ArticleThe Journal of chemical physics2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Abstract read
In one paragraph
Article in The Journal of chemical physics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 315 papers.
0numbers the graph read from it
0cells of the map it votes in
315citing papers in PubMed
–field-weighted citation impact
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
315 citing papers in PubMed.
- Multidegree fluorescence-optical rotatory dispersion (F-ORD) from submonolayer interfacial chiral films.Science advances · 2026Article
- NAST 2.0: Magnetic Field Effects and Marcus-Levich-Jortner Theory for Complex Open-Shell Systems.ACS omega · 2026Article
- Remote Desaturation of Unprotected Amines and C─H Amination of Alkanes by Polarity-Matched N-Radical Cations.Angewandte Chemie (International ed. in English) · 2026Article
- Tuning Spectral Properties of Anthracenes through Substitution.ACS physical chemistry Au · 2026Article
- Non-Equilibrium Dynamics of the Time-Dependent Excitonic Coupling in Fluorescent Protein Dimers.The journal of physical chemistry. B · 2026Article
- DFT Investigation of 4-Mercaptoimidazole-Copper(I/II) Redox Chemistry and C2-Substituent Effects: A Minimal Scaffold Study of Ovothiol-Type Redox Cycling.Molecules (Basel, Switzerland) · 2026Article
- Extremely low thermal conductivity in rigid layered hybrid perovskites.Science advances · 2026Article
- Beyond a single structure: complementary IR and NMR signatures of multi-minima noncovalent binding.Chemical science · 2026Article
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- Nuclear-Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime.Journal of chemical theory and computation · 2026Article
- Evaluating Power-Law Scaling Factors for Harmonic Vibrational Frequencies across Model Chemistries.Journal of chemical theory and computation · 2026Article
- Modulating the Reactivity of Amine-Based Electrolytes for Stable Rechargeable Magnesium Batteries.JACS Au · 2026Article
- Biomolecular condensates can function as inherent catalysts.Molecular cell · 2026Article
- Charge Transport in Solvated Donor-Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory.Journal of chemical theory and computation · 2026Article
- Photochemistry of Aromatic N-Oxides in Water Probed by Time-Resolved X-ray Absorption Spectroscopy.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Limitations of MRSF-TDDFT for Applications in Photochemistry.The journal of physical chemistry letters · 2026Article
- Umpolung Character of Styrenes: Mechanism and Stereoselective Studies of α, β-Substituted Amino Acids Using Chiral Ir-Phosphine Complexes.Journal of computational chemistry · 2026Article
- Enhanced electronic coupling in tetraaryl molecular junctions with osmium(iv) centers.Chemical science · 2026Article
- DFT and TD-DFT studies of free and iron(III)-coordinated vibrioferrin.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2026Article
- DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2026Article
255 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
220 authors.
Evgeny EpifanovskyQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Andrew T B GilbertQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Xintian FengQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.ORCID 000000034487233X
Joonho LeeDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Yuezhi MaoDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000153624333
Narbe MardirossianDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Pavel PokhilkoDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Alec F WhiteDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000297431469
Marc P CoonsDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000195112854
Adrian L DempwolffInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000311068716
Zhengting GanQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Diptarka HaitDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 000000031570920X
Paul R HornDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Leif D JacobsonDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Ilya KalimanQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Jörg KussmannDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.
Adrian W LangeDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Ka Un LaoDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 000000023993536X
Daniel S LevineDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000189213659
Jie LiuDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000281409144
Simon C McKenzieResearch School of Chemistry, Australian National University, Canberra, Australia.
Adrian F MorrisonQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Kaushik D NandaDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000234476678
Felix PlasserInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 000000030751148X
Dirk R RehnInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000194633914
Marta L VidalDepartment of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark.ORCID 0000000306532078
Zhi-Qiang YouQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Ying ZhuDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000325703346
Bushra AlamDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Benjamin J AlbrechtDepartment of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
Abdulrahman AldossaryDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Ethan AlguireDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Josefine H AndersenDepartment of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark.ORCID 0000000205347463
Vishikh AthavaleDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.ORCID 0000000205712336
Dennis BartonDepartment of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
Khadiza BegamDepartment of Physics, Kent State University, Kent, Ohio 44242, USA.
Andrew BehnDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Nicole BellonziDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.ORCID 0000000151719419
Yves A BernardDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Eric J BerquistQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.ORCID 0000000181869522
Hugh G A BurtonDepartment of Chemistry, University of Cambridge, Cambridge, United Kingdom.ORCID 0000000213422056
Abel CarrerasDonostia International Physics Center, 20080 Donostia, Euskadi, Spain.
