Reaction mechanisms and rational design of MOF catalysts: insights from microscopic simulations
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The role of first principles simulations in studying (bio)catalytic processes
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Nonadiabatic dynamics simulations of photoexcited urocanic acid
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Performance analysis of activation functions in molecular property prediction using Message Passing Graph Neural Networks
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Designing carbon dots for enhanced photo-catalysis: Challenges and opportunities
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Fundamental relationships between elementary functionals in quantum chemistry. An application for H2 and H2+
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Structural deterioration of calcium aluminosilicate hydrate by sulfate attack: Atomic processes of Al-Si chain breaking
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Fortnet, a software package for training Behler-Parrinello neural networks
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The singlet–triplet energy splitting of π-nucleophiles as a measure of their reaction rate with electrophilic partners
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Efficient determination of excitation energies and absorption spectra for quantum dots and large systems from ab initio data
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Enhanced semiempirical QM methods for biomolecular interactions
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Revisiting hollow all-carbon structures: Aromaticity and kinetic stability
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A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
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In silico toxicity evaluation of Salubrinal and its analogues
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Assessment of property estimation methods for the thermodynamics of carbon dioxide-based products
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Mathematical and computational modeling of nano-engineered drug delivery systems
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Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants
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Deciphering Photoreceptors Through Atomistic Modeling from Light Absorption to Conformational Response
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Theoretical exploration of the mechanism of α-pinene hydrogenation
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Prediction of absorption wavelengths using a combination of semi-empirical quantum mechanics simulations and quantitative structure–property relationship modeling approaches
inferred← citeshttps://doi.org/10.1016/j.nantod.2020.101057openalex-snapshot
Nexus between in silico and in vivo models to enhance clinical translation of nanomedicine
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DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for anti-cancer applications
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Real-Time Time-Dependent Electronic Structure Theory
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00074openalex-snapshot
Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00107openalex-snapshot
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00347openalex-snapshot
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00507openalex-snapshot
Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00577openalex-snapshot
Noncovalent Interactions by Quantum Monte Carlo
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Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00931openalex-snapshot
Uncertainty Quantification for In Silico Chemistry
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00440openalex-snapshot
Metal Ion Modeling Using Classical Mechanics
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00770openalex-snapshot
Capturing Chemistry in Action with Electrons: Realization of Atomically Resolved Reaction Dynamics
inferred← citeshttps://doi.org/10.1021/acs.chemrev.7b00649openalex-snapshot
Chemi- and Bioluminescence of Cyclic Peroxides
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00244openalex-snapshot
Multireference Approaches for Excited States of Molecules
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00447openalex-snapshot
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00496openalex-snapshot
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c02292openalex-snapshot
Gas-Phase Thermochemistry of MX3 and M2X6 (M = Sc, Y; X = F, Cl, Br, I) from a Composite Reaction-Based Approach: Homolytic versus Heterolytic Cleavage
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00556openalex-snapshot
Gas Phase Silver Thermochemistry from First Principles
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00597openalex-snapshot
Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00605openalex-snapshot
Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00243openalex-snapshot
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00201openalex-snapshot
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00245openalex-snapshot
Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01066openalex-snapshot
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01128openalex-snapshot
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00334openalex-snapshot
A Bond-Energy/Bond-Order and Populations Relationship
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00578openalex-snapshot
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00024openalex-snapshot
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00234openalex-snapshot
Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00491openalex-snapshot
Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00710openalex-snapshot
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00778openalex-snapshot
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00539openalex-snapshot
Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01063openalex-snapshot
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01330openalex-snapshot
PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01489openalex-snapshot
Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01694openalex-snapshot
The Atomic Density-Based Tight-Binding (aTB) Model: A Robust and Accurate Semiempirical Method Parametrized for H–Ra; Applied to Structures, Vibrational Frequencies, Noncovalent Interactions, and Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00022openalex-snapshot
Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00141openalex-snapshot
Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00382openalex-snapshot
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix–Matrix Multiplication Algorithm for Matrices with Decay
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01046openalex-snapshot
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01047openalex-snapshot
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00247openalex-snapshot
Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00752openalex-snapshot
Δ-Machine Learning of Polarizability Tensors Using a Dipole Interaction Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00828openalex-snapshot
Symmetric Group Semiempirical Valence Bond Method for Large Conjugated Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01002openalex-snapshot
Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01482openalex-snapshot
Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01696openalex-snapshot
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00403openalex-snapshot
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00876openalex-snapshot
Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00915openalex-snapshot
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01034openalex-snapshot
Periodic GFN2- x TB in CP2K: Multipolar Ewald Electrostatics, k-Point Sampling, and Transferability Benchmarks for Solids
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00118openalex-snapshot
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00235openalex-snapshot
Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00335openalex-snapshot
Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00870openalex-snapshot
Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01158openalex-snapshot
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00018openalex-snapshot
Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00643openalex-snapshot
Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00873openalex-snapshot
A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01058openalex-snapshot
Second-Order Dispersion Energy Based on Multireference Description of Monomers
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01176openalex-snapshot
GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01265openalex-snapshot
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00975openalex-snapshot
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01296openalex-snapshot
Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08945openalex-snapshot
Conformational Control of the Photodynamics of a Bilirubin Dipyrrinone Subunit: Femtosecond Spectroscopy Combined with Nonadiabatic Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02362openalex-snapshot
Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c10144openalex-snapshot
Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c05782openalex-snapshot
Parametrization of the PM7 Semiempirical Quantum Mechanical Method for Silver Nanoclusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06965openalex-snapshot
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c06191openalex-snapshot
First-Principles Calculations of Excited-State Decay Rate Constants in Organic Fluorophores
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c07865openalex-snapshot
Modeling of High-Harmonic Generation in the C60 Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c06773openalex-snapshot
Computational Study on the Dynamics of a Bis(benzoxazole)-Based Overcrowded Alkene
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b02015openalex-snapshot
The Representation and Parametrization of Orthogonal Matrices
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02171openalex-snapshot
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03307openalex-snapshot
DIALECT, a Software Package for Exciton Spectra and Dynamics in Large Molecular Assemblies from Weak to Strong Light–Matter Coupling Regimes
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01240openalex-snapshot
Substituent Effects on Excited-State Relaxation of N , N ′-Bis(salicylidene)- p -phenylenediamine: A Comparative Study of BSP and S-BSP
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02347openalex-snapshot
QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b11474openalex-snapshot
Accuracy of the PM6 and PM7 Methods on Bare and Thiolate-Protected Gold Nanoclusters
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c06924openalex-snapshot
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c05103openalex-snapshot
Structural Properties of Metal–Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11879openalex-snapshot
Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c01307openalex-snapshot
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01929openalex-snapshot
Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03698openalex-snapshot
Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00186openalex-snapshot
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c01146openalex-snapshot
Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b02575openalex-snapshot
Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00089openalex-snapshot
Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5c00801openalex-snapshot
Pharmacoinformatics in Drug–Excipient Interactions
inferred← citeshttps://doi.org/10.1021/acsnano.4c07198openalex-snapshot
Toward Modeling the Complexity of the Chemical Mechanism in SERS
inferred← citeshttps://doi.org/10.1021/acsomega.6c07144openalex-snapshot
Competing Isomerization Channels and Rotor Selectivity in a Third-Generation Molecular Motor: Insights from Nonadiabatic Dynamics
inferred← citeshttps://doi.org/10.1021/cr5004419openalex-snapshot
The ONIOM Method and Its Applications
inferred← citeshttps://doi.org/10.1021/cr500488popenalex-snapshot
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
inferred← citeshttps://doi.org/10.1021/cr500628bopenalex-snapshot
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
inferred← citeshttps://doi.org/10.1021/ct4009624openalex-snapshot
Reaction Path Force Matching: A New Strategy of Fitting Specific Reaction Parameters for Semiempirical Methods in Combined QM/MM Simulations
inferred← citeshttps://doi.org/10.1021/ct500717uopenalex-snapshot
INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules
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