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American enterprise software corporation
Ab Initio Software is an American software corporation based in Lexington, Massachusetts. The company specializes in developing software for managing information
Ab_Initio_Software
Software for condensed matter physics
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations
Vienna Ab initio Simulation Package
Vienna_Ab_initio_Simulation_Package
American technology executive
joined Ab Initio Software as chief technology officer in January of 2024. He had previously worked with the co-founders of Ab Initio Software in the early
Stephen_Brobst
Topics referred to by the same term
initio may also refer to: Ab Initio (company), an ETL Tool Software Company in the field of Data Warehousing. Ab initio quantum chemistry methods Marriages
Ab_initio_(disambiguation)
Category of computational quantum chemistry technique
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger
Ab initio quantum chemistry methods
Ab_initio_quantum_chemistry_methods
American supercomputer and AI firm (1983–1994)
"Thunkos") helped create several parallel computing software start-ups, including Ab Initio Software; and Applied Parallel Technologies, which was later
Thinking_Machines_Corporation
American businesswoman
bankrupt in 1995, Handler and several other former employees founded Ab Initio Software. Gary A. Taubes (15 September 1995). "The Rise and Fall of Thinking
Sheryl_Handler
Computer simulations to discover and understand chemical properties
other molecules, as in ligand docking. In principle, MD can be used for ab initio prediction of protein structure by simulating folding of the polypeptide
Molecular_dynamics
It has interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE, COLUMBUS (needs
SHARC molecular dynamics software
SHARC_molecular_dynamics_software
Predicting 3D protein structure from its sequence
structure from an initial model: ab initio protein prediction, fold recognition, and threading. Ab Initio Methods: In ab initio methods, an initial effort to
De novo protein structure prediction
De_novo_protein_structure_prediction
prediction software summarizes notable used software tools in protein structure prediction, including homology modeling, protein threading, ab initio methods
List of protein structure prediction software
List_of_protein_structure_prediction_software
Process in computational biology
isolation, independent of others, which is not biologically accurate. Ab Initio gene prediction is an intrinsic method based on gene content and signal
Gene_prediction
Software for electromagnetic simulations
Propagation) is a free and open-source software package for electromagnetic simulations, developed by ab initio research group at Massachusetts Institute
Meep_(software)
Name list
Sheryl Handler (born 1955), American businesswoman (Thinking Machines, Ab Initio Software) Sheryl Sandberg (born 1969), American businesswoman, chief operating
Sheryl
Topics referred to by the same term
directed by Mary Lambert SIESTA (computer program), an ab-initio materials simulation software Prince Polo, a chocolate bar also sold under the name Siesta
Siesta_(disambiguation)
Computational chemistry software package
software package used to implement this method. The CPMD method is one of the major methods for calculating ab initio molecular dynamics (ab initio MD
Car–Parrinello molecular dynamics
Car–Parrinello_molecular_dynamics
Computational quantum mechanical modelling method to investigate electronic structure
in such conditions. In the context of computational materials science, ab initio (from first principles) DFT calculations allow the prediction and calculation
Density_functional_theory
955. PMC 146525. PMID 9023104. Tempel S, Tahi F (June 2012). "A fast ab-initio method for predicting miRNA precursors in genomes". Nucleic Acids Research
List of RNA structure prediction software
List_of_RNA_structure_prediction_software
The software also serves as a complimentary module to the general-purpose electromagnetic simulation software Meep, also developed by the ab initio research
MPB_(software)
Quantum chemistry and physics software