Kevin Carter-FenkDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000183024750
Romit ChakrabortyDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000246386346
Alan D ChienDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.ORCID 0000000231030697
Kristina D ClosserDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000344595635
Vale Cofer-ShabicaDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.ORCID 0000000346236521
Saswata DasguptaDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000280148376
Marc de WergifosseDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000295647303
Jia DengResearch School of Chemistry, Australian National University, Canberra, Australia.
Michael DiedenhofenCOSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, Germany.ORCID 0000000257241994
Hainam DoSchool of Chemistry, University of Nottingham, Nottingham, United Kingdom.
Sebastian EhlertMulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany.ORCID 000000017809771X
Po-Tung FangDepartment of Physics, National Taiwan University, Taipei 10617, Taiwan.
Shervin FatehiDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.ORCID 000000029922923X
Qingguo FengDepartment of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA.ORCID 0000000202428436
Triet FriedhoffDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.ORCID 0000000240019844
James GayvertDepartment of Chemistry, Boston University, Boston, Massachusetts 02215, USA.
Qinghui GeDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Gergely GidofalviDepartment of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, USA.
Matthew GoldeyDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Joe GomesDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Cristina E González-EspinozaDepartment of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland.ORCID 0000000278080771
Sahil GulaniaDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000179186669
Anastasia O GuninaDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000284330765
Magnus W D Hanson-HeineSchool of Chemistry, University of Nottingham, Nottingham, United Kingdom.ORCID 000000026709297X
Phillip H P HarbachInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
Andreas HauserInstitute of Experimental Physics, Graz University of Technology, Graz, Austria.ORCID 0000000169183106
Michael F HerbstInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000303787921
Mario Hernández VeraDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.ORCID 0000000175946501
Manuel HodeckerInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000342190036
Zachary C HoldenDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Shannon HouckDepartment of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.
Xunkun HuangDepartment of Chemistry, Xiamen University, Xiamen 361005, China.
Kerwin HuiDepartment of Physics, National Taiwan University, Taipei 10617, Taiwan.ORCID 0000000206958901
Bang C HuynhDepartment of Chemistry, University of Cambridge, Cambridge, United Kingdom.ORCID 0000000252264054
Maxim IvanovDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Ádám JászStream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary.ORCID 0000000218842180
Hyunjun JiGraduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea.
Hanjie JiangDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.ORCID 0000000220662840
Benjamin KadukDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Sven KählerDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000291352540
Kirill KhistyaevDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Jaehoon KimGraduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea.ORCID 0000000185983429
Gergely KisStream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary.
Phil KlunzingerWavefunction, Inc., Irvine, California 92612, USA.
Zsuzsanna Koczor-BendaDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.
Joong Hoon KohDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.ORCID 0000000204124516
Dimitri KosenkovDepartment of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
Laura KouliasDepartment of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA.
Tim KowalczykDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.ORCID 000000031806059X
Caroline M KrauterInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
Karl KueInstitute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan.
Alexander KunitsaDepartment of Chemistry, Boston University, Boston, Massachusetts 02215, USA.ORCID 0000000236408548
Thomas KusDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
István LadjánszkiStream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary.ORCID 0000000320013530
Arie LandauDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000219241555
Keith V LawlerDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000310875815
Daniel LefrancoisInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000261288234
Susi LehtolaChemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.ORCID 0000000162968103
Run R LiDepartment of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA.ORCID 0000000233493169
Yi-Pei LiDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000213143276
Jiashu LiangDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 000000026775278X
Marcus LiebenthalDepartment of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA.
Hung-Hsuan LinInstitute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan.
You-Sheng LinDepartment of Physics, National Taiwan University, Taipei 10617, Taiwan.
Fenglai LiuQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Kuan-Yu LiuQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.ORCID 0000000226193301
Matthias LoipersbergerDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Arne LuenserDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.
Aaditya ManjanathInstitute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan.
Prashant ManoharDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000197884460
Erum MansoorDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Sam F ManzerDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Shan-Ping MaoDepartment of Physics, National Taiwan University, Taipei 10617, Taiwan.
Aleksandr V MarenichDepartment of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.ORCID 000000030288843X
Thomas MarkovichDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Stephen MasonSchool of Chemistry, University of Nottingham, Nottingham, United Kingdom.
Simon A MaurerDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.
Peter F McLaughlinQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.ORCID 0000000338604339
Maximilian F S J MengerZernike Institute for Advanced Materials, University of Groningen, 9774AG Groningen, The Netherlands.
Jan-Michael MewesInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000246698091
Stefanie A MewesInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000265389876
Pierpaolo MorganteDepartment of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA.ORCID 0000000275222535
J Wayne MullinaxDepartment of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA.
