yusuke1997/dblp-id-title huggingface dataset:
Nine questions on energy decomposition analysis
Theoretical investigation on redox-switchable second-order nonlinear optical responses of push-pull Cp*CoEt 2 C 2 B 4 H 3 -expanded (metallo)porphyrins
On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations
New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy
Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies
[10]annulene: Electrocyclization mechanisms
On low-lying excited states of extended nanographenes
Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
A combinatorial study of full Heusler alloys by first-principles computational methods
On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics
Parallel pseudospectral electronic structure: II. Localized Møller-Plesset calculations
Many-body effects on structure and dynamics of aqueous ionic solutions
Monte Carlo simulations of Na atoms in dynamically disordered Ar systems: Solid, liquid, and critical-point fluid Ar
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose
Machine-learning descriptor search on the density of states profile of bimetallic alloy systems and comparison with the d-band center theory
Parallelization of MRCI based on hole-particle symmetry
A systematic quantum chemical investigation of the C-H bond activation in methane by gas phase vanadium oxide cation VO +
INDO Parameters for the Elements of the I and II Transition Rows
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling
Application of ant colony optimization in development of models for prediction of anti-HIV-1 activity of HEPT derivatives
A dynamic mean field theory for dissipative interacting many-electron systems: Markovian formalism and its implementation
Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)
Doping effects on proton incorporation and conduction in SrZrO3
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender
Combination of the Metropolis Monte Carlo and Lattice Statics method for geometry optimization of H-(Al)-ZSM-5
Denaturation of Drew-Dickerson DNA in a high salt concentration medium: Molecular dynamics simulations
Pt-Co nanocluster in hollow carbon nanospheres
Modeling pyranose ring pucker in carbohydrates using machine learning and semi-empirical quantum chemical methods
A Gibbs free energy correlation for automated docking of carbohydrates
Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N 2 with photoexcited O 2
Toward a correct treatment of core properties with local hybrid functionals
Evaluation of atomic pressure in the multiple time-step integration algorithm
Simulation of ligand dissociation kinetics from the protein kinase PYK2
How delocalized are the polyacenes?
Predicting the accuracy of protein-ligand docking on homology models
Temperature dependence of strain energy and thermodynamic properties of V 2 O 5 -based single-walled nanotubes: Zone-folding approach
Electrostatic component of solvation: Comparison of SCRF continuum models
Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed "coarse-grained" models
Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules
AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling
On the inclusion of post-MP2 contributions to double-Hybrid density functionals
Inter- and intramolecular dispersion interactions
Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods
Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality
Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system
Using bonding to guide transition state optimization
Rapid communication reply to comment on: "Fast determination of the optimal rotational matrix for macromolecular superpositions"
Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum Monohydride
Illuminating the origins of spectral properties of green fluorescent proteins via proteochemometric and molecular modeling
p K a prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptors
27 ps DFT molecular dynamics simulation of alpha-maltose: A reduced basis set study
Pentaatomic planar tetracoordinate silicon with 14 valence electrons: A large-scale global search of SiXnYmq ( n + m = 4; q = 0, ±1, -2; X, Y = main group elements from H to Br)
Bridging Eulerian and Lagrangian Poisson-Boltzmann solvers by ESES
The mechanism of double proton transfer in dimers of uracil and 2-thiouracil - The reaction force perspective
A new parallel algorithm of MP2 energy calculations
Propella[3 4 ] Prismane and Its Congeners: A MO-Theoretical Study
Quantum computing in pharma: A multilayer embedding approach for near future applications
Electronic structure and microscopic charge-transport properties of a new-type diketopyrrolopyrrole-based material
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets
TUPÃ: Electric field analyses for molecular simulations
Extended diffusion theory: Recovering dynamics from biased/accelerated molecular simulations
Efficient global optimization of reactive force-field parameters
Gro2mat: A package to efficiently read gromacs output in MATLAB
TargetATPsite: A template-free method for ATP-binding sites prediction with residue evolution image sparse representation and classifier ensemble
SPICKER: A clustering approach to identify near-native protein folds
Theoretical design of new ligands to boost reaction rate and selectivity in palladium-catalyzed aromatic fluorination
Intramolecular interactions play key role in stabilization of pHLIP at acidic conditions
Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields
Reduced basis set for the gold atom in cluster complexes
Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compounds
An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces
A kinetic chain growth algorithm in coarse-grained simulations
New implementations of MRCI in semiempirical frameworks
Noble gas dative bonding with coinage metal carbene complexes: A theoretical study
New computational strategy to analyze the interactions of ER alpha and ER beta with different ERE sequences
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry
Book review: The Periodic Table: Its Story and Its Significance
The quest for the best nonpolarizable water model from the adaptive force matching method
Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: An ONIOM approach
Facile heterolytic bond splitting of molecular chlorine upon reactions with Lewis bases: Comparison with ICl and I 2
Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory
Ligand-protein docking using a quantum stochastic tunneling optimization method
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals
Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene
Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation
Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine
Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N 2 o as an example
QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses
A polarizable electrostatic model of the N-methylacetamide dimer
Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study
Towards improved force fields: III. Polarization through modified atomic charges
Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information
Ichor: A Python library for computational chemistry data management and machine learning force field development
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ -LEUS
New approach for representation of molecular surface
Even-tempered slater-type orbitals revisited: From hydrogen to krypton
Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of d - and f -block elements
Incorporating the Protein-Dipole Langevin-Dipole Model into Tanford-Kirkwood Theory
A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis
A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion
Cover Image, Volume 41, Issue 23
QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity
CHARMM-GUI: A web-based graphical user interface for CHARMM
An ab initio study of microsolvation of LiF in water: Structures and properties of LiF-Wn, n = 1-9 complexes
A multireference configuration interaction method based on the separated electron pair wave functions
Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data
Efficiency of monte carlo minimization procedures and their use in analysis of NMR data obtained from flexible peptides
n Moldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations
Reactivity of haloethanes with hydroxyl radicals: Effects of basis set and correlation energy on reaction energetics
The extent of the glass transition from molecular simulation revealing an overcrank effect
Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods
Quantum monte carlo study of the energetics of small hydrogenated and fluoride lithium clusters
Numerical calculation of molecular surface area. I.Assessment of Errors
Effect of native defects and Co doping on ferromagnetism in HfO 2 : First-principles calculations
Component-based integration of chemistry and optimization software
An information-theoretic approach to the prediction of protein structural class
Adsorption and sequential thermal release of F2, Cl2, and Br2 molecules by a porous organic cage material (CC3-R): Molecular dynamics and grand-canonical Monte Carlo simulations
Optimal allosteric stabilization sites using contact stabilization analysis
Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium-Bearing MgC n H Carbon Chains and Related Isomers
Theoretical study of the interaction between a high-valent manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA
Performance of density functional models to reproduce observed 13 C alpha chemical shifts of proteins in solution
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals
Investigation of interaction in C60 embedded complexes (X@C60) (X = alkali or halogen) at a series of radial positions by Buckingham potential function
Natural resonance theory: III. Chemical applications
An improved OPLS-AA force field for carbohydrates
Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters
Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2- (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)
Hydrolytic degradation of α-substituted polyglycolic acids: A semiempirical computational study
Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D-QSAR perspective
Monte Carlo simulation algorithm for B-DNA
Exploring the parameter space of the coarse-grained UNRES force field by random search: Selecting a transferable medium-resolution force field
Evaluation of library ranking efficacy in virtual screening
Revised mechanism of carboxylation of ribulose-1, 5-biphosphate by rubisco from large scale quantum chemical calculations
Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester
Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization
Inter-C atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor
Prediction of protein folding rates from primary sequences using hybrid sequence representation
LEAP: Highly accurate prediction of protein loop conformations by integrating coarse-grained sampling and optimized energy scores with all-atom refinement of backbone and side chains
Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach
Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method
Calculating 13 C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost
High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering
Midpoint cell method for hybrid (MPI+OpenMP) parallelization of molecular dynamics simulations
Modeling the electron density kernels
Cover Image, Volume 41, Issue 4
Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems
Investigations of an O-H * * * S hydrogen bond via Car-Parrinello and path integral molecular dynamics
Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory
Membrane protein native state discrimination by implicit membrane models
The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study
13 C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models
Hydrating Peptides Using a Sprouting Technique
The free energy of locking a ring: Changing a deoxyribonucleoside to a locked nucleic acid
Polymer collapse, protein folding, and the percolation threshold
Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides, and proteins by empirical functions
The ORP basis set designed for optical rotation calculations
Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres
A topological assessment of the electronic structure of mesoionic compounds