Energy minimization Quantum chemistry Quantum chemistry computer programs Ab initio quantum chemistry methods Møller–Plesset perturbation theory Hartree–Fock
CP2K
Quantum chemistry software program
general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it
PQS_(software)
Open source software
Qbox is a software package for atomic-scale simulations of molecules, liquids, and solids. It implements first principles (or ab initio) molecular dynamics
Qbox
Type of biological prediction
great number of software tools for protein structure prediction exist. Approaches include homology modeling, protein threading, ab initio methods, secondary
Protein_structure_prediction
Function used in quantum chemistry
Gaussian) has led many to expand them in terms of Gaussians. Analytical ab initio software for polyatomic molecules has been developed, e.g., STOP: a Slater
Slater-type_orbital
Ab initio quantum chemistry software package
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim
MOLPRO
British theoretical chemist (1925–2004)
pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals
John_Pople
Branch of physics
(formulated as the Fermi golden rule). Variety of ab initio (Latin for from the beginning) solvers (software) exist (e.g., ABINIT, CASTEP, Gaussian, Q-Chem
Heat_transfer_physics
Software package implementing the Bethe–Salpeter equation
frequency-reciprocal space and on a plane wave basis set. Its purpose is to calculate, ab initio, dielectric and optical properties, like absorption, reflectivity, refraction
EXC_code
S2CID 131776381, retrieved 2021-11-24 Salamov AA, Solovyev VV (April 2000). "Ab initio gene finding in Drosophila genomic DNA". Genome Research. 10 (4): 516–22
List of gene prediction software
List_of_gene_prediction_software
kinetics package. Celestia - a 3D astronomy program. CP2K - Open-source ab-initio molecular dynamics program. DWSIM - an open-source CAPE-OPEN compliant
List of computer simulation software
List_of_computer_simulation_software
Kim, J.; et al. (QMCPACK) (27 March 2018). "QMCPACK: An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules
List of software for Monte Carlo molecular modeling
List_of_software_for_Monte_Carlo_molecular_modeling
Using graphics processing units for molecular simulations
dynamics [1] CP2K Ab initio molecular dynamics Desmond (software) on GPUs, workstations, and clusters EXESS – Quantum chemistry and ab initio Molecular Dynamics
Molecular_modeling_on_GPUs
Ab initio quantum chemistry program
Dirac (named after Paul Dirac; own notation DIRAC) is a relativistic ab initio quantum chemistry program. The full name is Program for Atomic and Molecular
Dirac_(software)
input file for computational chemistry packages. Reads output from the ab initio packages, and supports a number of other formats. Displays molecular orbitals
Gabedit
Branch of chemistry
early 1970s, efficient ab initio computer programs such as ATMOL, Gaussian, IBMOL, and POLYAYTOM, began to be used to speed ab initio calculations of molecular
Computational_chemistry
Simulation process modeling environment
a LITE version of COSMOtherm, an activity coefficient model based on Ab initio quantum chemistry methods. The simulator entails a set of unit-operations
COCO_simulator
American biochemist and computational biologist (born 1962)
prediction and design software. His group has regularly competed in the CASP structure prediction competition, specializing in ab initio methods, including
David_Baker_(biochemist)
Materials simulation software
FHI-aims (Fritz Haber Institute ab initio materials simulations) is a software package for computational molecular and materials science written in Fortran
FHI-aims
Basis sets used in quantum chemistry
minimal basis sets used in computational chemistry, more specifically in ab initio quantum chemistry methods, to calculate the molecular orbitals of chemical
STO-nG_basis_sets
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. The Dalton
Dalton_(program)
Ab-initio code
QMCPACK is an open-source ab initio Quantum Monte Carlo (QMC) software package for calculating the electronic structure of atoms, molecules, and solids
QMCPACK
This is a list of computational chemistry software used for electronic structure calculations, molecular property prediction, and related simulations.