Katherine J OosterbaanDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Garrette ParanDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.ORCID 0000000156262710
Alexander C PaulInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 000000027547445X
Suranjan K PaulDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Fabijan PavoševićDepartment of Chemistry, Yale University, New Haven, Connecticut 06520, USA.ORCID 0000000236937546
Zheng PeiSchool of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019, USA.
Stefan PragerInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
Emil I ProynovQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Ádám RákStream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary.
Eloy Ramos-CordobaDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000265587821
Bhaskar RanaDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000287517314
Alan E RaskDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.
Adam RettigDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000265289576
Ryan M RichardDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000342355179
Fazle RobQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Elliot RossommeDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000247270652
Tarek ScheeleInstitute for Physical and Theoretical Chemistry, University of Bremen, Bremen, Germany.ORCID 0000000336001083
Maximilian ScheurerInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000305923464
Matthias SchneiderInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
Nickolai SergueevDepartment of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA.
Shaama M SharadaDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000173325373
Wojciech SkomorowskiDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 000000020364435X
David W SmallDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Christopher J SteinDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000320504866
Yu-Chuan SuDepartment of Physics, National Taiwan University, Taipei 10617, Taiwan.
Eric J SundstromDepartment of Chemistry, University of California, Berkeley, California 94720, USA.
Zhen TaoDepartment of Chemistry, Yale University, New Haven, Connecticut 06520, USA.ORCID 0000000305117665
Jonathan ThirmanDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000200961763
Gábor J TornaiStream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary.ORCID 0000000228690491
Takashi TsuchimochiDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.ORCID 0000000263781268
Norm M TubmanDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000295778485
Srimukh Prasad VecchamDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000261582126
Oleg VydrovDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Jan WenzelInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000267715567
Jon WitteDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000270167346
Atsushi YamadaDepartment of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA.ORCID 0000000208870321
Kun YaoDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.ORCID 0000000320327441
Sina YeganehDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Shane R YostDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000150101051
Alexander ZechDepartment of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland.ORCID 0000000243328546
Igor Ying ZhangDepartment of Chemistry, Fudan University, Shanghai 200433, China.
Xing ZhangDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000218921380
Yu ZhangQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Dmitry ZuevDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Alán Aspuru-GuzikDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.ORCID 0000000282774434
Alexis T BellDepartment of Chemical Engineering, University of California, Berkeley, California 94720, USA.
Nicholas A BesleySchool of Chemistry, University of Nottingham, Nottingham, United Kingdom.ORCID 0000000310116675
Ksenia B BravayaDepartment of Chemistry, Boston University, Boston, Massachusetts 02215, USA.
Bernard R BrooksLaboratory of Computational Biophysics, National Institute of Health, Bethesda, Maryland 20892, USA.
David CasanovaDonostia International Physics Center, 20080 Donostia, Euskadi, Spain.ORCID 0000000288937089
Jeng-Da ChaiDepartment of Physics, National Taiwan University, Taipei 10617, Taiwan.ORCID 0000000239942279
Sonia CorianiDepartment of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark.ORCID 000000024487897X
Christopher J CramerDepartment of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.ORCID 0000000150481859
György CsereyStream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary.
A Eugene DePrinceDepartment of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA.ORCID 0000000310612521
Robert A DiStasioDepartment of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.ORCID 000000032732194X
Andreas DreuwInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.ORCID 0000000258625113
Barry D DunietzDepartment of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA.ORCID 0000000269828995
Thomas R FurlaniDepartment of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.ORCID 0000000246830814
William A GoddardMaterials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.ORCID 0000000300975716
Sharon Hammes-SchifferDepartment of Chemistry, Yale University, New Haven, Connecticut 06520, USA.ORCID 0000000237826995
Teresa Head-GordonDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000300258987
Warren J HehreWavefunction, Inc., Irvine, California 92612, USA.
Chao-Ping HsuInstitute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan.ORCID 000000027187427X
Thomas-C JagauDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.ORCID 000000015919424X
Yousung JungGraduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea.
Andreas KlamtCOSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, Germany.ORCID 0000000253206219
Jing KongQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
Daniel S LambrechtDepartment of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
WanZhen LiangHefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.ORCID 0000000259312901
Nicholas J MayhallDepartment of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.ORCID 0000000213129781
C William McCurdyDepartment of Chemistry, University of California, Davis, California 95616, USA.