Theoretical studies on the role of -electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis sets
Novel 6-hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling
Accuracy of free energies of hydration using CM1 and CM3 atomic charges
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique
Practical conversion from torsion space to Cartesian space for in silico protein synthesis
Maximum feasibility guideline in the design and analysis of protein folding potentials
Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes
Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane
Variation of parameters in Becke-3 hybrid exchange-correlation functional
Efficiency of tabu-search-based conformational search algorithms
Analytical second derivatives of the energy in MNDO methods
First principles studies on the interaction of O 2 with X@Al 12 (X = Al - , P + , C, Si) clusters
Quantum mechanical calculations on phosphate hydrolysis reactions
Direct One-Index Transformations in Multiconfiguration Response Calculations
Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations
The design of compounds with desirable properties - The anti-HIV case study
Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzene
Solvent effects by means of averaged solvent electrostatic potentials: Coupled method
Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels
Comparison of the electronic structure of different perylene-based dye-aggregates
Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches
Protein: Ligand binding free energies: A stringent test for computational protein design
New faster CHARMM molecular dynamics engine
Cluster distance geometry of polypeptide chains
Ab initio and DFT studies on van der Waals trimers: The OCS·(CO2)2 complexes
Identifying clusters as low-lying mimina - efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels
Neglect of four- and approximation of one-, two-, and three-center two-electron integrals in a symmetrically orthogonalized basis
Structure and stability of -pleated sheets
Improved intermolecular force field for crystalline oxohydrocarbons including OHO hydrogen bonding
Fast multipole method for three-dimensional systems with periodic boundary condition in two directions
Incremental solver for orbital-free density functional theory
Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2
The stability of small helical gold nanorods: A relativistic density functional study
Spin-orbit Ab initio investigation of the photodissociation of dibromomethane in the gas and solution phases
A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides
Improved RGF method to find saddle points
Relativistic correlating basis sets for actinide atoms from 90 Th to 103 Lr
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach
Computational design of improved two-photon active caging compounds based on nitrodibenzofuran
Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine
Faster gradients for semiempirical methods
UCSF Chimera - A visualization system for exploratory research and analysis
Critical assessment of side-chain conformational space sampling procedures designed for quantifying the effect of side-chain environment
Adsorption and dissociation of NH 3 on clean and hydroxylated TiO 2 rutile (110) surfaces: A computational study
Development of a bottom-up coarse-grained model for interactions of lipids with TiO 2 nanoparticles
Reannotation of protein-coding genes based on an improved graphical representation of DNA sequence
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution
Collective motions of rigid fragments in protein structures from smoothed electron density distributions
FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains
Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes
Discrete, Dynamic Polymer Modelin: A Pseudo-Diatomic Model of Lignin
Molecular anharmonicity: A computer-aided treatment
Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands
Theoretical estimation of redox potential of biological quinone cofactors
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies
Genetic algorithms for protein conformation sampling and optimization in a discrete backbone dihedral angle space
Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures
XO: An extended ONIOM method for accurate and efficient modeling of large systems
Advances in machine learning with chemical language models in molecular property and reaction outcome predictions
Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities
Theoretical prediction of the host-guest interactions between novel photoresponsive nanorings and C 60 : A strategy for facile encapsulation and release of fullerene
A molecular mechanics study of alkyl peroxides
Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species
Context-Aware Resource Allocation for Cellular Wireless Networks
Performance of new BOC-AW-modulated signals for GNSS system
Performance Analysis of Ad Hoc Dispersed Spectrum Cognitive Radio Networks over Fading Channels
Low-complexity high-throughput decoding architecture for convolutional codes
Optimal Multiuser Zero Forcing with Per-Antenna Power Constraints for Network MIMO Coordination
Constrained power allocation schemes for coordinated base station transmission using block diagonalization
METIS research advances towards the 5G mobile and wireless system definition
An MC-SS Platform for Short-Range Communications in the Personal Network Context
Game theoretic approach for joint transmit beamforming and power control in cognitive radio MIMO broadcast channels
Error Probability of Binary and M-ary Signals with Spatial Diversity in Nakagami-q (Hoyt) Fading Channels
TCP-Friendly Bandwidth Sharing in Mobile Ad Hoc Networks: From Theory to Reality
A CoMP soft handover scheme for LTE systems in high speed railway
Fast performance prediction of power controlled HSUPA with channel estimation
Power transformer fault diagnosis system based on Internet of Things
Performance analysis of dynamic spectrum leasing strategies in coordinated cognitive radio networks
Radio resource reservation for heterogeneous traffic in cellular networks with spectrum leasing
Modeling the UE-perceived cellular network performance following a controller-based approach