List of computational chemistry software
List_of_computational_chemistry_software
Averaging technique for electron diffraction
the predominant experimental method used to solve crystal structures ab initio, the advantages of precession electron diffraction make it one of the
Precession electron diffraction
Precession_electron_diffraction
learning. PySCF — Python-based Simulations of Chemistry Framework is an ab initio computational chemistry open-source package SciPy – collection of packages
List_of_Python_software
Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast
Molecular_design_software
a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. It is commercial software marketed by
Jaguar_(software)
Index of articles associated with the same name
chemistry software program Firefly (computer program) or PC GAMESS, an ab initio computational chemistry program based on GAMESS (US) sources This set
GAMESS
Software used for simulations and modeling in materials science
This is a list of computational materials science software, including programs used for modeling, simulation, and analysis of materials at electronic,
List of computational materials science software
List_of_computational_materials_science_software
software List of molecular graphics systems List of protein structure prediction software List of quantum chemistry and solid-state physics software List
Comparison of software for molecular mechanics modeling
Comparison_of_software_for_molecular_mechanics_modeling
Molecular simulation method
approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for
QM/MM
Quantum chemistry software package
requires molecular wave function files as input, typically generated from ab initio or density functional theory (DFT) calculations. AIMAll is used and cited
AIMAll
Molecule containing main group elements with more than eight valence electrons
Preliminary ab initio calculations supported this hypothesis to some degree, but used a small basis set. A software program for ab initio calculations
Hypervalent_molecule
interaction search engine, and smyRNA, a platform independent C program novel ab initio ncRNA finder. taveRNA is not related to the bioinformatics workflow system
TaveRNA
Method in quantum chemistry
results that best agree with experimental data, but sometimes to agree with ab initio results. Semi-empirical methods follow what are often called empirical
Semi-empirical quantum chemistry method
Semi-empirical_quantum_chemistry_method
composition and external conditions (pressure, temperature): AIRSS - Ab Initio Random Structure Searching based on stochastic sampling of configuration
Crystal_structure_prediction
Approximation to shape of a point cloud
the Fermi level, as obtained from the Green's function in a generalised ab-initio study of the problem. The Fermi surface is then defined as the set of
Alpha_shape
and Highscore. Le Bail, A.; Duroy, H.; Fourquet, J.L. (March 1988). "Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction". Materials
Le_Bail_method
Branch of thermodynamics
are beyond the domain of thermodynamics. There is still a gap between ab initio methods and operative computational thermodynamics databases. In the past
Computational_thermodynamics
Software for quantum chemistry methods
frequencies, electron-phonon interactions and EPR and NMR chemical shifts Ab initio molecular dynamics: Car-Parrinello and Born-Oppenheimer MD Spectroscopic
Quantum_ESPRESSO
Hungarian chemist (1932–2022)
program package and the development of the software. (POLYATOM was the first software package for ab initio calculations using Gaussian orbitals, developed
Imre_Gyula_Csizmadia
properties is possible with modern methods. Ab initio or first principles calculations are any of a number of software packages making use of density functional
Prediction of crystal properties by numerical simulation
Prediction_of_crystal_properties_by_numerical_simulation
Academic journal
This includes electronic structure/properties of materials determined by ab initio and/or semi-empirical methods, atomic level properties of materials, microstructural
Modelling and Simulation in Materials Science and Engineering
Modelling_and_Simulation_in_Materials_Science_and_Engineering
Computational chemistry methods to simulate non-adiabatic processes
decoherence and stochastic pointer state switch); Multiple spawning (AIMS for ab initio multiple spawning; FMS for full multiple spawning); Coupled-Trajectory
Mixed quantum-classical dynamics
Mixed_quantum-classical_dynamics
Canadian aerospace company
Sim-Industries. CAE also operates the CAE Oxford Aviation Academy, the largest ab initio flight training network in the world, with a fleet of over 220 aircraft
CAE_Inc.
Molecular dynamics software package
GA, Thompson JP, Smadbeck J, Kieslich CA, Floudas CA (December 2013). "Ab Initio Charge and AMBER Forcefield Parameters for Frequently Occurring Post-Translational
AMBER
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to
NWChem
combines density functional theory and non-equilibrium Green's functions to ab initio electronic-structure and transport calculations. Atomistix ToolKit is
Atomistix_Virtual_NanoLab
Group of computer programming languages
reports in a wide range of formats is done by the report generator tools. Ab Initio ABAP Clarion Programming Language CorVision Culprit ADS/Online (plus transaction
Fourth-generation programming language
Fourth-generation_programming_language
French software company
an assembled sequence relative to reference sequences Gene prediction: ab-initio gene prediction using a Hidden Markov model based method BlastX Automatic
Genostar
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing
PSI_(computational_chemistry)