Jeffrey B NeatonDepartment of Physics, University of California, Berkeley, California 94720, USA.ORCID 0000000175856135
Christian OchsenfeldDepartment of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.ORCID 0000000241896558
John A ParkhillDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.ORCID 0000000157399620
Roberto PeveratiDepartment of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA.ORCID 0000000177749923
Vitaly A RassolovDepartment of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA.ORCID 0000000272448870
Yihan ShaoQ-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.ORCID 000000019337341X
Lyudmila V SlipchenkoDepartment of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.ORCID 0000000204452990
Tim StauchDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000175993578
Ryan P SteeleDepartment of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah 84112, USA.
Joseph E SubotnikDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.ORCID 0000000321702020
Alex J W ThomDepartment of Chemistry, University of Cambridge, Cambridge, United Kingdom.ORCID 0000000224177869
Alexandre TkatchenkoDepartment of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
Donald G TruhlarDepartment of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.ORCID 0000000277427294
Troy Van VoorhisDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.ORCID 0000000171110176
Tomasz A WesolowskiDepartment of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland.ORCID 0000000157924616
K Birgitta WhaleyDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000271644757
H Lee WoodcockDepartment of Chemistry, University of South Florida, Tampa, Florida 33620, USA.
Paul M ZimmermanDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.ORCID 0000000274441314
Shirin FarajiZernike Institute for Advanced Materials, University of Groningen, 9774AG Groningen, The Netherlands.ORCID 0000000264214599
Peter M W GillResearch School of Chemistry, Australian National University, Canberra, Australia.ORCID 0000000310426331
Martin Head-GordonDepartment of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000000243096669
John M HerbertDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000216632278
Anna I KrylovDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA.ORCID 0000000167885016
Funding
Development Of Advanced Computer Hardware And SoftwareZIHHL001052 · NHLBI · NATIONAL HEART, LUNG, AND BLOOD INSTITUTE · PI BROOKS, BERNARD R · 2009 to 2025
$12.2MHigh Accuracy Computational Methods for Biomolecular Nuclear Magnetic Resonance SpectroscopyU01GM121667 · NIGMS · UNIVERSITY OF CALIFORNIA BERKELEY · PI HEAD-GORDON, MARTIN PAUL, HEAD-GORDON, TERESA L. · 2017 to 2020
$1.3MNext Generation Methods for Advanced Condensed Phase Simulations in Q-ChemR44GM128480 · NIGMS · Q-CHEM, INC. · PI FENG, XINTIAN · 2020 to 2021
$997kAccurate and efficient density functional theory calculations of intermolecular interactions and conformational energiesR44GM121126 · NIGMS · Q-CHEM, INC. · PI EPIFANOVSKY, EVGENY · 2019 to 2020
$835kQuantum Computation with Effective Fragment PotentialR44GM076847 · NIGMS · Q-CHEM, INC. · PI KONG, JING · 2009 to 2010
$750kEfficient Implementation of A New and Accurate DFT MethodR44GM081928 · NIGMS · Q-CHEM, INC. · PI KONG, JING · 2010 to 2011
$713kDensity Functional Theory for van der Waals InteractionsR44GM084555 · NIGMS · Q-CHEM, INC. · PI KONG, JING · 2010 to 2011
$518kAlgorithmic improvements in large scale polarizable QM/MM simulationsR43GM126804 · NIGMS · Q-CHEM, INC. · PI EPIFANOVSKY, EVGENY · 2019 to 2019
$150kNext Generation Methods for Advanced Condensed Phase Simulations in Q-ChemR43GM128480 · NIGMS · Q-CHEM, INC. · PI EPIFANOVSKY, EVGENY · 2018 to 2018
$142kAccurate and efficient density functional theory calculations of intermolecular interactions and conformational energiesR43GM121126 · NIGMS · Q-CHEM, INC. · PI GAN, ZHENGTING · 2017 to 2017
$142kMultiscale ab initio QM/MM and machine learning methods for accelerated free energy simulationsR43GM133270 · NIGMS · Q-CHEM, INC. · PI EPIFANOVSKY, EVGENY · 2019 to 2019
$132kEfficient double hybrid density functional theory algorithms for conformational aR43GM096678 · NIGMS · Q-CHEM, INC. · PI KONG, JING · 2011 to 2011
$101kNIGMS NIH HHS R43 GM096678NIGMS NIH HHS R43 GM121126NIGMS NIH HHS R43 GM126804NIGMS NIH HHS R43 GM128480NIGMS NIH HHS R43 GM133270NIGMS NIH HHS R44 GM076847NIGMS NIH HHS R44 GM081928NIGMS NIH HHS R44 GM084555NIGMS NIH HHS R44 GM121126NIGMS NIH HHS R44 GM128480NIGMS NIH HHS U01 GM121667
Abstract
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.
Identifiers
What OpenQuestion holds
Textmetadata
LicenceCC BY
Read underepoch 390
Registered trials
None linked
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.