Computational method in Chemistry
calculate very large molecular systems with thousands of atoms using ab initio quantum-chemical wave functions. The fragment molecular orbital method
Fragment_molecular_orbital
Topics referred to by the same term
character known as Lum of Lum and Abner Columbus (software), ab initio quantum chemistry software ColumBus, former name of Howard Transit in Howard County
Columbus
Computational tools for science
'Recent developments in R-matrix applications to molecular processes' and 'Ab initio derivation of Hubbard models for cold atoms in optical lattices', in which
CCPForge
Computational chemistry software package
with Wavefunction Inc., which led to the incorporation of Q-Chem as the ab initio engine in all subsequent versions of the Spartan package. The Q-Chem Board
Q-Chem
Lithuania and Vietnam. It offers a wide range of programs, including Ab Initio, Type Rating, Cabin Crew, and Flight Dispatcher training. BAA Training
BAA_Training_Aviation_Academy
Austrian chemist
molecular excited states. He is the main developer of the software package Columbus for ab initio multireference calculations and co-developer of the Newton-X
Hans_Lischka
CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1
CRYSTAL_(software)
Numerical simulations of physical problems via computers
methods, including the Luttinger-Kohn/k.p method and ab-initio methods. On top of advanced physics software, there are also a myriad of tools of analytics available
Computational_physics
DP is a free software package for physicists implementing ab initio linear-response TDDFT (time-dependent density functional theory) in frequency-reciprocal
DP_code
American mathematician
Bottin, F.; Leroux, S.; Knyazev, A.; Zerah, G. (2008), "Large scale ab initio calculations based on three levels of parallelization", Computational
Andrei Knyazev (mathematician)
Andrei_Knyazev_(mathematician)
implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA uses strictly
SIESTA_(computer_program)
Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, thermochemical
Spartan_(chemistry_software)
Remedy which allows a contractual party to cancel the contract
are only discharged prospectively; the contract is not rendered void ab initio. Rescission in the sense of termination covers two key situations: First
Rescission_(contract_law)
the energies of electron orbitals for each point in the Brillouin zone. Ab initio and semi-empirical calculations yield orbital energies, therefore they
Computational chemical methods in solid-state physics
Computational_chemical_methods_in_solid-state_physics
Computational chemistry software program
Silicon Valley. As of 2020, the software package is still under active development. TeraChem is capable of fast ab initio molecular dynamics and can utilize
TeraChem
Semiempirical quantum chemistry method
orbitals by a more sophisticated method such as the CNDO/2 method and ab initio quantum chemistry methods. Since the extended Hückel basis set is fixed
Extended_Hückel_method
complex systems (nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Espresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee)
List of software for nanostructures modeling
List_of_software_for_nanostructures_modeling
molecular and electronic structure processing program. Reads output from the ab initio packages GAMESS (US), Gaussian, MOLPRO, PySCF and from semi-empirical
Molden
BOINC based volunteer computing project researching protein folding
to atomic-level resolution, ab initio protein structure prediction in its submitted model for CASP target T0281. Ab initio modeling is considered an especially
Rosetta@home
Physical function
Wannier functions are often used to interpolate bandstructures calculated ab initio on a coarse grid of k-points to any arbitrary k-point. This is particularly
Wannier_function
Gene prediction algorithm
GeneMark is a generic name for a family of ab initio gene prediction algorithms and software programs developed at the Georgia Institute of Technology
GeneMark
Computational chemistry software
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists
MOLCAS
Method for structure analysis of biological materials
in SAXS/SANS data analysis methods, which opened the way for reliable ab initio modelling of macromolecular complexes, including detailed determination
Biological small-angle scattering
Biological_small-angle_scattering
Description of the structure and function of a genome
also been proposed. The first generation of genome annotators used local ab initio methods, which are based solely on the information that can be extracted
DNA_annotation
PARATEC (PARAllel Total Energy Code) is a package that performs ab initio quantum mechanical total energy calculations using pseudopotentials and a plane
PARATEC
Massively Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program. Three features distinguish it from other quantum
Massively parallel quantum chemistry
Massively_parallel_quantum_chemistry
Singaporean Materials Scientist
one of the developers of the Materials Project, a public database of ab initio calculated material properties. Shyue Ping Ong received a Bachelor of
Shyue_Ping_Ong
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language
PySCF
Chemistry software
Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations. Its major strength
ACES (computational chemistry)
ACES_(computational_chemistry)
Pellegrini, Marco; Renda, Maria Elena; Vecchio, Alessio (2012-03-21). "Ab initio detection of fuzzy amino acid tandem repeats in protein sequences". BMC
List of protein tandem repeat annotation software
List_of_protein_tandem_repeat_annotation_software
AB INITIO-SOFTWARE
AB INITIO-SOFTWARE
Male
Finnish
Finnish name INTO means "enthusiasm."
Male
Egyptian
, the brother of the priest Senbu.
Male
Italian
Italian and Spanish form of Roman Latin Vinicius, VINICIO means "vine."
Female
Egyptian
, the daughter of the prophet Ra-nofre-ab.
Male
Hindi/Indian
(নীতিন) Hindi name, possibly NITIN means "right path."
Male
Egyptian
, the father of Nes-em-ab.
Boy/Male
Hindu
Master of justice
Boy/Male
Hindu
Master of the right way, Master of the right path, Principle
Boy/Male
Welsh
Son of Owen.
Girl/Female
Spanish
Grace.
Girl/Female
Hebrew, Indian, Spanish
Ann
Girl/Female
Hindu
Modesty, Education
Boy/Male
Basque Latin Greek Spanish
Ardent.
Girl/Female
Indian
Infinite, Divine
Girl/Female
Hindu
Master of justice
Girl/Female
Hindu, Indian, Marathi, Sanskrit
Modesty; Good Behaviour
Boy/Male
Native American
Friend.
Male
Egyptian
, the father of Aaab.
Male
Spanish
Variant spelling of Spanish Iñjgo, probably INIGO means "my little one."
Boy/Male
Indian
Example
AB INITIO-SOFTWARE
AB INITIO-SOFTWARE
Girl/Female
American, British, Christian, English, German, Greek, Spanish, Swedish
From Cassandra; Prophetess; Variant of Alexandra Defender of Mankind; Defending Man
Girl/Female
Indian, Malayalam, Sanskrit
Baby with Prosperity
Boy/Male
Indian, Sanskrit
Good Cook; A Prince
Girl/Female
Scottish
From the broken mossy ground.
Boy/Male
Australian, Greek, Hebrew
Son of Simon; Listening Intently
Male
Babylonian
, son of his god.
Boy/Male
Muslim
Servant of the retarder
Female
Ukrainian
, downy-cheeked, or, soft-haired.
Boy/Male
Indian, Sanskrit
Womb of the Earth; Who Keeps Secrets
Girl/Female
Tamil
A good woman
AB INITIO-SOFTWARE
AB INITIO-SOFTWARE
AB INITIO-SOFTWARE
AB INITIO-SOFTWARE
AB INITIO-SOFTWARE
n.
The insertion of a scion in a stock; ingraftment.
a.
Of or pertaining to the beginning; marking the commencement; incipient; commencing; as, the initial symptoms of a disease.
prep.
Expressing entrance, or a passing from the outside of a thing to its interior parts; -- following verbs expressing motion; as, come into the house; go into the church; one stream falls or runs into another; water enters into the fine vessels of plants.
v. t.
The act of uniting, or the state of being united; junction.
n.
An inflammation of the iris of the eye.
n.
A member of a compound quantity; as, a or b in a + b; ab or cd in ab - cd.
prep.
Indicating the passing of a thing from one form, condition, or state to another; as, compound substances may be resolved into others which are more simple; ice is convertible into water, and water into vapor; men are more easily drawn than forced into compliance; we may reduce many distinct substances into one mass; men are led by evidence into belief of truth, and are often enticed into the commission of crimes'into; she burst into tears; children are sometimes frightened into fits; all persons are liable to be seduced into error and folly.
n.
The state of being ignited or kindled.
n.
The act of igniting, kindling, or setting on fire.
prep.
Denoting inclusion; as, put these ideas into other words.
n.
The first letter of a word or a name.
n.
The fifth month of the Jewish year according to the ecclesiastical reckoning, the eleventh by the civil computation, coinciding nearly with August.
prep.
Expressing penetration beyond the outside or surface, or access to the inside, or contents; as, to look into a letter or book; to look into an apartment.
v. t.
To put an initial to; to mark with an initial of initials.
n.
Initiation; beginning.
prep.
Indicating insertion; as, to infuse more spirit or animation into a composition.
a.
Placed at the beginning; standing at the head, as of a list or series; as, the initial letters of a name.